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 3oic_1_A DATA FIRST_RESID 3 DATA SEQUENCE QNKCALVTGS SRGVGKAAAI RLAENGYNIV INYARSKKAA LETAEEIEKL DATA SEQUENCE GVKVLVVKAN VGQPAKIKEM FQQIDETFGR LDVFVNNAAS GVLRPVMELE DATA SEQUENCE ETHWDWTMNI NAKALLFCAQ EAAKLMEKNG GGHIVSISSL GSIRYLENYT DATA SEQUENCE TVGVSKAALE ALTRYLAVEL SPKQIIVNAV SGGAIXXXXX XXFPNREDLL DATA SEQUENCE EDARQNTPAG RMVEIKDMVD TVEFLVSSKA DMIRGQTIIV DGGRSLLVLE DATA SEQUENCE HHHH 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.986 176.000 -0.024 0.000 1.003 3 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 3 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 4 N N 0.852 119.530 118.700 -0.037 0.000 2.374 4 N HA 0.264 5.004 4.740 -0.000 0.000 0.241 4 N C -0.832 174.617 175.510 -0.102 0.000 1.262 4 N CA -0.165 52.832 53.050 -0.089 0.000 0.880 4 N CB 0.253 38.681 38.487 -0.098 0.000 1.105 4 N HN 0.310 nan 8.380 nan 0.000 0.438 5 K N 0.079 120.383 120.400 -0.161 0.000 2.168 5 K HA 0.323 4.643 4.320 -0.000 0.000 0.258 5 K C -0.292 176.293 176.600 -0.024 0.000 1.010 5 K CA -0.390 55.843 56.287 -0.091 0.000 0.929 5 K CB 0.681 33.089 32.500 -0.153 0.000 0.998 5 K HN 0.518 nan 8.250 nan 0.000 0.479 6 C N 1.366 120.687 119.300 0.035 0.000 2.379 6 C HA 0.829 5.289 4.460 -0.000 0.000 0.323 6 C C -0.738 174.286 174.990 0.056 0.000 1.262 6 C CA -0.490 58.482 59.018 -0.077 0.000 1.581 6 C CB -0.316 27.270 27.740 -0.257 0.000 2.221 6 C HN 0.755 nan 8.230 nan 0.000 0.497 7 A N 6.679 129.496 122.820 -0.005 0.000 2.318 7 A HA 0.670 4.990 4.320 -0.000 0.000 0.317 7 A C -0.952 176.634 177.584 0.003 0.000 1.159 7 A CA -0.476 51.525 52.037 -0.060 0.000 0.799 7 A CB 0.792 19.640 19.000 -0.253 0.000 1.194 7 A HN 1.067 nan 8.150 nan 0.000 0.479 8 L N 4.007 125.279 121.223 0.081 0.000 2.289 8 L HA 0.681 5.021 4.340 -0.000 0.000 0.285 8 L C -1.311 175.690 176.870 0.219 0.000 1.049 8 L CA -0.525 54.382 54.840 0.112 0.000 0.804 8 L CB 1.408 43.493 42.059 0.043 0.000 1.195 8 L HN 0.453 nan 8.230 nan 0.000 0.428 9 V N 3.227 123.232 119.914 0.152 0.000 2.444 9 V HA 0.337 4.456 4.120 -0.000 0.000 0.294 9 V C 0.341 176.528 176.094 0.155 0.000 1.022 9 V CA -0.656 61.737 62.300 0.155 0.000 0.850 9 V CB 1.889 33.758 31.823 0.077 0.000 0.992 9 V HN 0.885 nan 8.190 nan 0.000 0.426 10 T N 0.527 115.204 114.554 0.206 0.000 2.904 10 T HA 0.537 4.887 4.350 -0.000 0.000 0.290 10 T C 1.108 175.873 174.700 0.108 0.000 1.018 10 T CA 0.276 62.472 62.100 0.159 0.000 1.075 10 T CB 1.340 70.340 68.868 0.220 0.000 0.986 10 T HN 1.912 nan 8.240 nan 0.000 0.523 11 G N 1.283 110.139 108.800 0.094 0.000 2.305 11 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.287 11 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.287 11 G C 0.425 175.376 174.900 0.085 0.000 1.036 11 G CA 0.291 45.444 45.100 0.088 0.000 0.887 11 G HN 1.632 nan 8.290 nan 0.000 0.505 12 S N -1.068 114.689 115.700 0.095 0.000 2.561 12 S HA 0.435 4.905 4.470 -0.000 0.000 0.245 12 S C 1.705 176.351 174.600 0.076 0.000 1.001 12 S CA 0.720 58.967 58.200 0.078 0.000 1.002 12 S CB 0.585 63.828 63.200 0.071 0.000 0.805 12 S HN 1.208 nan 8.310 nan 0.000 0.458 13 S N 1.277 117.030 115.700 0.089 0.000 2.528 13 S HA 0.218 4.688 4.470 -0.000 0.000 0.219 13 S C 0.731 175.355 174.600 0.040 0.000 0.985 13 S CA -0.579 57.657 58.200 0.060 0.000 0.914 13 S CB -0.257 62.981 63.200 0.064 0.000 0.776 13 S HN 0.827 nan 8.310 nan 0.000 0.526 14 R N -0.943 119.586 120.500 0.048 0.000 2.829 14 R HA 0.580 4.919 4.340 -0.000 0.000 0.267 14 R C 0.702 177.025 176.300 0.038 0.000 1.051 14 R CA -0.320 55.802 56.100 0.038 0.000 0.927 14 R CB -0.278 30.044 30.300 0.037 0.000 1.292 14 R HN 0.401 nan 8.270 nan 0.000 0.445 15 G N 0.543 109.362 108.800 0.032 0.000 2.611 15 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.301 15 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.301 15 G C 0.740 175.656 174.900 0.027 0.000 1.233 15 G CA 0.861 45.979 45.100 0.031 0.000 0.993 15 G HN 0.920 nan 8.290 nan 0.000 0.553 16 V N 1.754 121.684 119.914 0.027 0.000 2.488 16 V HA 0.242 4.362 4.120 -0.000 0.000 0.246 16 V C 2.956 179.063 176.094 0.023 0.000 1.046 16 V CA 2.809 65.122 62.300 0.022 0.000 1.053 16 V CB -0.855 30.979 31.823 0.019 0.000 0.679 16 V HN 1.579 nan 8.190 nan 0.000 0.458 17 G N -0.114 108.704 108.800 0.030 0.000 2.491 17 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.218 17 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.218 17 G C 1.599 176.519 174.900 0.033 0.000 1.180 17 G CA 1.339 46.460 45.100 0.036 0.000 0.774 17 G HN 0.547 nan 8.290 nan 0.000 0.562 18 K N 0.598 121.019 120.400 0.035 0.000 2.009 18 K HA 0.009 4.329 4.320 -0.000 0.000 0.210 18 K C 2.805 179.419 176.600 0.024 0.000 1.049 18 K CA 1.531 57.837 56.287 0.031 0.000 0.929 18 K CB -0.438 32.079 32.500 0.029 0.000 0.714 18 K HN 0.197 nan 8.250 nan 0.000 0.440 19 A N 0.930 123.762 122.820 0.021 0.000 1.940 19 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 19 A C 2.334 179.926 177.584 0.013 0.000 1.176 19 A CA 2.016 54.063 52.037 0.017 0.000 0.631 19 A CB -0.874 18.136 19.000 0.016 0.000 0.814 19 A HN 0.546 nan 8.150 nan 0.000 0.446 20 A N -0.266 122.560 122.820 0.009 0.000 1.898 20 A HA 0.201 4.521 4.320 -0.000 0.000 0.216 20 A C 2.484 180.063 177.584 -0.008 0.000 1.181 20 A CA 1.954 53.989 52.037 -0.003 0.000 0.620 20 A CB -0.952 18.043 19.000 -0.009 0.000 0.819 20 A HN 1.066 nan 8.150 nan 0.000 0.442 21 A N -0.300 122.524 122.820 0.006 0.000 1.969 21 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 21 A C 2.102 179.697 177.584 0.019 0.000 1.169 21 A CA 1.281 53.323 52.037 0.010 0.000 0.635 21 A CB -0.488 18.528 19.000 0.027 0.000 0.810 21 A HN 0.495 nan 8.150 nan 0.000 0.445 22 I N -1.204 119.379 120.570 0.021 0.000 2.110 22 I HA -0.243 3.927 4.170 -0.000 0.000 0.236 22 I C 2.683 178.818 176.117 0.029 0.000 1.068 22 I CA 1.786 63.102 61.300 0.026 0.000 1.333 22 I CB -0.351 37.663 38.000 0.022 0.000 1.054 22 I HN 0.328 nan 8.210 nan 0.000 0.402 23 R N 1.337 121.850 120.500 0.023 0.000 2.113 23 R HA -0.213 4.127 4.340 -0.000 0.000 0.244 23 R C 2.123 178.449 176.300 0.043 0.000 1.142 23 R CA 1.884 58.001 56.100 0.027 0.000 0.953 23 R CB -0.757 29.553 30.300 0.018 0.000 0.860 23 R HN 0.301 nan 8.270 nan 0.000 0.438 24 L N -0.504 120.734 121.223 0.025 0.000 2.093 24 L HA -0.031 4.308 4.340 -0.000 0.000 0.208 24 L C 2.521 179.492 176.870 0.168 0.000 1.085 24 L CA 1.193 56.067 54.840 0.057 0.000 0.755 24 L CB -0.526 41.459 42.059 -0.123 0.000 0.904 24 L HN 0.357 nan 8.230 nan 0.000 0.435 25 A N -0.076 122.801 122.820 0.095 0.000 1.933 25 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 25 A C 2.129 179.758 177.584 0.074 0.000 1.175 25 A CA 1.659 53.749 52.037 0.088 0.000 0.628 25 A CB -0.435 18.598 19.000 0.054 0.000 0.814 25 A HN 0.455 nan 8.150 nan 0.000 0.444 26 E N -0.317 119.921 120.200 0.064 0.000 2.409 26 E HA -0.105 4.245 4.350 -0.000 0.000 0.198 26 E C 0.597 177.228 176.600 0.052 0.000 1.024 26 E CA 0.656 57.085 56.400 0.047 0.000 0.861 26 E CB -0.039 29.684 29.700 0.039 0.000 0.788 26 E HN 0.501 nan 8.360 nan 0.000 0.521 27 N N -0.775 117.982 118.700 0.094 0.000 2.236 27 N HA 0.081 4.820 4.740 -0.000 0.000 0.196 27 N C 0.492 175.996 175.510 -0.010 0.000 1.114 27 N CA 0.699 53.798 53.050 0.083 0.000 0.859 27 N CB 1.539 40.131 38.487 0.175 0.000 0.982 27 N HN 0.198 nan 8.380 nan 0.000 0.493 28 G N -0.017 108.784 108.800 0.002 0.000 2.131 28 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.223 28 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.223 28 G C -0.541 174.260 174.900 -0.166 0.000 0.990 28 G CA -0.413 44.633 45.100 -0.090 0.000 0.671 28 G HN 0.285 nan 8.290 nan 0.000 0.521 29 Y N 1.027 121.295 120.300 -0.054 0.000 2.319 29 Y HA 0.357 4.906 4.550 -0.000 0.000 0.328 29 Y C 1.265 177.099 175.900 -0.110 0.000 1.133 29 Y CA -0.344 57.705 58.100 -0.085 0.000 1.265 29 Y CB 0.487 38.900 38.460 -0.078 0.000 1.218 29 Y HN 0.226 nan 8.280 nan 0.000 0.508 30 N N 3.254 121.917 118.700 -0.062 0.000 2.454 30 N HA 0.103 4.842 4.740 -0.000 0.000 0.260 30 N C -1.085 174.310 175.510 -0.192 0.000 1.218 30 N CA -0.139 52.787 53.050 -0.206 0.000 0.904 30 N CB 0.425 38.548 38.487 -0.607 0.000 1.065 30 N HN 0.305 nan 8.380 nan 0.000 0.462 31 I N 2.461 122.985 120.570 -0.076 0.000 2.404 31 I HA 0.243 4.413 4.170 -0.000 0.000 0.293 31 I C -0.099 176.062 176.117 0.073 0.000 0.992 31 I CA -0.757 60.541 61.300 -0.003 0.000 1.149 31 I CB 1.544 39.567 38.000 0.038 0.000 1.315 31 I HN 0.182 nan 8.210 nan 0.000 0.446 32 V N 6.397 126.358 119.914 0.079 0.000 2.333 32 V HA 0.336 4.456 4.120 -0.000 0.000 0.274 32 V C 0.386 176.533 176.094 0.089 0.000 1.028 32 V CA -0.573 61.803 62.300 0.125 0.000 0.851 32 V