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 1cl6_1_A DATA FIRST_RESID 5 DATA SEQUENCE APSFPFSRAS GPEPPAEFAK LRATNPVSQV KLFDGSLAWL VTKHKDVCFV DATA SEQUENCE ATSEKLSKVR TRQGFPELSA SGKQAAKAKP TFVDMDPPEH MHQRSMVEPT DATA SEQUENCE FTPEAVKNLQ PYIQRTVDDL LEQMKQKGCA NGPVDLVKEF ALPVPSYIIY DATA SEQUENCE TLLGVPFNDL EYLTQQNAIR TNGSSTAREA SAANQELLDY LAILVEQRLV DATA SEQUENCE EPKDDIISKL CTEQVKPGNI DKSDAVQIAF LLLVAGNATM VNMIALGVAT DATA SEQUENCE LAQHPDQLAQ LKANPSLAPQ FVEELCRYHT ASALAIKRTA KEDVMIGDKL DATA SEQUENCE VRANEGIIAS NQSANRDEEV FENPDEFNMN RKWPPQDPLG FGFGDHRCIA DATA SEQUENCE EHLAKAELTT VFSTLYQKFP DLKVAVPLGK INYTPLNRDV GIVDLPVIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.611 177.584 0.045 0.000 1.274 5 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 5 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 6 P HA 0.462 nan 4.420 nan 0.000 0.277 6 P C -0.088 177.364 177.300 0.253 0.000 1.240 6 P CA -0.060 63.150 63.100 0.184 0.000 0.798 6 P CB 0.986 32.827 31.700 0.235 0.000 0.979 7 S N 1.268 117.104 115.700 0.226 0.000 2.549 7 S HA 0.321 4.789 4.470 -0.003 0.000 0.279 7 S C -0.286 174.470 174.600 0.262 0.000 1.321 7 S CA -0.001 58.316 58.200 0.196 0.000 1.054 7 S CB -0.361 62.916 63.200 0.128 0.000 0.899 7 S HN 0.469 nan 8.310 nan 0.000 0.497 8 F N 3.605 123.525 119.950 -0.051 0.000 2.576 8 F HA 0.533 5.058 4.527 -0.003 0.000 0.313 8 F C -2.615 173.111 175.800 -0.124 0.000 1.078 8 F CA -2.343 55.497 58.000 -0.267 0.000 0.921 8 F CB 1.364 40.082 39.000 -0.471 0.000 1.232 8 F HN 0.338 nan 8.300 nan 0.000 0.459 9 P HA 0.089 nan 4.420 nan 0.000 0.269 9 P C -0.930 175.879 177.300 -0.819 0.000 1.209 9 P CA 0.193 62.301 63.100 -1.653 0.000 0.776 9 P CB 0.228 31.373 31.700 -0.925 0.000 0.876 10 F N -0.188 119.336 119.950 -0.711 0.000 2.378 10 F HA 0.253 4.778 4.527 -0.003 0.000 0.319 10 F C 1.345 176.973 175.800 -0.286 0.000 1.155 10 F CA -0.384 57.422 58.000 -0.324 0.000 1.157 10 F CB -0.029 38.789 39.000 -0.302 0.000 1.252 10 F HN 0.124 nan 8.300 nan 0.000 0.550 11 S N 1.422 117.129 115.700 0.012 0.000 2.508 11 S HA 0.403 4.871 4.470 -0.003 0.000 0.284 11 S C -0.008 174.551 174.600 -0.070 0.000 1.192 11 S CA -0.879 57.292 58.200 -0.049 0.000 1.070 11 S CB 0.715 63.889 63.200 -0.044 0.000 1.004 11 S HN 0.358 nan 8.310 nan 0.000 0.493 12 R N 1.540 121.999 120.500 -0.068 0.000 2.585 12 R HA 0.075 4.413 4.340 -0.003 0.000 0.275 12 R C 1.449 177.699 176.300 -0.083 0.000 1.018 12 R CA 0.115 56.171 56.100 -0.073 0.000 1.072 12 R CB 0.108 30.366 30.300 -0.070 0.000 0.953 12 R HN 0.793 nan 8.270 nan 0.000 0.419 13 A N 2.687 125.454 122.820 -0.088 0.000 1.892 13 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 13 A C 0.931 178.471 177.584 -0.073 0.000 1.188 13 A CA 2.017 54.006 52.037 -0.080 0.000 0.631 13 A CB -0.172 18.785 19.000 -0.072 0.000 0.822 13 A HN 0.815 nan 8.150 nan 0.000 0.447 14 S N -4.899 110.747 115.700 -0.089 0.000 2.671 14 S HA 0.559 5.027 4.470 -0.003 0.000 0.277 14 S C 1.148 175.621 174.600 -0.212 0.000 1.165 14 S CA 0.172 58.306 58.200 -0.109 0.000 0.822 14 S CB 0.885 64.037 63.200 -0.081 0.000 1.150 14 S HN 1.046 nan 8.310 nan 0.000 0.479 15 G N 1.484 110.096 108.800 -0.313 0.000 2.732 15 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.222 