CB 1.399 33.290 31.823 0.113 0.000 1.000 32 V HN 0.366 nan 8.190 nan 0.000 0.456 33 I N 4.625 125.256 120.570 0.102 0.000 2.371 33 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 33 I C 0.217 176.410 176.117 0.128 0.000 1.028 33 I CA 0.167 61.531 61.300 0.107 0.000 1.345 33 I CB 1.174 39.236 38.000 0.104 0.000 1.407 33 I HN 0.757 nan 8.210 nan 0.000 0.501 34 N N 6.788 125.557 118.700 0.114 0.000 2.321 34 N HA 0.534 5.274 4.740 -0.000 0.000 0.299 34 N C -1.253 174.349 175.510 0.153 0.000 1.048 34 N CA -0.487 52.611 53.050 0.081 0.000 0.836 34 N CB 1.491 39.978 38.487 -0.000 0.000 1.269 34 N HN 0.421 nan 8.380 nan 0.000 0.486 35 Y N 0.751 121.058 120.300 0.012 0.000 2.553 35 Y HA 0.847 5.397 4.550 -0.000 0.000 0.347 35 Y C -1.367 174.543 175.900 0.017 0.000 1.019 35 Y CA -1.556 56.555 58.100 0.018 0.000 1.032 35 Y CB 1.092 39.561 38.460 0.016 0.000 1.284 35 Y HN 0.583 nan 8.280 nan 0.000 0.466 36 A N 4.700 127.536 122.820 0.026 0.000 2.317 36 A HA 0.664 4.984 4.320 -0.000 0.000 0.327 36 A C -0.272 177.405 177.584 0.156 0.000 1.178 36 A CA -1.005 51.011 52.037 -0.035 0.000 0.817 36 A CB 0.539 19.544 19.000 0.007 0.000 1.189 36 A HN 1.126 nan 8.150 nan 0.000 0.489 37 R N 1.272 121.855 120.500 0.139 0.000 3.786 37 R HA -0.128 4.212 4.340 -0.000 0.000 0.085 37 R C -0.242 176.212 176.300 0.257 0.000 0.667 37 R CA 1.394 57.628 56.100 0.222 0.000 0.690 37 R CB -1.167 29.193 30.300 0.099 0.000 1.271 37 R HN 2.078 nan 8.270 nan 0.000 0.180 38 S N 1.487 117.305 115.700 0.196 0.000 4.043 38 S HA -0.057 4.413 4.470 -0.000 0.000 0.402 38 S C 0.612 175.084 174.600 -0.212 0.000 0.815 38 S CA 0.470 58.688 58.200 0.029 0.000 0.987 38 S CB -0.635 62.599 63.200 0.057 0.000 0.643 38 S HN 0.860 nan 8.310 nan 0.000 0.663 39 K N 0.945 121.162 120.400 -0.304 0.000 2.211 39 K HA -0.159 4.160 4.320 -0.000 0.000 0.204 39 K C 1.951 178.343 176.600 -0.347 0.000 1.047 39 K CA 1.758 57.717 56.287 -0.545 0.000 0.935 39 K CB -0.099 32.265 32.500 -0.227 0.000 0.728 39 K HN 0.453 nan 8.250 nan 0.000 0.452 40 K N 0.514 120.800 120.400 -0.190 0.000 1.965 40 K HA -0.085 4.235 4.320 -0.000 0.000 0.214 40 K C 1.832 178.364 176.600 -0.114 0.000 1.046 40 K CA 1.722 57.939 56.287 -0.117 0.000 0.944 40 K CB -0.575 31.884 32.500 -0.068 0.000 0.726 40 K HN 0.172 nan 8.250 nan 0.000 0.441 41 A N 0.577 123.339 122.820 -0.097 0.000 1.917 41 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 41 A C 2.349 179.878 177.584 -0.091 0.000 1.182 41 A CA 2.473 54.468 52.037 -0.069 0.000 0.633 41 A CB -1.222 17.756 19.000 -0.036 0.000 0.819 41 A HN 0.487 nan 8.150 nan 0.000 0.448 42 A N -0.587 122.124 122.820 -0.182 0.000 1.877 42 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 42 A C 2.186 179.689 177.584 -0.134 0.000 1.186 42 A CA 1.549 53.470 52.037 -0.193 0.000 0.620 42 A CB -0.552 18.150 19.000 -0.496 0.000 0.822 42 A HN 0.474 nan 8.150 nan 0.000 0.443 43 L N -1.044 120.083 121.223 -0.160 0.000 2.109 43 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 43 L C 2.541 179.381 176.870 -0.051 0.000 1.086 43 L CA 1.159 55.945 54.840 -0.091 0.000 0.760 43 L CB -0.458 41.545 42.059 -0.093 0.000 0.910 43 L HN 0.459 nan 8.230 nan 0.000 0.437 44 E N -0.437 119.731 120.200 -0.053 0.000 2.070 44 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 44 E C 2.098 178.688 176.600 -0.017 0.000 1.004 44 E CA 1.981 58.363 56.400 -0.030 0.000 0.805 44 E CB -0.070 29.612 29.700 -0.029 0.000 0.744 44 E HN 0.342 nan 8.360 nan 0.000 0.451 45 T N 0.097 114.640 114.554 -0.019 0.000 2.821 45 T HA -0.118 4.231 4.350 -0.000 0.000 0.267 45 T C 1.804 176.510 174.700 0.010 0.000 1.046 45 T CA 1.053 63.152 62.100 -0.001 0.000 1.139 45 T CB -0.166 68.706 68.868 0.005 0.000 0.871 45 T HN 0.269 nan 8.240 nan 0.000 0.454 46 A N 1.156 123.980 122.820 0.007 0.000 1.933 46 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 46 A C 2.175 179.772 177.584 0.021 0.000 1.175 46 A CA 1.935 53.986 52.037 0.023 0.000 0.628 46 A CB -0.554 18.459 19.000 0.021 0.000 0.814 46 A HN 0.621 nan 8.150 nan 0.000 0.444 47 E N -0.309 119.897 120.200 0.009 0.000 2.031 47 E HA -0.223 4.126 4.350 -0.000 0.000 0.193 47 E C 1.995 178.603 176.600 0.014 0.000 0.994 47 E CA 1.171 57.577 56.400 0.010 0.000 0.800 47 E CB -0.228 29.473 29.700 0.002 0.000 0.752 47 E HN 0.665 nan 8.360 nan 0.000 0.447 48 E N 0.135 120.342 120.200 0.011 0.000 2.086 48 E HA -0.249 4.100 4.350 -0.000 0.000 0.205 48 E C 2.159 178.772 176.600 0.020 0.000 1.027 48 E CA 1.601 58.010 56.400 0.014 0.000 0.830 48 E CB -0.154 29.553 29.700 0.013 0.000 0.751 48 E HN 0.324 nan 8.360 nan 0.000 0.456 49 I N 1.145 121.730 120.570 0.025 0.000 2.118 49 I HA -0.266 3.903 4.170 -0.000 0.000 0.241 49 I C 2.242 178.379 176.117 0.034 0.000 1.070 49 I CA 1.460 62.779 61.300 0.032 0.000 1.327 49 I CB -1.374 36.651 38.000 0.041 0.000 1.034 49 I HN 0.149 nan 8.210 nan 0.000 0.405 50 E N 0.548 120.769 120.200 0.035 0.000 2.209 50 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 50 E C 1.379 177.996 176.600 0.028 0.000 0.993 50 E CA 0.920 57.341 56.400 0.036 0.000 0.819 50 E CB -0.103 29.618 29.700 0.035 0.000 0.745 50 E HN 0.407 nan 8.360 nan 0.000 0.477 51 K N 0.226 120.639 120.400 0.022 0.000 2.665 51 K HA 0.066 4.385 4.320 -0.000 0.000 0.214 51 K C 0.219 176.830 176.600 0.018 0.000 1.032 51 K CA 0.119 56.416 56.287 0.018 0.000 1.198 51 K CB 0.263 32.772 32.500 0.014 0.000 0.941 51 K HN 0.070 nan 8.250 nan 0.000 0.491 52 L N -0.595 120.640 121.223 0.021 0.000 3.229 52 L HA 0.246 4.586 4.340 -0.000 0.000 0.286 52 L C 0.629 177.510 176.870 0.018 0.000 1.239 52 L CA -0.504 54.347 54.840 0.019 0.000 1.035 52 L CB 0.858 42.930 42.059 0.022 0.000 1.408 52 L HN 0.317 nan 8.230 nan 0.000 0.593 53 G N 0.036 108.847 108.800 0.019 0.000 2.752 53 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.234 53 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.234 53 G C -0.173 174.743 174.900 0.026 0.000 1.367 53 G CA -0.640 44.472 45.100 0.020 0.000 0.879 53 G HN 0.354 nan 8.290 nan 0.000 0.563 54 V N -1.133 118.797 119.914 0.028 0.000 3.322 54 V HA -0.138 3.982 4.120 -0.000 0.000 0.477 54 V C 0.615 176.746 176.094 0.062 0.000 0.682 54 V CA 1.272 63.592 62.300 0.033 0.000 2.020 54 V CB -0.606 31.235 31.823 0.029 0.000 2.473 54 V HN 1.153 nan 8.190 nan 0.000 0.500 55 K N 3.660 124.116 120.400 0.093 0.000 2.237 55 K HA 0.692 5.012 4.320 -0.000 0.000 0.270 55 K C -0.275 176.446 176.600 0.201 0.000 1.015 55 K CA -0.509 55.880 56.287 0.172 0.000 0.949 55 K CB 1.566 34.251 32.500 0.309 0.000 0.976 55 K HN 0.485 nan 8.250 nan 0.000 0.472 56 V N 3.032 123.074 119.914 0.213 0.000 2.823 56 V HA 0.451 4.571 4.120 -0.000 0.000 0.312 56 V C -1.051 175.184 176.094 0.236 0.000 1.072 56 V CA -1.083 61.344 62.300 0.211 0.000 0.937 56 V CB 1.758 33.652 31.823 0.118 0.000 1.013 56 V HN 0.543 nan 8.190 nan 0.000 0.430 57 L N 3.913 125.285 121.223 0.249 0.000 2.408 57 L HA 0.819 5.158 4.340 -0.000 0.000 0.268 57 L C -0.972 175.973 176.870 0.125 0.000 0.986 57 L CA -0.203 54.729 54.840 0.153 0.000 0.820 57 L CB 2.161 44.302 42.059 0.136 0.000 1.303 57 L HN 0.435 nan 8.230 nan 0.000 0.411 58 V N 5.296 125.270 119.914 0.099 0.000 2.417 58 V HA 0.778 4.898 4.120 -0.000 0.000 0.291 58 V C -0.699 175.481 176.094 0.143 0.000 1.024 58 V CA -0.504 61.878 62.300 0.137 0.000 0.861 58 V CB 1.826 33.722 31.823 0.122 0.000 0.985 58 V HN 0.599 nan 8.190 nan 0.000 0.436 59 V N 4.320 124.324 119.914 0.149 0.000 2.888 59 V HA 0.559 4.679 4.120 -0.000 0.000 0.309 59 V C -0.692 175.329 176.094 -0.121 0.000 1.114 59 V CA -1.295 61.023 62.300 0.029 0.000 0.940 59 V CB 2.155 33.949 31.823 -0.049 0.000 1.021 59 V HN 0.962 nan 8.190 nan 0.000 0.426 60 K N 2.412 122.633 120.400 -0.300 0.000 2.185 60 K HA 0.970 5.289 4.320 -0.000 0.000 0.269 60 K C -0.590 175.781 176.600 -0.381 0.000 0.987 60 K CA -0.235 55.613 56.287 -0.732 0.000 0.865 60 K CB 2.086 34.127 32.500 -0.766 0.000 1.090 60 K HN 1.305 nan 8.250 nan 0.000 0.450 61 A N 2.035 124.645 122.820 -0.350 0.000 2.590 61 A HA 0.503 4.822 4.320 -0.000 0.000 0.296 61 A C -1.847 175.661 177.584 -0.127 0.000 1.050 61 A CA -0.884 51.041 52.037 -0.187 0.000 0.697 61 A CB 1.273 20.195 19.000 -0.130 0.000 1.277 61 A HN 0.740 nan 8.150 nan 0.000 0.411 62 N N -0.323 118.334 118.700 -0.071 0.000 2.381 62 N HA 0.534 5.274 4.740 -0.000 0.000 0.294 62 N C 1.366 176.875 175.510 -0.001 0.000 1.216 62 N CA 0.003 53.037 53.050 -0.026 0.000 0.803 62 N CB 2.005 40.480 38.487 -0.019 0.000 1.372 62 N HN 1.167 nan 8.380 nan 0.000 0.500 63 V N -0.730 119.196 119.914 0.020 0.000 2.439 63 V HA -0.036 4.084 4.120 -0.000 0.000 0.253 63 V C 1.343 177.418 176.094 -0.031 0.000 1.074 63 V CA 2.045 64.355 62.300 0.017 0.000 1.076 63 V CB -1.367 30.473 31.823 0.028 0.000 0.664 63 V HN 0.672 nan 8.190 nan 0.000 0.461 64 G N 0.055 108.838 108.800 -0.029 0.000 3.424 64 G HA2 0.365 4.325 3.960 -0.000 0.000 0.263 64 G HA3 0.365 4.325 3.960 -0.000 0.000 0.263 64 G C 0.413 175.273 174.900 -0.067 0.000 1.310 64 G CA -0.220 44.848 45.100 -0.054 0.000 1.089 64 G HN 0.674 nan 8.290 nan 0.000 0.534 65 Q N 0.040 119.797 119.800 -0.071 0.000 3.255 65 Q HA 0.146 4.486 4.340 -0.000 0.000 0.231 65 Q C -2.172 173.803 176.000 -0.041 0.000 0.935 65 Q CA -1.681 54.090 55.803 -0.052 0.000 0.714 65 Q CB 2.467 31.186 28.738 -0.031 0.000 1.345 65 Q HN 0.095 nan 8.270 nan 0.000 0.463 66 P HA -0.192 nan 4.420 nan 0.000 0.215 66 P C 1.119 178.511 177.300 0.153 0.000 1.157 66 P CA 1.381 64.443 63.100 -0.063 0.000 0.863 66 P CB 0.313 31.907 31.700 -0.177 0.000 0.787 67 A N -0.212 122.657 122.820 0.081 0.000 1.969 67 A HA -0.139 4.180 4.320 -0.000 0.000 0.218 67 A C 2.156 179.784 177.584 0.073 0.000 1.169 67 A CA 1.328 53.418 52.037 0.088 0.000 0.635 67 A CB -0.945 18.085 19.000 0.049 0.000 0.810 67 A HN 0.001 nan 8.150 nan 0.000 0.445 68 K N -0.244 120.182 120.400 0.043 0.000 2.148 68 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 68 K C 1.715 178.329 176.600 0.024 0.000 1.050 68 K CA 1.057 57.352 56.287 0.014 0.000 0.942 68 K CB -0.387 32.100 32.500 -0.021 0.000 0.724 68 K HN 0.612 nan 8.250 nan 0.000 0.446 69 I N 0.834 121.465 120.570 0.101 0.000 2.233 69 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 69 I C 2.164 178.396 176.117 0.191 0.000 1.093 69 I CA 1.156 62.541 61.300 0.142 0.000 1.380 69 I CB -0.107 38.109 38.000 0.361 0.000 1.067 69 I HN 0.057 nan 8.210 nan 0.000 0.413 70 K N 0.710 121.266 120.400 0.260 0.000 2.063 70 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 70 K C 1.992 178.683 176.600 0.151 0.000 1.048 70 K CA 1.592 58.018 56.287 0.233 0.000 0.928 70 K CB -0.161 32.439 32.500 0.167 0.000 0.713 70 K HN 0.360 nan 8.250 nan 0.000 0.442 71 E N 0.680 120.928 120.200 0.080 0.000 2.077 71 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 71 E C 2.017 178.614 176.600 -0.006 0.000 0.989 71 E CA 1.220 57.640 56.400 0.033 0.000 0.800 71 E CB -0.112 29.596 29.700 0.013 0.000 0.746 71 E HN 0.320 nan 8.360 nan 0.000 0.452 72 M N 0.329 119.887 119.600 -0.070 0.000 2.080 72 M HA -0.209 4.270 4.480 -0.000 0.000 0.260 72 M C 1.576 177.743 176.300 -0.222 0.000 1.068 72 M CA 1.750 56.934 55.300 -0.193 0.000 1.109 72 M CB -0.144 32.265 32.600 -0.318 0.000 1.342 72 M HN 0.016 nan 8.290 nan 0.000 0.405 73 F N 0.613 120.535 119.950 -0.048 0.000 2.293 73 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 73 F C 2.653 178.432 175.800 -0.035 0.000 1.086 73 F CA 1.660 59.623 58.000 -0.062 0.000 1.375 73 F CB -0.859 38.081 39.000 -0.099 0.000 1.045 73 F HN 0.363 nan 8.300 nan 0.000 0.516 74 Q N 0.381 120.256 119.800 0.126 0.000 2.230 74 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 74 Q C 1.899 177.917 176.000 0.030 0.000 0.963 74 Q CA 1.409 57.253 55.803 0.068 0.000 0.866 74 Q CB -0.223 28.544 28.738 0.049 0.000 0.931 74 Q HN 0.459 nan 8.270 nan 0.000 0.452 75 Q N -0.122 119.681 119.800 0.006 0.000 2.083 75 Q HA -0.065 4.275 4.340 -0.000 0.000 0.198 75 Q C 2.141 178.126 176.000 -0.024 0.000 0.969 75 Q CA 1.391 57.179 55.803 -0.024 0.000 0.838 75 Q CB -0.028 28.684 28.738 -0.042 0.000 0.900 75 Q HN 0.486 nan 8.270 nan 0.000 0.436 76 I N 1.214 121.797 120.570 0.022 0.000 2.163 76 I HA -0.295 3.874 4.170 -0.000 0.000 0.243 76 I C 2.116 178.303 176.117 0.115 0.000 1.085 76 I CA 1.417 62.782 61.300 0.108 0.000 1.347 76 I CB -0.344 37.749 38.000 0.155 0.000 1.044 76 I HN 0.210 nan 8.210 nan 0.000 0.408 77 D N 0.827 121.284 120.400 0.095 0.000 2.149 77 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 77 D C 2.056 178.373 176.300 0.029 0.000 0.990 77 D CA 1.476 55.522 54.000 0.076 0.000 0.839 77 D CB 0.059 40.897 40.800 0.063 0.000 0.948 77 D HN 0.329 nan 8.370 nan 0.000 0.460 78 E N -1.457 118.736 120.200 -0.010 0.000 2.318 78 E HA -0.004 4.345 4.350 -0.000 0.000 0.193 78 E C 1.643 178.177 176.600 -0.109 0.000 0.998 78 E CA 0.685 57.059 56.400 -0.043 0.000 0.859 78 E CB 0.342 30.018 29.700 -0.040 0.000 0.812 78 E HN 0.254 nan 8.360 nan 0.000 0.492 79 T N -0.269 114.167 114.554 -0.198 0.000 2.852 79 T HA 0.003 4.353 4.350 -0.000 0.000 0.256 79 T C 0.963 175.351 174.700 -0.520 0.000 1.038 79 T CA 0.836 62.661 62.100 -0.457 0.000 1.141 79 T CB 0.013 68.423 68.868 -0.763 0.000 0.869 79 T HN 0.083 nan 8.240 nan 0.000 0.439 80 F N -0.108 119.856 119.950 0.023 0.000 2.752 80 F HA 0.451 4.978 4.527 -0.000 0.000 0.310 80 F C 1.874 177.689 175.800 0.026 0.000 1.097 80 F CA -0.279 57.737 58.000 0.027 0.000 1.238 80 F CB -0.120 38.901 39.000 0.036 0.000 1.061 80 F HN 0.260 nan 8.300 nan 0.000 0.591 81 G N 1.819 110.724 108.800 0.174 0.000 2.168 81 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.257 81 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.257 81 G C 0.267 175.236 174.900 0.115 0.000 0.997 81 G CA 0.560 45.728 45.100 0.114 0.000 0.708 81 G HN 0.619 nan 8.290 nan 0.000 0.520 82 R N -2.209 118.383 120.500 0.153 0.000 2.664 82 R HA 0.698 5.038 4.340 -0.000 0.000 0.260 82 R C -2.172 174.197 176.300 0.115 0.000 1.062 82 R CA -1.167 54.999 56.100 0.111 0.000 0.902 82 R CB 0.867 31.221 30.300 0.090 0.000 1.258 82 R HN 0.822 nan 8.270 nan 0.000 0.465 83 L N 1.925 123.201 121.223 0.088 0.000 2.470 83 L HA 0.512 4.852 4.340 -0.000 0.000 0.268 83 L C -0.913 176.014 176.870 0.094 0.000 0.964 83 L CA -0.098 54.796 54.840 0.090 0.000 0.839 83 L CB 2.325 44.446 42.059 0.103 0.000 1.276 83 L HN 0.867 nan 8.230 nan 0.000 0.403 84 D N 2.898 123.368 120.400 0.117 0.000 2.514 84 D HA 0.204 4.844 4.640 -0.000 0.000 0.249 84 D C -0.412 175.988 176.300 0.166 0.000 1.036 84 D CA 0.782 54.874 54.000 0.153 0.000 0.911 84 D CB 1.351 42.278 40.800 0.212 0.000 1.145 84 D HN 0.250 nan 8.370 nan 0.000 0.495 85 V N 2.099 122.078 119.914 0.108 0.000 2.482 85 V HA 0.279 4.399 4.120 -0.000 0.000 0.295 85 V C -1.430 174.750 176.094 0.143 0.000 1.026 85 V CA -0.840 61.484 62.300 0.039 0.000 0.856 85 V CB 2.489 34.153 31.823 -0.265 0.000 1.001 85 V HN -0.020 nan 8.190 nan 0.000 0.424 86 F N 6.395 126.347 119.950 0.003 0.000 2.460 86 F HA 0.704 5.231 4.527 -0.000 0.000 0.341 86 F C -0.541 175.270 175.800 0.018 0.000 1.130 86 F CA -1.446 56.573 58.000 0.033 0.000 0.962 86 F CB 1.848 40.901 39.000 0.089 0.000 1.171 86 F HN 0.216 nan 8.300 nan 0.000 0.436 87 V N 6.920 126.858 119.914 0.040 0.000 2.288 87 V HA 0.196 4.316 4.120 -0.000 0.000 0.266 87 V C 0.264 176.133 176.094 -0.374 0.000 1.048 87 V CA -0.641 61.535 62.300 -0.206 0.000 0.842 87 V CB 0.585 32.371 31.823 -0.060 0.000 1.064 87 V HN 0.785 nan 8.190 nan 0.000 0.472 88 N N 4.216 122.436 118.700 -0.800 0.000 2.605 88 N HA 0.064 4.804 4.740 -0.000 0.000 0.258 88 N C -0.048 175.337 175.510 -0.208 0.000 1.156 88 N CA -0.296 52.337 53.050 -0.695 0.000 1.008 88 N CB 0.174 38.138 38.487 -0.871 0.000 1.354 88 N HN 0.589 nan 8.380 nan 0.000 0.509 89 N N 2.695 121.361 118.700 -0.056 0.000 2.437 89 N HA 0.182 4.922 4.740 -0.000 0.000 0.243 89 N C -0.499 175.024 175.510 0.023 0.000 1.041 89 N CA -0.332 52.713 53.050 -0.009 0.000 0.940 89 N CB 1.192 39.695 38.487 0.026 0.000 1.133 89 N HN 0.494 nan 8.380 nan 0.000 0.506 90 A N 2.636 125.463 122.820 0.013 0.000 2.630 90 A HA 0.519 4.838 4.320 -0.000 0.000 0.290 90 A C 0.818 178.419 177.584 0.028 0.000 1.267 90 A CA -0.133 51.920 52.037 0.027 0.000 0.950 90 A CB -0.089 18.925 19.000 0.023 0.000 1.144 90 A HN 0.598 nan 8.150 nan 0.000 0.527 91 A N 0.125 122.960 122.820 0.025 0.000 2.574 91 A HA 0.377 4.696 4.320 -0.000 0.000 0.283 91 A C 1.643 179.246 177.584 0.033 0.000 1.270 91 A CA 0.741 52.794 52.037 0.027 0.000 0.945 91 A CB -0.509 18.502 19.000 0.019 0.000 1.127 91 A HN 0.767 nan 8.150 nan 0.000 0.522 92 S N -1.554 114.170 115.700 0.040 0.000 2.496 92 S HA 0.314 4.784 4.470 -0.000 0.000 0.224 92 S C 1.543 176.172 174.600 0.048 0.000 0.996 92 S CA 0.918 59.146 58.200 0.046 0.000 0.927 92 S CB -0.345 62.888 63.200 0.055 0.000 0.774 92 S HN 1.801 nan 8.310 nan 0.000 0.524 93 G N 0.949 109.778 108.800 0.048 0.000 2.168 93 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 93 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 93 G C 0.079 175.015 174.900 0.060 0.000 0.997 93 G CA 0.195 45.325 45.100 0.049 0.000 0.708 93 G HN 0.652 nan 8.290 nan 0.000 0.520 94 V N 0.786 120.739 119.914 0.065 0.000 2.655 94 V HA 0.390 4.510 4.120 -0.000 0.000 0.300 94 V C 0.890 177.037 176.094 0.087 0.000 1.044 94 V CA -0.312 62.031 62.300 0.072 0.000 1.095 94 V CB 1.357 33.221 31.823 0.068 0.000 0.952 94 V HN 0.268 nan 8.190 nan 0.000 0.485 95 L N 