15 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.222 15 G C -0.766 173.490 174.900 -1.073 0.000 1.203 15 G CA 1.762 46.383 45.100 -0.797 0.000 0.780 15 G HN 0.709 nan 8.290 nan 0.000 0.621 16 P HA 0.240 nan 4.420 nan 0.000 0.267 16 P C 0.180 177.482 177.300 0.003 0.000 1.289 16 P CA 0.173 63.105 63.100 -0.280 0.000 0.866 16 P CB 0.585 32.284 31.700 -0.002 0.000 1.309 17 E N 1.109 121.258 120.200 -0.086 0.000 2.248 17 E HA 0.378 4.726 4.350 -0.003 0.000 0.272 17 E C -2.408 174.165 176.600 -0.046 0.000 1.008 17 E CA -2.458 53.911 56.400 -0.051 0.000 0.856 17 E CB 0.910 30.582 29.700 -0.048 0.000 1.120 17 E HN 0.087 nan 8.360 nan 0.000 0.397 18 P HA 0.196 nan 4.420 nan 0.000 0.276 18 P C -2.632 174.658 177.300 -0.017 0.000 1.252 18 P CA -1.677 61.442 63.100 0.032 0.000 0.802 18 P CB -0.163 31.596 31.700 0.098 0.000 1.035 19 P HA -0.032 nan 4.420 nan 0.000 0.265 19 P C 0.508 177.662 177.300 -0.244 0.000 1.187 19 P CA 0.461 63.423 63.100 -0.230 0.000 0.766 19 P CB 0.144 31.593 31.700 -0.419 0.000 0.820 20 A N 3.327 126.018 122.820 -0.214 0.000 2.015 20 A HA -0.194 4.124 4.320 -0.003 0.000 0.219 20 A C 1.870 179.331 177.584 -0.204 0.000 1.163 20 A CA 1.494 53.433 52.037 -0.163 0.000 0.646 20 A CB -0.938 17.979 19.000 -0.140 0.000 0.806 20 A HN 0.519 nan 8.150 nan 0.000 0.448 21 E N -0.321 119.642 120.200 -0.395 0.000 2.070 21 E HA -0.193 4.155 4.350 -0.003 0.000 0.197 21 E C 1.517 178.053 176.600 -0.107 0.000 1.004 21 E CA 1.591 57.730 56.400 -0.436 0.000 0.805 21 E CB -0.479 28.571 29.700 -1.083 0.000 0.744 21 E HN 0.631 nan 8.360 nan 0.000 0.451 22 F N 0.777 120.760 119.950 0.055 0.000 2.065 22 F HA -0.238 4.287 4.527 -0.004 0.000 0.298 22 F C 2.386 178.216 175.800 0.049 0.000 1.112 22 F CA 1.084 59.146 58.000 0.102 0.000 1.212 22 F CB -1.463 37.614 39.000 0.127 0.000 0.975 22 F HN 0.054 nan 8.300 nan 0.000 0.476 23 A N -0.043 122.903 122.820 0.209 0.000 1.892 23 A HA -0.266 4.052 4.320 -0.003 0.000 0.218 23 A C 2.269 179.900 177.584 0.078 0.000 1.188 23 A CA 2.189 54.295 52.037 0.115 0.000 0.631 23 A CB -0.812 18.226 19.000 0.064 0.000 0.822 23 A HN 0.390 nan 8.150 nan 0.000 0.447 24 K N -0.483 119.947 120.400 0.049 0.000 2.057 24 K HA -0.011 4.308 4.320 -0.003 0.000 0.207 24 K C 1.865 178.495 176.600 0.050 0.000 1.049 24 K CA 1.353 57.655 56.287 0.025 0.000 0.931 24 K CB -0.351 32.139 32.500 -0.016 0.000 0.714 24 K HN 0.471 nan 8.250 nan 0.000 0.440 25 L N 0.467 121.746 121.223 0.092 0.000 2.056 25 L HA -0.146 4.192 4.340 -0.003 0.000 0.207 25 L C 2.486 179.415 176.870 0.098 0.000 1.078 25 L CA 1.177 56.087 54.840 0.117 0.000 0.749 25 L CB -0.293 41.890 42.059 0.208 0.000 0.901 25 L HN 0.141 nan 8.230 nan 0.000 0.433 26 R N -0.275 120.287 120.500 0.104 0.000 2.120 26 R HA -0.147 4.191 4.340 -0.003 0.000 0.234 26 R C 2.265 178.591 176.300 0.044 0.000 1.123 26 R CA 1.368 57.509 56.100 0.069 0.000 0.975 26 R CB -0.306 30.036 30.300 0.070 0.000 0.866 26 R HN 0.372 nan 8.270 nan 0.000 0.446 27 A N -0.155 122.691 122.820 0.042 0.000 1.943 27 A HA -0.074 4.244 4.320 -0.003 0.000 0.213 27 A C 2.029 179.625 177.584 0.021 0.000 1.181 27 A CA 1.542 53.594 52.037 0.025 0.000 0.653 27 A CB -0.047 18.966 19.000 0.021 0.000 0.833 