5.757 127.040 121.223 0.100 0.000 2.343 95 L HA 0.631 4.971 4.340 -0.000 0.000 0.275 95 L C 0.211 177.205 176.870 0.207 0.000 1.056 95 L CA -0.048 54.890 54.840 0.163 0.000 0.804 95 L CB 1.542 43.703 42.059 0.169 0.000 1.203 95 L HN 0.826 nan 8.230 nan 0.000 0.440 96 R N 1.831 122.479 120.500 0.247 0.000 2.807 96 R HA 0.758 5.098 4.340 -0.000 0.000 0.276 96 R C -2.806 173.615 176.300 0.202 0.000 0.979 96 R CA -2.051 54.181 56.100 0.220 0.000 0.928 96 R CB 0.956 31.315 30.300 0.098 0.000 1.191 96 R HN 0.254 nan 8.270 nan 0.000 0.471 97 P HA -0.049 nan 4.420 nan 0.000 0.265 97 P C -0.407 176.782 177.300 -0.186 0.000 1.193 97 P CA -0.263 62.665 63.100 -0.287 0.000 0.765 97 P CB 0.563 32.161 31.700 -0.171 0.000 0.823 98 V N 5.376 125.144 119.914 -0.243 0.000 2.585 98 V HA 0.007 4.127 4.120 -0.000 0.000 0.296 98 V C 0.820 176.847 176.094 -0.113 0.000 1.035 98 V CA 0.431 62.655 62.300 -0.127 0.000 1.084 98 V CB -0.095 31.660 31.823 -0.113 0.000 0.953 98 V HN 0.482 nan 8.190 nan 0.000 0.483 99 M N 3.542 123.097 119.600 -0.076 0.000 2.274 99 M HA 0.300 4.780 4.480 -0.000 0.000 0.344 99 M C 1.326 177.581 176.300 -0.076 0.000 1.161 99 M CA -0.036 55.216 55.300 -0.080 0.000 1.126 99 M CB 0.541 33.093 32.600 -0.080 0.000 1.522 99 M HN 0.660 nan 8.290 nan 0.000 0.461 100 E N 1.032 121.180 120.200 -0.086 0.000 2.097 100 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 100 E C 1.560 178.102 176.600 -0.097 0.000 1.000 100 E CA 0.978 57.330 56.400 -0.079 0.000 0.804 100 E CB -0.067 29.584 29.700 -0.081 0.000 0.740 100 E HN 0.470 nan 8.360 nan 0.000 0.454 101 L N 1.882 123.004 121.223 -0.169 0.000 2.030 101 L HA -0.316 4.024 4.340 -0.000 0.000 0.222 101 L C 1.819 178.601 176.870 -0.147 0.000 1.082 101 L CA 2.007 56.664 54.840 -0.305 0.000 0.785 101 L CB -0.463 41.342 42.059 -0.423 0.000 0.895 101 L HN 0.144 nan 8.230 nan 0.000 0.439 102 E N -1.262 118.940 120.200 0.003 0.000 2.204 102 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 102 E C 1.974 178.685 176.600 0.185 0.000 0.989 102 E CA 0.840 57.340 56.400 0.167 0.000 0.824 102 E CB -0.070 29.686 29.700 0.093 0.000 0.756 102 E HN 0.507 nan 8.360 nan 0.000 0.477 103 E N 0.418 120.678 120.200 0.099 0.000 2.130 103 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 103 E C 2.154 178.845 176.600 0.151 0.000 0.998 103 E CA 1.921 58.379 56.400 0.096 0.000 0.806 103 E CB -0.202 29.524 29.700 0.043 0.000 0.738 103 E HN 0.377 nan 8.360 nan 0.000 0.459 104 T N -2.652 112.029 114.554 0.212 0.000 2.985 104 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 104 T C 0.697 175.638 174.700 0.402 0.000 1.076 104 T CA 0.893 63.161 62.100 0.280 0.000 1.135 104 T CB -0.018 69.019 68.868 0.282 0.000 0.890 104 T HN 0.143 nan 8.240 nan 0.000 0.480 105 H N -1.588 117.706 119.070 0.375 0.000 3.140 105 H HA 0.054 4.610 4.556 -0.000 0.000 0.336 105 H C -0.498 174.953 175.328 0.205 0.000 1.142 105 H CA -0.804 55.376 56.048 0.220 0.000 1.308 105 H CB 0.809 30.584 29.762 0.022 0.000 1.970 105 H HN 0.171 nan 8.280 nan 0.000 0.521 106 W N 5.037 126.274 121.300 -0.105 0.000 2.331 106 W HA -0.174 4.486 4.660 -0.000 0.000 0.291 106 W C 0.320 176.889 176.519 0.084 0.000 1.214 106 W CA 1.857 59.203 57.345 0.001 0.000 1.228 106 W CB 0.093 29.493 29.460 -0.100 0.000 1.135 106 W HN 0.648 nan 8.180 nan 0.000 0.537 107 D N -0.401 120.123 120.400 0.207 0.000 2.182 107 D HA -0.204 4.436 4.640 -0.000 0.000 0.201 107 D C 1.706 177.789 176.300 -0.362 0.000 0.986 107 D CA 1.786 55.645 54.000 -0.235 0.000 0.847 107 D CB -1.141 39.386 40.800 -0.455 0.000 0.942 107 D HN 0.373 nan 8.370 nan 0.000 0.467 108 W N 0.996 122.280 121.300 -0.026 0.000 2.418 108 W HA -0.091 4.569 4.660 -0.000 0.000 0.292 108 W C 2.550 178.986 176.519 -0.139 0.000 1.213 108 W CA 0.823 58.128 57.345 -0.066 0.000 1.283 108 W CB -0.772 28.676 29.460 -0.020 0.000 1.119 108 W HN -0.144 nan 8.180 nan 0.000 0.542 109 T N 0.869 115.418 114.554 -0.008 0.000 2.684 109 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 109 T C 1.881 176.414 174.700 -0.279 0.000 1.036 109 T CA 1.663 63.658 62.100 -0.175 0.000 1.148 109 T CB -0.382 68.286 68.868 -0.333 0.000 0.863 109 T HN -0.064 nan 8.240 nan 0.000 0.436 110 M N 1.523 120.849 119.600 -0.457 0.000 2.117 110 M HA -0.039 4.441 4.480 -0.000 0.000 0.262 110 M C 2.131 178.318 176.300 -0.188 0.000 1.065 110 M CA 1.245 56.317 55.300 -0.381 0.000 1.114 110 M CB -1.478 30.864 32.600 -0.430 0.000 1.361 110 M HN 0.183 nan 8.290 nan 0.000 0.408 111 N N 0.993 119.610 118.700 -0.138 0.000 2.025 111 N HA -0.115 4.625 4.740 -0.000 0.000 0.194 111 N C 1.873 177.376 175.510 -0.012 0.000 1.044 111 N CA 1.429 54.451 53.050 -0.047 0.000 0.851 111 N CB -0.543 37.960 38.487 0.026 0.000 1.036 111 N HN 0.351 nan 8.380 nan 0.000 0.422 112 I N 1.304 121.879 120.570 0.009 0.000 2.151 112 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 112 I C 1.620 177.724 176.117 -0.021 0.000 1.080 112 I CA 1.099 62.397 61.300 -0.002 0.000 1.339 112 I CB -0.249 37.749 38.000 -0.003 0.000 1.039 112 I HN 0.136 nan 8.210 nan 0.000 0.409 113 N N 0.779 119.451 118.700 -0.047 0.000 2.216 113 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 113 N C 1.858 177.359 175.510 -0.014 0.000 1.017 113 N CA 1.436 54.465 53.050 -0.035 0.000 0.861 113 N CB -0.389 38.058 38.487 -0.066 0.000 0.986 113 N HN 0.354 nan 8.380 nan 0.000 0.428 114 A N 1.119 123.921 122.820 -0.030 0.000 1.898 114 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 114 A C 2.166 179.761 177.584 0.018 0.000 1.181 114 A CA 1.290 53.320 52.037 -0.011 0.000 0.620 114 A CB -0.415 18.565 19.000 -0.034 0.000 0.819 114 A HN 0.210 nan 8.150 nan 0.000 0.442 115 K N -0.403 120.005 120.400 0.013 0.000 2.103 115 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 115 K C 2.166 178.821 176.600 0.092 0.000 1.048 115 K CA 1.192 57.503 56.287 0.040 0.000 0.930 115 K CB -0.277 32.235 32.500 0.020 0.000 0.716 115 K HN 0.429 nan 8.250 nan 0.000 0.444 116 A N 0.937 123.799 122.820 0.070 0.000 1.898 116 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 116 A C 2.060 179.757 177.584 0.188 0.000 1.181 116 A CA 1.132 53.235 52.037 0.111 0.000 0.620 116 A CB -0.578 18.458 19.000 0.060 0.000 0.819 116 A HN 0.259 nan 8.150 nan 0.000 0.442 117 L N -0.991 120.309 121.223 0.128 0.000 2.012 117 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 117 L C 2.498 179.464 176.870 0.160 0.000 1.073 117 L CA 0.910 55.825 54.840 0.126 0.000 0.748 117 L CB -0.489 41.607 42.059 0.063 0.000 0.891 117 L HN 0.300 nan 8.230 nan 0.000 0.431 118 L N -1.114 120.198 121.223 0.149 0.000 2.027 118 L HA -0.222 4.117 4.340 -0.000 0.000 0.206 118 L C 2.320 179.310 176.870 0.200 0.000 1.074 118 L CA 1.705 56.639 54.840 0.157 0.000 0.745 118 L CB -1.065 41.062 42.059 0.113 0.000 0.898 118 L HN 0.143 nan 8.230 nan 0.000 0.433 119 F N -0.436 119.566 119.950 0.086 0.000 2.095 119 F HA -0.310 4.217 4.527 -0.000 0.000 0.298 119 F C 2.582 178.460 175.800 0.131 0.000 1.104 119 F CA 1.820 59.873 58.000 0.088 0.000 1.232 119 F CB -0.466 38.581 39.000 0.078 0.000 0.987 119 F HN 0.110 nan 8.300 nan 0.000 0.475 120 C N 0.448 119.967 119.300 0.365 0.000 2.429 120 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 120 C C 3.176 178.358 174.990 0.320 0.000 1.262 120 C CA 1.136 60.381 59.018 0.378 0.000 1.733 120 C CB -1.799 26.292 27.740 0.584 0.000 2.010 120 C HN 0.653 nan 8.230 nan 0.000 0.483 121 A N 0.023 123.049 122.820 0.343 0.000 1.933 121 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 121 A C 2.187 179.808 177.584 0.062 0.000 1.175 121 A CA 1.949 54.167 52.037 0.303 0.000 0.628 121 A CB -0.786 18.319 19.000 0.175 0.000 0.814 121 A HN 0.771 nan 8.150 nan 0.000 0.444 122 Q N -0.743 119.035 119.800 -0.036 0.000 2.079 122 Q HA -0.205 4.134 4.340 -0.000 0.000 0.200 122 Q C 1.699 177.518 176.000 -0.302 0.000 0.974 122 Q CA 1.544 57.268 55.803 -0.132 0.000 0.840 122 Q CB -0.167 28.506 28.738 -0.108 0.000 0.898 122 Q HN 0.575 nan 8.270 nan 0.000 0.430 123 E N 0.944 120.851 120.200 -0.488 0.000 2.017 123 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 123 E C 2.051 178.001 176.600 -1.083 0.000 0.997 123 E CA 1.273 57.222 56.400 -0.751 0.000 0.804 123 E CB -0.659 28.563 29.700 -0.796 0.000 0.757 123 E HN 0.504 nan 8.360 nan 0.000 0.448 124 A N 1.585 123.622 122.820 -1.304 0.000 1.971 124 A HA -0.260 4.060 4.320 -0.000 0.000 0.222 124 A C 2.398 179.735 177.584 -0.410 0.000 1.182 124 A CA 2.744 54.217 52.037 -0.941 0.000 0.649 124 A CB -0.713 18.015 19.000 -0.452 0.000 0.818 124 A HN 0.296 nan 8.150 nan 0.000 0.458 125 A N -1.012 121.645 122.820 -0.271 0.000 1.968 125 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 125 A C 2.033 179.521 177.584 -0.160 0.000 1.169 125 A CA 1.885 53.834 52.037 -0.148 0.000 0.638 125 A CB -0.313 18.629 19.000 -0.097 0.000 0.812 125 A HN 0.485 nan 8.150 nan 0.000 0.446 126 K N -0.799 119.466 120.400 -0.224 0.000 2.097 126 K HA -0.059 4.260 4.320 -0.000 0.000 0.206 126 K C 1.776 178.291 176.600 -0.140 0.000 1.049 126 K CA 1.149 57.332 56.287 -0.173 0.000 0.933 126 K CB -0.265 32.121 32.500 -0.190 0.000 0.717 126 K HN 0.420 nan 8.250 nan 0.000 0.442 127 L N 0.415 121.531 121.223 -0.177 0.000 2.034 127 L HA -0.014 4.325 4.340 -0.000 0.000 0.203 127 L C 1.830 178.672 176.870 -0.047 0.000 1.074 127 L CA 1.598 56.383 54.840 -0.091 0.000 0.748 127 L CB -0.406 41.612 42.059 -0.067 0.000 0.905 127 L HN 0.172 nan 8.230 nan 0.000 0.439 128 M N -0.067 119.501 119.600 -0.053 0.000 2.116 128 M HA -0.282 4.197 4.480 -0.000 0.000 0.255 128 M C 1.961 178.251 176.300 -0.016 0.000 1.075 128 M CA 2.406 57.699 55.300 -0.012 0.000 1.087 128 M CB -0.774 31.825 32.600 -0.001 0.000 1.340 128 M HN 0.485 nan 8.290 nan 0.000 0.402 129 E N 0.317 120.495 120.200 -0.037 0.000 2.409 129 E HA -0.184 4.165 4.350 -0.000 0.000 0.198 129 E C 1.577 178.165 176.600 -0.021 0.000 1.024 129 E CA 0.914 57.296 56.400 -0.031 0.000 0.861 129 E CB -0.089 29.585 29.700 -0.043 0.000 0.788 129 E HN 0.341 nan 8.360 nan 0.000 0.521 130 K N 1.708 122.099 120.400 -0.016 0.000 2.097 130 K HA -0.072 4.247 4.320 -0.000 0.000 0.205 130 K C 1.339 177.942 176.600 0.005 0.000 1.050 130 K CA 1.479 57.764 56.287 -0.004 0.000 0.938 130 K CB -0.058 32.443 32.500 0.002 0.000 0.718 130 K HN 0.392 nan 8.250 nan 0.000 0.442 131 N N -0.728 117.979 118.700 0.012 0.000 2.376 131 N HA 0.104 4.844 4.740 -0.000 0.000 0.249 131 N C 0.008 175.527 175.510 0.015 0.000 1.140 131 N CA 0.482 53.544 53.050 0.019 0.000 0.870 131 N CB 0.805 39.312 38.487 0.033 0.000 1.124 131 N HN 0.133 nan 8.380 nan 0.000 0.505 132 G N 0.318 109.120 108.800 0.004 0.000 2.295 132 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.287 132 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.287 132 G C 0.696 175.593 174.900 -0.005 0.000 1.055 132 G CA 0.547 45.646 45.100 -0.002 0.000 0.922 132 G HN 0.974 nan 8.290 nan 0.000 0.503 133 G N -1.497 107.299 108.800 -0.007 0.000 2.598 133 G HA2 0.448 4.407 3.960 -0.000 0.000 0.244 133 G HA3 0.448 4.407 3.960 -0.000 0.000 0.244 133 G C 1.231 176.141 174.900 0.017 0.000 1.302 133 G CA 0.934 46.027 45.100 -0.012 0.000 0.903 133 G HN 2.770 nan 8.290 nan 0.000 0.575 134 G N -2.797 106.003 108.800 0.001 0.000 2.513 134 G HA2 0.596 4.555 3.960 -0.000 0.000 0.182 134 G HA3 0.596 4.555 3.960 -0.000 0.000 0.182 134 G C -1.307 173.588 174.900 -0.008 0.000 1.190 134 G CA 0.476 45.623 45.100 0.078 0.000 0.987 134 G HN 1.609 nan 8.290 nan 0.000 0.479 135 H N -0.853 118.233 119.070 0.028 0.000 2.637 135 H HA 0.772 5.328 4.556 -0.000 0.000 0.363 135 H C -0.523 174.818 175.328 0.021 0.000 1.131 135 H CA -0.368 55.682 56.048 0.004 0.000 1.183 135 H CB 1.939 31.689 29.762 -0.021 0.000 1.637 135 H HN 0.478 nan 8.280 nan 0.000 0.531 136 I N 2.576 123.206 120.570 0.099 0.000 2.466 136 I HA 0.303 4.472 4.170 -0.000 0.000 0.289 136 I C -0.830 175.261 176.117 -0.043 0.000 1.026 136 I CA -1.021 60.292 61.300 0.021 0.000 1.078 136 I CB 2.011 40.025 38.000 0.022 0.000 1.249 136 I HN 0.268 nan 8.210 nan 0.000 0.429 137 V N 5.738 125.584 119.914 -0.114 0.000 2.378 137 V HA 0.509 4.629 4.120 -0.000 0.000 0.288 137 V C -0.235 175.752 176.094 -0.178 0.000 1.016 137 V CA 0.016 62.252 62.300 -0.107 0.000 0.840 137 V CB 1.809 33.602 31.823 -0.051 0.000 0.994 137 V HN 0.750 nan 8.190 nan 0.000 0.431 138 S N 8.180 123.800 115.700 -0.133 0.000 2.513 138 S HA 0.675 5.145 4.470 -0.000 0.000 0.276 138 S C -0.133 174.422 174.600 -0.074 0.000 1.254 138 S CA -0.418 57.703 58.200 -0.131 0.000 1.053 138 S CB 0.750 63.901 63.200 -0.083 0.000 0.958 138 S HN 0.882 nan 8.310 nan 0.000 0.491 139 I N -0.173 120.357 120.570 -0.067 0.000 2.740 139 I HA 0.920 5.090 4.170 -0.000 0.000 0.303 139 I C -0.409 175.701 176.117 -0.012 0.000 1.044 139 I CA -0.650 60.632 61.300 -0.030 0.000 1.064 139 I CB 2.250 40.234 38.000 -0.026 0.000 1.249 139 I HN 0.538 nan 8.210 nan 0.000 0.433 140 S N 2.577 118.279 115.700 0.004 0.000 2.537 140 S HA 0.709 5.178 4.470 -0.000 0.000 0.271 140 S C -1.275 173.341 174.600 0.026 0.000 1.148 140 S CA -0.314 57.896 58.200 0.016 0.000 0.868 140 S CB 1.899 65.110 63.200 0.019 0.000 1.115 140 S HN 1.091 nan 8.310 nan 0.000 0.461 141 S N 2.997 118.718 115.700 0.035 0.000 2.537 141 S HA 0.617 5.087 4.470 -0.000 0.000 0.270 141 S C -1.525 173.110 174.600 0.058 0.000 1.142 141 S CA -0.686 57.538 58.200 0.041 0.000 0.870 141 S CB 1.147 64.366 63.200 0.032 0.000 1.112 141 S HN 0.717 nan 8.310 nan 0.000 0.466 142 L N 4.345 125.611 121.223 0.071 0.000 2.828 142 L HA 0.406 4.746 4.340 -0.000 0.000 0.233 142 L C 1.722 178.633 176.870 0.068 0.000 1.250 142 L CA -0.552 54.349 54.840 0.101 0.000 1.125 142 L CB -0.232 41.928 42.059 0.168 0.000 1.432 142 L HN 0.990 nan 8.230 nan 0.000 0.444 143 G N 1.220 110.048 108.800 0.046 0.000 3.268 143 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.295 143 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.295 143 G C 0.738 175.646 174.900 0.013 0.000 0.916 143 G CA 0.825 45.938 45.100 0.023 0.000 0.901 143 G HN 0.532 nan 8.290 nan 0.000 1.124 144 S N -1.382 114.313 115.700 -0.009 0.000 2.589 144 S HA 0.643 5.113 4.470 -0.000 0.000 0.272 144 S C 0.439 175.034 174.600 -0.008 0.000 1.096 144 S CA -0.174 58.006 58.200 -0.034 0.000 0.985 144 S CB 1.629 64.771 63.200 -0.097 0.000 1.278 144 S HN 0.925 nan 8.310 nan 0.000 0.528 145 I N 0.937 121.479 120.570 -0.045 0.000 2.841 145 I HA 0.226 4.396 4.170 -0.000 0.000 0.324 145 I C 1.010 177.074 176.117 -0.088 0.000 1.483 145 I CA -0.419 60.873 61.300 -0.014 0.000 0.835 145 I CB -0.185 37.833 38.000 0.031 0.000 1.771 145 I HN 0.639 nan 8.210 nan 0.000 0.590 146 R N 0.549 120.906 120.500 -0.238 0.000 2.178 146 R HA -0.233 4.107 4.340 -0.000 0.000 0.257 146 R C 0.761 176.842 176.300 -0.366 0.000 1.163 146 R CA 2.332 58.126 56.100 -0.511 0.000 0.981 146 R CB -0.382 29.294 30.300 -1.039 0.000 0.878 146 R HN 0.566 nan 8.270 nan 0.000 0.454 147 Y N -1.719 118.569 120.300 -0.020 0.000 2.723 147 Y HA 0.199 4.749 4.550 -0.000 0.000 0.272 147 Y C 1.452 177.392 175.900 0.067 0.000 1.142 147 Y CA -0.625 57.509 58.100 0.056 0.000 1.217 147 Y CB 0.418 38.969 38.460 0.152 0.000 1.391 147 Y HN -0.160 nan 8.280 nan 0.000 0.479 148 L N 1.932 123.296 121.223 0.235 0.000 4.572 148 L HA -0.323 4.016 4.340 -0.000 0.000 0.533 148 L C 0.523 177.432 176.870 0.066 0.000 0.912 148 L CA 0.956 55.875 54.840 0.130 0.000 0.951 148 L CB -0.121 41.993 42.059 0.092 0.000 1.831 148 L HN 0.215 nan 8.230 nan 0.000 1.090 149 E N 1.264 121.513 120.200 0.082 0.000 2.320 149 E HA 0.218 4.568 4.350 -0.000 0.000 0.234 149 E C 0.017 176.488 176.600 -0.215 0.000 1.290 149 E CA 0.138 56.525 56.400 -0.022 0.000 1.545 149 E CB -0.193 29.520 29.700 0.022 0.000 1.379 149 E HN 0.641 nan 8.360 nan 0.000 0.437 150 N N -0.362 118.147 118.700 -0.318 0.000 6.525 150 N HA -0.182 4.558 4.740 -0.000 0.000 0.415 150 N C -1.493 173.644 175.510 -0.622 0.000 1.149 150 N CA -0.024 52.584 53.050 -0.736 0.000 1.766 150 N CB -0.449 37.117 38.487 -1.535 0.000 0.752 150 N HN 0.250 nan 8.380 nan 0.000 0.415 151 Y N -2.673 117.652 120.300 0.042 0.000 2.772 151 Y HA -0.197 4.353 4.550 -0.000 0.000 0.057 151 Y C 0.037 176.007 175.900 0.115 0.000 1.956 151 Y CA 0.627 58.783 58.100 0.094 0.000 1.202 151 Y CB -1.548 36.989 38.460 0.128 0.000 1.862 151 Y HN 0.608 nan 8.280 nan 0.000 0.294 152 T N 1.131 115.803 114.554 0.195 0.000 2.865 152 T HA 0.528 4.878 4.350 -0.000 0.000 0.294 152 T C -0.047 174.732 174.700 0.132 0.000 1.119 152 T CA 0.040 62.228 62.100 0.145 0.000 1.007 152 T CB 2.105 71.029 68.868 0.093 0.000 1.225 152 T HN 0.631 nan 8.240 nan 0.000 0.515 153 T N 0.828 115.445 114.554 0.105 0.000 2.908 153 T HA 0.094 4.443 4.350 -0.000 0.000 0.325 153 T C 1.498 176.229 174.700 0.052 0.000 1.092 153 T CA 0.644 62.792 62.100 0.080 0.000 1.125 153 T CB 0.122 69.042 68.868 0.086 0.000 1.016 153 T HN 0.734 nan 8.240 nan 0.000 0.550 154 V N 2.175 122.118 119.914 0.048 0.000 3.647 154 V HA 0.463 4.583 4.120 -0.000 0.000 0.279 154 V C 1.174 177.278 176.094 0.016 0.000 1.314 154 V CA 0.380 62.698 62.300 0.030 0.000 1.125 154 V CB -0.887 30.962 31.823 0.043 0.000 0.907 154 V HN 0.866 nan 8.190 nan 0.000 0.434 155 G N 0.941 109.756 108.800 0.025 0.000 2.544 155 G HA2 0.460 4.420 3.960 -0.000 0.000 0.242 155 G HA3 0.460 4.420 3.960 -0.000 0.000 0.242 155 G C -0.219 174.677 174.900 -0.006 0.000 1.247 155 G CA 0.461 45.577 45.100 0.026 0.000 0.840 155 G HN 1.082 nan 8.290 nan 0.000 0.578 156 V N -0.659 119.257 119.914 0.004 0.000 2.994 156 V HA 0.826 4.945 4.120 -0.000 0.000 0.318 156 V C 0.514 176.639 176.094 0.051 0.000 1.085 156 V CA -0.449 61.844 62.300 -0.012 0.000 0.998 156 V CB 1.253 33.064 31.823 -0.019 0.000 1.063 156 V HN 1.061 nan 8.190 nan 0.000 0.447 157 S N 1.154 116.900 115.700 0.078 0.000 2.600 157 S HA 0.252 4.722 4.470 -0.000 0.000 0.265 157 S C 0.967 175.613 174.600 0.076 0.000 1.325 157 S CA 0.276 58.559 58.200 0.139 0.000 1.002 157 S CB 1.004 64.332 63.200 0.213 0.000 0.921 157 S HN 1.143 nan 8.310 nan 0.000 0.554 158 K N 1.323 121.766 120.400 0.072 0.000 2.063 158 K HA -0.064 4.255 4.320 -0.000 0.000 0.208 158 K C 1.986 178.609 176.600 0.040 0.000 1.048 158 K CA 1.966 58.281 56.287 0.046 0.000 0.928 158 K CB -1.191 31.331 32.500 0.036 0.000 0.713 158 K HN 0.706 nan 8.250 nan 0.000 0.442 159 A N 0.891 123.739 122.820 0.048 0.000 1.858 159 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 159 A C 2.511 180.110 177.584 0.025 0.000 1.190 159 A CA 2.159 54.217 52.037 0.035 0.000 0.617 159 A CB -1.294 17.731 19.000 0.041 0.000 0.827 159 A HN 0.512 nan 8.150 nan 0.000 0.443 160 A N -0.782 122.051 122.820 0.022 0.000 1.933 160 A HA -0.022 4.297 4.320 -0.000 0.000 0.218 160 A C 2.129 179.718 177.584 0.009 0.000 1.175 160 A CA 1.752 53.789 52.037 0.001 0.000 0.628 160 A CB -0.593 18.392 19.000 -0.024 0.000 0.814 160 A HN 0.606 nan 8.150 nan 0.000 0.444 161 L N -0.014 121.219 121.223 0.017 0.000 2.017 161 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 161 L C 2.334 179.219 176.870 0.025 0.000 1.073 161 L CA 2.493 57.344 54.840 0.019 0.000 0.745 161 L CB -0.692 41.379 42.059 0.020 0.000 0.894 161 L HN 0.506 nan 8.230 nan 0.000 0.432 162 E N -0.155 120.060 120.200 0.026 0.000 2.049 162 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 162 E C 2.006 178.628 176.600 0.036 0.000 1.007 162 E CA 1.673 58.090 56.400 0.028 0.000 0.809 162 E CB -0.131 29.584 29.700 0.025 0.000 0.749 162 E HN 0.583 nan 8.360 nan 0.000 0.450 163 A N 1.923 124.763 122.820 0.033 0.000 1.898 163 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 163 A C 2.397 180.025 177.584 0.073 0.000 1.181 163 A CA 1.266 53.329 52.037 0.043 0.000 0.620 163 A CB -0.752 18.259 19.000 0.019 0.000 0.819 163 A HN 0.434 nan 8.150 nan 0.000 0.442 164 L N -0.270 120.987 121.223 0.056 0.000 2.046 164 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 164 L C 2.485 179.431 176.870 0.127 0.000 1.077 164 L CA 2.685 57.577 54.840 0.086 0.000 0.747 164 L CB -0.761 41.325 42.059 0.045 0.000 0.896 164 L HN 0.490 nan 8.230 nan 0.000 0.432 165 T N -1.146 113.453 114.554 0.075 0.000 2.942 165 T HA -0.205 4.144 4.350 -0.000 0.000 0.265 165 T C 2.027 176.757 174.700 0.050 0.000 1.062 165 T CA 1.147 63.281 62.100 0.056 0.000 1.139 165 T CB -0.208 68.676 68.868 0.026 0.000 0.883 165 T HN 0.516 nan 8.240 nan 0.000 0.468 166 R N -0.958 119.577 120.500 0.059 0.000 2.080 166 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 166 R C 2.241 178.574 176.300 0.055 0.000 1.137 166 R CA 2.022 58.151 56.100 0.047 0.000 0.943 166 R CB -1.018 29.314 30.300 0.053 0.000 0.846 166 R HN 0.573 nan 8.270 nan 0.000 0.431 167 Y N 1.119 121.417 120.300 -0.003 0.000 2.081 167 Y HA -0.254 4.296 4.550 -0.000 0.000 0.280 167 Y C 1.884 177.781 175.900 -0.005 0.000 1.163 167 Y CA 2.202 60.300 58.100 -0.003 0.000 1.135 167 Y CB -0.399 38.062 38.460 0.001 0.000 0.970 167 Y HN 0.087 nan 8.280 nan 0.000 0.498 168 L N -0.162 121.061 121.223 0.000 0.000 2.043 168 L HA -0.291 4.048 4.340 -0.000 0.000 0.212 168 L C 2.804 179.586 176.870 -0.147 0.000 1.075 168 L CA 1.288 56.073 54.840 -0.091 0.000 0.752 168 L CB -1.101 40.979 42.059 0.034 0.000 0.891 168 L HN 0.396 nan 8.230 nan 0.000 0.432 169 A N 0.080 122.840 122.820 -0.099 0.000 1.877 169 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 169 A C 2.387 179.895 177.584 -0.128 0.000 1.186 169 A CA 1.943 53.925 52.037 -0.092 0.000 0.620 169 A CB -1.007 17.959 19.000 -0.057 0.000 0.822 169 A HN 0.335 nan 8.150 nan 0.000 0.443 170 V N -1.204 118.613 119.914 -0.162 0.000 2.490 170 V HA -0.198 3.921 4.120 -0.000 0.000 0.250 170 V C 2.058 178.021 176.094 -0.219 0.000 1.061 170 V CA 2.878 65.075 62.300 -0.173 0.000 1.064 170 V CB -0.706 31.024 31.823 -0.155 0.000 0.670 170 V HN 0.565 nan 8.190 nan 0.000 0.461 171 E N -0.123 119.878 120.200 -0.332 0.000 2.152 171 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 171 E C 1.670 178.171 176.600 -0.165 0.000 0.983 171 E CA 1.390 57.616 56.400 -0.290 0.000 0.818 171 E CB 0.011 29.470 29.700 -0.402 0.000 0.758 171 E HN 0.580 nan 8.360 nan 0.000 0.467 172 L N -0.853 120.284 121.223 -0.143 0.000 2.749 172 L HA 0.273 4.613 4.340 -0.000 0.000 0.242 172 L C 1.924 178.741 176.870 -0.088 0.000 1.103 172 L CA 0.470 55.250 54.840 -0.100 0.000 0.906 172 L CB -0.205 41.804 42.059 -0.083 0.000 1.228 172 L HN -0.025 nan 8.230 nan 0.000 0.517 173 S N 0.948 116.592 115.700 -0.093 0.000 2.374 173 S HA -0.126 4.343 4.470 -0.000 0.000 0.227 173 S C -0.694 173.863 174.600 -0.071 0.000 1.037 173 S CA 1.728 59.878 58.200 -0.082 0.000 1.024 173 S CB -0.732 62.422 63.200 -0.076 0.000 0.861 173 S HN 0.289 nan 8.310 nan 0.000 0.456 174 P HA 0.012 nan 4.420 nan 0.000 0.239 174 P C 0.423 177.691 177.300 -0.052 0.000 1.184 174 P CA 0.940 64.007 63.100 -0.056 0.000 0.760 174 P CB 0.015 31.682 31.700 -0.056 0.000 0.884 175 K N -1.444 118.922 120.400 -0.058 0.000 2.413 175 K HA 0.168 4.488 4.320 -0.000 0.000 0.204 175 K C 0.046 176.615 176.600 -0.052 0.000 1.041 175 K CA -0.130 56.126 56.287 -0.051 0.000 1.082 175 K CB 0.526 32.994 32.500 -0.054 0.000 0.871 175 K HN -0.249 nan 8.250 nan 0.000 0.535 176 Q N 0.423 120.186 119.800 -0.061 0.000 2.504 176 Q HA -0.132 4.208 4.340 -0.000 0.000 0.274 176 Q C -1.023 174.921 176.000 -0.094 0.000 1.103 176 Q CA 0.625 56.385 55.803 -0.072 0.000 0.962 176 Q CB -1.632 27.074 28.738 -0.053 0.000 1.322 176 Q HN 0.378 nan 8.270 nan 0.000 0.500 177 I N 0.834 121.347 120.570 -0.095 0.000 2.339 177 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 177 I C 0.364 176.397 176.117 -0.139 0.000 0.994 177 I CA -0.668 60.570 61.300 -0.103 0.000 1.191 177 I CB 1.082 39.049 38.000 -0.055 0.000 1.343 177 I HN 0.065 nan 8.210 nan 0.000 0.458 178 I N 7.306 127.734 120.570 -0.236 0.000 2.322 178 I HA 0.199 4.368 4.170 -0.000 0.000 0.292 178 I C -0.403 175.646 176.117 -0.114 0.000 1.060 178 I CA -0.482 60.674 61.300 -0.241 0.000 1.309 178 I CB 0.707 38.422 38.000 -0.475 0.000 1.415 178 I HN 0.208 nan 8.210 nan 0.000 0.492 179 V N 7.321 127.195 119.914 -0.067 0.000 2.347 179 V HA 0.431 4.551 4.120 -0.000 0.000 0.280 179 V C 0.085 176.169 176.094 -0.016 0.000 1.021 179 V CA -0.553 61.728 62.300 -0.031 0.000 0.847 179 V CB 1.005 32.810 31.823 -0.030 0.000 0.990 179 V HN 0.728 nan 8.190 nan 0.000 0.444 180 N N 2.311 121.008 118.700 -0.005 0.000 3.167 180 N HA 0.908 5.648 4.740 -0.000 0.000 0.323 180 N C -0.757 174.750 175.510 -0.005 0.000 1.478 180 N CA -0.487 52.565 53.050 0.004 0.000 0.753 180 N CB 2.595 41.095 38.487 0.021 0.000 1.721 180 N HN 0.717 nan 8.380 nan 0.000 0.618 181 A N -0.033 122.790 122.820 0.005 0.000 2.606 181 A HA 0.693 5.013 4.320 -0.000 0.000 0.293 181 A C -1.586 176.004 177.584 0.010 0.000 1.082 181 A CA -0.468 51.567 52.037 -0.003 0.000 0.685 181 A CB 1.258 20.258 19.000 -0.001 0.000 1.284 181 A HN 0.249 nan 8.150 nan 0.000 0.408 182 V N 0.374 120.290 119.914 0.003 0.000 2.760 182 V HA 0.806 4.925 4.120 -0.000 0.000 0.309 182 V C -0.083 176.017 176.094 0.009 0.000 1.077 182 V CA -0.492 61.815 62.300 0.012 0.000 0.910 182 V CB 1.794 33.626 31.823 0.014 0.000 1.008 182 V HN 1.102 nan 8.190 nan 0.000 0.424 183 S N 1.982 117.690 115.700 0.014 0.000 2.526 183 S HA 0.951 5.421 4.470 -0.000 0.000 0.293 183 S C 0.200 174.809 174.600 0.015 0.000 1.092 183 S CA 0.573 58.783 58.200 0.017 0.000 0.980 183 S CB 1.795 65.008 63.200 0.021 0.000 1.048 183 S HN 1.565 nan 8.310 nan 0.000 0.483 184 G N 2.091 110.902 108.800 0.017 0.000 2.229 184 G HA2 0.481 4.441 3.960 -0.000 0.000 0.089 184 G HA3 0.481 4.441 3.960 -0.000 0.000 0.089 184 G C 0.302 175.212 174.900 0.016 0.000 0.832 184 G CA 0.282 45.390 45.100 0.014 0.000 1.234 184 G HN 2.120 nan 8.290 nan 0.000 0.466 185 G N -0.465 108.343 108.800 0.014 0.000 3.055 185 G HA2 0.532 4.491 3.960 -0.000 0.000 0.685 185 G HA3 0.532 4.491 3.960 -0.000 0.000 0.685 185 G C -0.022 174.885 174.900 0.012 0.000 1.212 185 G CA 0.696 45.806 45.100 0.016 0.000 0.822 185 G HN 2.078 nan 8.290 nan 0.000 0.610 186 A N 1.625 124.453 122.820 0.012 0.000 2.250 186 A HA 0.946 5.266 4.320 -0.000 0.000 0.283 186 A C 0.688 178.279 177.584 0.011 0.000 1.206 186 A CA -0.200 51.844 52.037 0.011 0.000 0.840 186 A CB 0.652 19.659 19.000 0.011 0.000 1.220 186 A HN 1.295 nan 8.150 nan 0.000 0.505 196 P HA 0.270 nan 4.420 nan 0.000 0.273 196 P C -0.464 176.878 177.300 0.069 0.000 1.250 196 P CA 0.070 63.206 63.100 0.059 0.000 0.793 196 P CB 0.353 32.075 31.700 0.038 0.000 1.011 197 N N -1.310 117.414 118.700 0.040 0.000 2.857 197 N HA -0.273 4.467 4.740 -0.000 0.000 0.242 197 N C 1.346 176.875 175.510 0.032 0.000 0.983 197 N CA 1.338 54.407 53.050 0.032 0.000 0.934 197 N CB -1.600 36.906 38.487 0.031 0.000 1.115 197 N HN 0.569 nan 8.380 nan 0.000 0.593 198 R N 1.216 121.741 120.500 0.042 0.000 2.301 198 R HA -0.314 4.026 4.340 -0.000 0.000 0.250 198 R C 1.458 177.774 176.300 0.025 0.000 1.102 198 R CA 2.703 58.826 56.100 0.039 0.000 0.933 198 R CB -0.147 30.175 30.300 0.037 0.000 0.955 198 R HN 0.455 nan 8.270 nan 0.000 0.439 199 E N -0.247 119.964 120.200 0.020 0.000 2.106 199 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 199 E C 1.657 178.264 176.600 0.013 0.000 0.984 199 E CA 0.965 57.373 56.400 0.014 0.000 0.806 199 E CB -0.406 29.301 29.700 0.011 0.000 0.750 199 E HN 0.539 nan 8.360 nan 0.000 0.458 200 D N 0.728 121.136 120.400 0.014 0.000 2.183 200 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 200 D C 2.133 178.439 176.300 0.011 0.000 0.969 200 D CA 0.368 54.375 54.000 0.011 0.000 0.842 200 D CB 0.235 41.042 40.800 0.012 0.000 0.957 200 D HN 0.135 nan 8.370 nan 0.000 0.484 201 L N 0.502 121.733 121.223 0.013 0.000 2.141 201 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 201 L C 2.659 179.534 176.870 0.008 0.000 1.094 201 L CA 0.381 55.227 54.840 0.009 0.000 0.763 201 L CB -0.226 41.839 42.059 0.009 0.000 0.908 201 L HN 0.063 nan 8.230 nan 0.000 0.437 202 L N -0.331 120.899 121.223 0.011 0.000 2.072 202 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 202 L C 2.465 179.341 176.870 0.009 0.000 1.079 202 L CA 1.299 56.145 54.840 0.010 0.000 0.752 202 L CB 0.012 42.079 42.059 0.012 0.000 0.906 202 L HN 0.272 nan 8.230 nan 0.000 0.436 203 E N -0.417 119.788 120.200 0.009 0.000 2.106 203 E HA -0.247 4.102 4.350 -0.000 0.000 0.192 203 E C 1.761 178.365 176.600 0.008 0.000 0.984 203 E CA 1.147 57.552 56.400 0.008 0.000 0.806 203 E CB 0.068 29.772 29.700 0.007 0.000 0.750 203 E HN 0.402 nan 8.360 nan 0.000 0.458 204 D N -0.044 120.360 120.400 0.007 0.000 2.104 204 D HA -0.168 4.471 4.640 -0.000 0.000 0.194 204 D C 1.884 178.189 176.300 0.009 0.000 0.994 204 D CA 1.420 55.424 54.000 0.006 0.000 0.830 204 D CB -0.027 40.776 40.800 0.004 0.000 0.959 204 D HN 0.180 nan 8.370 nan 0.000 0.452 205 A N 0.952 123.778 122.820 0.009 0.000 1.933 205 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 205 A C 2.260 179.852 177.584 0.014 0.000 1.175 205 A CA 1.031 53.074 52.037 0.011 0.000 0.628 205 A CB -0.359 18.645 19.000 0.008 0.000 0.814 205 A HN 0.154 nan 8.150 nan 0.000 0.444 206 R N -0.787 119.720 120.500 0.012 0.000 2.081 206 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 206 R C 2.299 178.608 176.300 0.016 0.000 1.131 206 R CA 1.739 57.847 56.100 0.013 0.000 0.960 206 R CB -0.299 30.007 30.300 0.010 0.000 0.856 206 R HN 0.670 nan 8.270 nan 0.000 0.436 207 Q N -0.242 119.567 119.800 0.014 0.000 2.311 207 Q HA 0.002 4.342 4.340 -0.000 0.000 0.203 207 Q C 1.239 177.251 176.000 0.019 0.000 0.954 207 Q CA 0.623 56.434 55.803 0.013 0.000 0.885 207 Q CB 0.252 28.994 28.738 0.007 0.000 0.963 207 Q HN 0.297 nan 8.270 nan 0.000 0.471 208 N N -0.215 118.501 118.700 0.027 0.000 2.353 208 N HA 0.004 4.744 4.740 -0.000 0.000 0.185 208 N C -0.374 175.183 175.510 0.078 0.000 1.098 208 N CA 0.459 53.537 53.050 0.047 0.000 0.872 208 N CB 0.741 39.253 38.487 0.041 0.000 0.970 208 N HN 0.032 nan 8.380 nan 0.000 0.467 209 T N 2.408 116.994 114.554 0.054 0.000 2.795 209 T HA 0.364 4.714 4.350 -0.000 0.000 0.282 209 T C -2.429 172.301 174.700 0.050 0.000 0.980 209 T CA -1.280 60.849 62.100 0.048 0.000 1.012 209 T CB 2.044 70.927 68.868 0.026 0.000 0.936 209 T HN -0.078 nan 8.240 nan 0.000 0.457 210 P HA 0.212 nan 4.420 nan 0.000 0.265 210 P C -0.433 176.883 177.300 0.026 0.000 1.187 210 P CA -0.253 62.874 63.100 0.046 0.000 0.766 210 P CB 0.257 31.979 31.700 0.037 0.000 0.820 211 A N 2.839 125.673 122.820 0.023 0.000 2.520 211 A HA 0.411 4.731 4.320 -0.000 0.000 0.235 211 A C 1.625 179.215 177.584 0.010 0.000 1.065 211 A CA 0.626 52.672 52.037 0.015 0.000 0.764 211 A CB -1.134 17.874 19.000 0.013 0.000 1.002 211 A HN 0.905 nan 8.150 nan 0.000 0.502 212 G N 1.115 109.919 108.800 0.007 0.000 2.189 212 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 212 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 212 G C 0.646 175.547 174.900 0.000 0.000 0.975 212 G CA 0.915 46.017 45.100 0.003 0.000 0.644 212 G HN 0.903 nan 8.290 nan 0.000 0.537 213 R N -0.484 120.017 120.500 0.002 0.000 2.700 213 R HA 0.422 4.762 4.340 -0.000 0.000 0.377 213 R C 0.532 176.831 176.300 -0.002 0.000 1.130 213 R CA -0.345 55.753 56.100 -0.003 0.000 1.055 213 R CB 0.394 30.690 30.300 -0.006 0.000 1.387 213 R HN 0.318 nan 8.270 nan 0.000 0.580 214 M N 2.306 121.907 119.600 0.001 0.000 2.084 214 M HA 0.175 4.655 4.480 -0.000 0.000 0.351 214 M C 0.105 176.405 176.300 0.001 0.000 1.240 214 M CA -0.606 54.695 55.300 0.002 0.000 1.083 214 M CB 1.450 34.053 32.600 0.005 0.000 1.593 214 M HN -0.070 nan 8.290 nan 0.000 0.463 215 V N 2.217 122.131 119.914 -0.000 0.000 2.740 215 V HA 0.220 4.339 4.120 -0.000 0.000 0.303 215 V C 0.160 176.257 176.094 0.004 0.000 1.054 215 V CA -0.275 62.025 62.300 0.000 0.000 1.106 215 V CB 0.082 31.905 31.823 0.000 0.000 0.957 215 V HN 0.794 nan 8.190 nan 0.000 0.486 216 E N 2.162 122.365 120.200 0.004 0.000 2.339 216 E HA 0.494 4.843 4.350 -0.000 0.000 0.262 216 E C 0.713 177.318 176.600 0.008 0.000 0.934 216 E CA -0.956 55.448 56.400 0.007 0.000 0.802 216 E CB 2.461 32.165 29.700 0.006 0.000 1.275 216 E HN 0.534 nan 8.360 nan 0.000 0.427 217 I N 1.306 121.882 120.570 0.010 0.000 2.264 217 I HA -0.328 3.841 4.170 -0.000 0.000 0.248 217 I C 2.425 178.548 176.117 0.011 0.000 1.111 217 I CA 1.562 62.869 61.300 0.012 0.000 1.382 217 I CB -0.276 37.733 38.000 0.014 0.000 1.060 217 I HN 0.503 nan 8.210 nan 0.000 0.418 218 K N 0.135 120.541 120.400 0.010 0.000 2.283 218 K HA -0.168 4.152 4.320 -0.000 0.000 0.202 218 K C 1.174 177.780 176.600 0.010 0.000 1.048 218 K CA 1.453 57.746 56.287 0.010 0.000 0.948 218 K CB -0.288 32.218 32.500 0.010 0.000 0.742 218 K HN 0.273 nan 8.250 nan 0.000 0.458 219 D N 1.406 121.810 120.400 0.007 0.000 2.144 219 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 219 D C 1.935 178.239 176.300 0.008 0.000 0.978 219 D CA 1.306 55.308 54.000 0.004 0.000 0.833 219 D CB -0.074 40.726 40.800 -0.000 0.000 0.961 219 D HN 0.365 nan 8.370 nan 0.000 0.470 220 M N 0.487 120.093 119.600 0.010 0.000 2.236 220 M HA -0.107 4.372 4.480 -0.000 0.000 0.266 220 M C 1.849 178.158 176.300 0.016 0.000 1.070 220 M CA 0.936 56.243 55.300 0.012 0.000 1.137 220 M CB 0.176 32.782 32.600 0.010 0.000 1.378 220 M HN -0.210 nan 8.290 nan 0.000 0.426 221 V N 1.426 121.349 119.914 0.014 0.000 2.343 221 V HA -0.291 3.828 4.120 -0.000 0.000 0.247 221 V C 1.887 177.996 176.094 0.025 0.000 1.051 221 V CA 2.143 64.451 62.300 0.014 0.000 1.036 221 V CB -1.021 30.809 31.823 0.013 0.000 0.654 221 V HN 0.496 nan 8.190 nan 0.000 0.451 222 D N 0.077 120.494 120.400 0.029 0.000 2.106 222 D HA -0.165 4.475 4.640 -0.000 0.000 0.191 222 D C 2.280 178.630 176.300 0.083 0.000 0.997 222 D CA 2.127 56.154 54.000 0.045 0.000 0.834 222 D CB -0.573 40.241 40.800 0.025 0.000 0.956 222 D HN 0.405 nan 8.370 nan 0.000 0.448 223 T N 0.900 115.497 114.554 0.071 0.000 2.684 223 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 223 T C 2.284 177.065 174.700 0.135 0.000 1.036 223 T CA 0.940 63.111 62.100 0.120 0.000 1.148 223 T CB -0.430 68.483 68.868 0.075 0.000 0.863 223 T HN -0.031 nan 8.240 nan 0.000 0.436 224 V N 1.378 121.329 119.914 0.063 0.000 2.332 224 V HA -0.192 3.927 4.120 -0.000 0.000 0.248 224 V C 2.561 178.658 176.094 0.006 0.000 1.055 224 V CA 1.785 64.097 62.300 0.021 0.000 1.038 224 V CB -0.559 31.257 31.823 -0.012 0.000 0.651 224 V HN 0.539 nan 8.190 nan 0.000 0.450 225 E N -0.392 119.827 120.200 0.031 0.000 2.031 225 E HA -0.266 4.083 4.350 -0.000 0.000 0.193 225 E C 2.141 178.768 176.600 0.045 0.000 0.994 225 E CA 1.768 58.182 56.400 0.022 0.000 0.800 225 E CB -0.220 29.509 29.700 0.049 0.000 0.752 225 E HN 0.592 nan 8.360 nan 0.000 0.447 226 F N 1.359 121.298 119.950 -0.020 0.000 2.063 226 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 226 F C 2.093 177.885 175.800 -0.013 0.000 1.109 226 F CA 1.613 59.607 58.000 -0.011 0.000 1.212 226 F CB -0.203 38.795 39.000 -0.004 0.000 0.973 226 F HN 0.001 nan 8.300 nan 0.000 0.480 227 L N -0.595 120.528 121.223 -0.167 0.000 2.265 227 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 227 L C 2.021 178.744 176.870 -0.246 0.000 1.117 227 L CA 0.412 55.106 54.840 -0.244 0.000 0.782 227 L CB -0.402 41.643 42.059 -0.023 0.000 0.914 227 L HN 0.120 nan 8.230 nan 0.000 0.441 228 V N -1.282 118.473 119.914 -0.264 0.000 3.644 228 V HA 0.024 4.144 4.120 -0.000 0.000 0.267 228 V C 1.411 177.248 176.094 -0.428 0.000 1.277 228 V CA 0.464 62.499 62.300 -0.441 0.000 1.096 228 V CB 0.367 31.993 31.823 -0.328 0.000 0.828 228 V HN 0.501 nan 8.190 nan 0.000 0.446 229 S N 0.479 116.022 115.700 -0.261 0.000 2.596 229 S HA 0.030 4.499 4.470 -0.000 0.000 0.260 229 S C 1.230 175.736 174.600 -0.156 0.000 1.336 229 S CA 0.298 58.402 58.200 -0.159 0.000 0.993 229 S CB 1.025 64.163 63.200 -0.102 0.000 0.923 229 S HN 0.502 nan 8.310 nan 0.000 0.567 230 S N -0.481 115.178 115.700 -0.069 0.000 2.786 230 S HA 0.144 4.614 4.470 -0.000 0.000 0.223 230 S C 0.610 175.183 174.600 -0.045 0.000 0.956 230 S CA -0.284 57.903 58.200 -0.022 0.000 0.961 230 S CB -0.583 62.620 63.200 0.006 0.000 0.784 230 S HN 0.736 nan 8.310 nan 0.000 0.519 231 K N 1.078 121.412 120.400 -0.110 0.000 2.469 231 K HA 0.390 4.710 4.320 -0.000 0.000 0.201 231 K C 0.674 177.136 176.600 -0.231 0.000 1.028 231 K CA 0.357 56.584 56.287 -0.099 0.000 1.170 231 K CB 0.328 32.831 32.500 0.006 0.000 0.874 231 K HN 0.458 nan 8.250 nan 0.000 0.507 232 A N 0.388 123.055 122.820 -0.255 0.000 2.538 232 A HA 0.103 4.423 4.320 -0.000 0.000 0.276 232 A C 0.076 177.604 177.584 -0.092 0.000 0.908 232 A CA -0.313 51.548 52.037 -0.293 0.000 1.042 232 A CB 0.291 18.892 19.000 -0.664 0.000 1.218 232 A HN 0.003 nan 8.150 nan 0.000 0.517 233 D N -0.080 120.300 120.400 -0.033 0.000 2.348 233 D HA -0.007 4.633 4.640 -0.000 0.000 0.216 233 D C 1.504 177.784 176.300 -0.033 0.000 0.970 233 D CA 0.958 54.952 54.000 -0.010 0.000 0.889 233 D CB 0.135 40.938 40.800 0.005 0.000 0.912 233 D HN 0.352 nan 8.370 nan 0.000 0.524 234 M N -0.099 119.490 119.600 -0.020 0.000 2.371 234 M HA 0.189 4.669 4.480 -0.000 0.000 0.246 234 M C 0.181 176.479 176.300 -0.003 0.000 1.103 234 M CA 0.053 55.347 55.300 -0.011 0.000 1.010 234 M CB 0.482 33.084 32.600 0.003 0.000 1.457 234 M HN -0.104 nan 8.290 nan 0.000 0.486 235 I N 2.681 123.251 120.570 -0.001 0.000 2.322 235 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 235 I C -0.017 176.098 176.117 -0.003 0.000 1.060 235 I CA -0.198 61.112 61.300 0.015 0.000 1.309 235 I CB 0.251 38.277 38.000 0.042 0.000 1.415 235 I HN -0.049 nan 8.210 nan 0.000 0.492 236 R N 4.889 125.386 120.500 -0.005 0.000 2.476 236 R HA 0.402 4.742 4.340 -0.000 0.000 0.305 236 R C 0.477 176.771 176.300 -0.009 0.000 0.965 236 R CA -0.832 55.257 56.100 -0.019 0.000 0.867 236 R CB 1.506 31.787 30.300 -0.031 0.000 1.176 236 R HN 0.904 nan 8.270 nan 0.000 0.447 237 G N 2.108 110.902 108.800 -0.009 0.000 2.176 237 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.252 237 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 237 G C -0.101 174.806 174.900 0.011 0.000 1.024 237 G CA -0.019 45.080 45.100 -0.002 0.000 0.755 237 G HN 0.413 nan 8.290 nan 0.000 0.507 238 Q N -0.026 119.783 119.800 0.016 0.000 2.222 238 Q HA 0.675 5.014 4.340 -0.000 0.000 0.252 238 Q C -0.120 175.896 176.000 0.027 0.000 0.926 238 Q CA -0.052 55.767 55.803 0.025 0.000 0.899 238 Q CB 1.748 30.508 28.738 0.037 0.000 1.250 238 Q HN 0.202 nan 8.270 nan 0.000 0.441 239 T N 2.419 116.988 114.554 0.026 0.000 2.847 239 T HA 0.585 4.935 4.350 -0.000 0.000 0.291 239 T C 0.024 174.739 174.700 0.025 0.000 0.998 239 T CA -0.396 61.719 62.100 0.024 0.000 0.967 239 T CB 0.458 69.339 68.868 0.021 0.000 0.954 239 T HN 0.322 nan 8.240 nan 0.000 0.441 240 I N 3.978 124.565 120.570 0.028 0.000 2.354 240 I HA 0.456 4.625 4.170 -0.000 0.000 0.292 240 I C -0.104 176.024 176.117 0.017 0.000 0.989 240 I CA -0.897 60.419 61.300 0.026 0.000 1.188 240 I CB 1.521 39.546 38.000 0.041 0.000 1.342 240 I HN 0.458 nan 8.210 nan 0.000 0.457 241 I N 6.808 127.384 120.570 0.010 0.000 2.325 241 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 241 I C -0.455 175.662 176.117 0.000 0.000 1.019 241 I CA -0.547 60.756 61.300 0.005 0.000 1.302 241 I CB 1.251 39.251 38.000 0.001 0.000 1.401 241 I HN 0.223 nan 8.210 nan 0.000 0.485 242 V N 6.215 126.130 119.914 0.002 0.000 2.305 242 V HA 0.293 4.413 4.120 -0.000 0.000 0.275 242 V C -0.339 175.753 176.094 -0.003 0.000 1.020 242 V CA -0.271 62.028 62.300 -0.002 0.000 0.811 242 V CB 0.885 32.709 31.823 0.003 0.000 1.031 242 V HN 0.938 nan 8.190 nan 0.000 0.439 243 D N 2.369 122.764 120.400 -0.009 0.000 2.742 243 D HA 0.100 4.740 4.640 -0.000 0.000 0.302 243 D C 1.114 177.406 176.300 -0.015 0.000 1.588 243 D CA 0.377 54.372 54.000 -0.009 0.000 0.873 243 D CB -0.113 40.682 40.800 -0.008 0.000 1.418 243 D HN 0.780 nan 8.370 nan 0.000 0.420 244 G N 0.517 109.307 108.800 -0.017 0.000 2.212 244 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.267 244 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.267 244 G C 1.322 176.204 174.900 -0.030 0.000 1.002 244 G CA 1.110 46.197 45.100 -0.021 0.000 0.729 244 G HN 1.565 nan 8.290 nan 0.000 0.517 245 G N -0.740 108.040 108.800 -0.034 0.000 2.157 245 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.239 245 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.239 245 G C 1.100 175.966 174.900 -0.056 0.000 0.982 245 G CA 1.431 46.503 45.100 -0.047 0.000 0.650 245 G HN 1.602 nan 8.290 nan 0.000 0.527 246 R N 1.132 121.606 120.500 -0.043 0.000 2.105 246 R HA -0.063 4.277 4.340 -0.000 0.000 0.239 246 R C 2.666 178.936 176.300 -0.050 0.000 1.135 246 R CA 2.496 58.569 56.100 -0.045 0.000 0.967 246 R CB -0.518 29.767 30.300 -0.025 0.000 0.861 246 R HN 0.800 nan 8.270 nan 0.000 0.442 247 S N 0.088 115.765 115.700 -0.039 0.000 2.507 247 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 247 S C 1.528 176.098 174.600 -0.050 0.000 0.988 247 S CA 0.613 58.790 58.200 -0.038 0.000 0.944 247 S CB 0.016 63.202 63.200 -0.023 0.000 0.762 247 S HN 0.417 nan 8.310 nan 0.000 0.526 248 L N 0.635 121.820 121.223 -0.064 0.000 2.910 248 L HA 0.414 4.754 4.340 -0.000 0.000 0.252 248 L C 1.267 178.068 176.870 -0.115 0.000 1.195 248 L CA -0.063 54.731 54.840 -0.076 0.000 1.003 248 L CB 0.059 42.078 42.059 -0.066 0.000 1.328 248 L HN 0.260 nan 8.230 nan 0.000 0.540 249 L N -0.350 120.786 121.223 -0.145 0.000 2.275 249 L HA -0.153 4.186 4.340 -0.000 0.000 0.215 249 L C 2.595 179.298 176.870 -0.279 0.000 1.119 249 L CA 0.933 55.609 54.840 -0.272 0.000 0.790 249 L CB -0.299 41.587 42.059 -0.289 0.000 0.919 249 L HN 0.338 nan 8.230 nan 0.000 0.443 250 V N -0.696 119.141 119.914 -0.128 0.000 2.568 250 V HA -0.263 3.857 4.120 -0.000 0.000 0.253 250 V C 2.016 178.089 176.094 -0.036 0.000 1.072 250 V CA 1.732 63.996 62.300 -0.059 0.000 1.084 250 V CB -0.187 31.606 31.823 -0.049 0.000 0.676 250 V HN 0.400 nan 8.190 nan 0.000 0.469 251 L N -0.524 120.664 121.223 -0.059 0.000 2.168 251 L HA 0.051 4.391 4.340 -0.000 0.000 0.203 251 L C 2.768 179.641 176.870 0.004 0.000 1.078 251 L CA 1.465 56.303 54.840 -0.004 0.000 0.780 251 L CB -0.575 41.472 42.059 -0.021 0.000 0.939 251 L HN 0.296 nan 8.230 nan 0.000 0.451 252 E N -0.215 119.923 120.200 -0.104 0.000 2.085 252 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 252 E C 1.994 178.600 176.600 0.011 0.000 0.994 252 E CA 1.599 57.941 56.400 -0.097 0.000 0.801 252 E CB -0.161 29.432 29.700 -0.178 0.000 0.743 252 E HN 0.634 nan 8.360 nan 0.000 0.453 253 H N -1.594 117.460 119.070 -0.027 0.000 2.395 253 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 253 H C 2.135 177.292 175.328 -0.285 0.000 1.070 253 H CA 0.996 56.986 56.048 -0.097 0.000 1.356 253 H CB 0.064 29.800 29.762 -0.044 0.000 1.401 253 H HN 0.168 nan 8.280 nan 0.000 0.524 254 H N -0.218 118.788 119.070 -0.106 0.000 2.299 254 H HA -0.134 4.422 4.556 -0.000 0.000 0.302 254 H C 2.321 177.544 175.328 -0.175 0.000 1.078 254 H CA 1.492 57.432 56.048 -0.180 0.000 1.323 254 H CB -0.062 29.665 29.762 -0.058 0.000 1.381 254 H HN 0.297 nan 8.280 nan 0.000 0.498 255 H N 0.593 119.642 119.070 -0.036 0.000 2.543 255 H HA -0.079 4.477 4.556 -0.000 0.000 0.286 255 H C -0.000 175.349 175.328 0.035 0.000 1.037 255 H CA 1.221 57.272 56.048 0.005 0.000 1.250 255 H CB -0.287 29.496 29.762 0.034 0.000 1.373 255 H HN 0.475 nan 8.280 nan 0.000 0.580 256 H N 0.000 119.173 119.070 0.172 0.000 2.539 256 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 256 H CA 0.000 56.124 56.048 0.126 0.000 1.023 256 H CB 0.000 29.787 29.762 0.042 0.000 1.292 256 H HN 0.000 nan 8.280 nan 0.000 0.496