27 A HN 0.434 nan 8.150 nan 0.000 0.451 28 T N -5.145 109.426 114.554 0.028 0.000 2.959 28 T HA 0.200 4.548 4.350 -0.003 0.000 0.254 28 T C 0.214 174.934 174.700 0.033 0.000 1.003 28 T CA 0.584 62.698 62.100 0.024 0.000 0.950 28 T CB 0.054 68.933 68.868 0.019 0.000 1.090 28 T HN 0.203 nan 8.240 nan 0.000 0.503 29 N N 1.548 120.276 118.700 0.048 0.000 2.884 29 N HA 0.316 5.054 4.740 -0.003 0.000 0.211 29 N C -2.463 173.095 175.510 0.079 0.000 1.442 29 N CA -1.524 51.563 53.050 0.062 0.000 0.757 29 N CB 1.546 40.075 38.487 0.070 0.000 1.461 29 N HN -0.035 nan 8.380 nan 0.000 0.557 30 P HA -0.111 nan 4.420 nan 0.000 0.217 30 P C -0.146 177.192 177.300 0.063 0.000 1.148 30 P CA 1.004 64.135 63.100 0.052 0.000 0.828 30 P CB 0.540 32.250 31.700 0.018 0.000 0.783 31 V N 0.408 120.369 119.914 0.078 0.000 2.380 31 V HA 0.353 4.472 4.120 -0.003 0.000 0.286 31 V C 0.241 176.498 176.094 0.273 0.000 1.015 31 V CA -0.398 61.977 62.300 0.124 0.000 0.834 31 V CB 1.247 33.072 31.823 0.003 0.000 1.009 31 V HN 0.202 nan 8.190 nan 0.000 0.428 32 S N 3.729 119.620 115.700 0.317 0.000 2.697 32 S HA 0.707 5.175 4.470 -0.003 0.000 0.289 32 S C -1.063 173.586 174.600 0.081 0.000 1.149 32 S CA -1.007 57.355 58.200 0.270 0.000 0.850 32 S CB 2.214 65.501 63.200 0.146 0.000 1.151 32 S HN 0.534 nan 8.310 nan 0.000 0.491 33 Q N 0.595 120.263 119.800 -0.221 0.000 2.241 33 Q HA 0.641 4.979 4.340 -0.003 0.000 0.254 33 Q C -0.550 175.322 176.000 -0.213 0.000 0.917 33 Q CA -0.886 54.636 55.803 -0.468 0.000 0.919 33 Q CB 1.821 30.132 28.738 -0.712 0.000 1.237 33 Q HN 0.703 nan 8.270 nan 0.000 0.434 34 V N -0.715 119.070 119.914 -0.215 0.000 2.960 34 V HA 0.636 4.754 4.120 -0.003 0.000 0.315 34 V C -0.855 175.185 176.094 -0.090 0.000 1.087 34 V CA -1.145 61.100 62.300 -0.091 0.000 0.982 34 V CB 1.896 33.624 31.823 -0.157 0.000 1.039 34 V HN 0.665 nan 8.190 nan 0.000 0.437 35 K N 2.273 122.673 120.400 -0.000 0.000 2.185 35 K HA 0.691 5.009 4.320 -0.003 0.000 0.269 35 K C -0.908 175.722 176.600 0.050 0.000 0.987 35 K CA -0.668 55.616 56.287 -0.006 0.000 0.865 35 K CB 1.280 33.781 32.500 0.002 0.000 1.090 35 K HN 0.814 nan 8.250 nan 0.000 0.450 36 L N 4.778 126.019 121.223 0.029 0.000 2.431 36 L HA 0.299 4.637 4.340 -0.003 0.000 0.260 36 L C 1.502 178.423 176.870 0.086 0.000 1.098 36 L CA -0.857 54.050 54.840 0.112 0.000 0.800 36 L CB 0.265 42.394 42.059 0.117 0.000 1.210 36 L HN 0.804 nan 8.230 nan 0.000 0.465 37 F N 0.778 120.736 119.950 0.014 0.000 2.147 37 F HA -0.275 4.250 4.527 -0.003 0.000 0.301 37 F C 1.689 177.493 175.800 0.007 0.000 1.084 37 F CA 1.485 59.490 58.000 0.008 0.000 1.268 37 F CB -0.930 38.074 39.000 0.005 0.000 1.009 37 F HN 0.654 nan 8.300 nan 0.000 0.486 38 D N -1.039 118.664 120.400 -1.162 0.000 2.349 38 D HA 0.211 4.849 4.640 -0.003 0.000 0.224 38 D C 1.945 178.025 176.300 -0.367 0.000 1.029 38 D CA 0.656 54.137 54.000 -0.865 0.000 0.879 38 D CB -0.197 39.996 40.800 -1.012 0.000 0.906 38 D HN 0.621 nan 8.370 nan 0.000 0.528 39 G N 0.128 108.783 108.800 -0.241 0.000 2.213 39 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.236 39 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.236 39 G C 0.490 175.318 174.900 -0.120 0.000 0.991 39 G CA 0.317 45.336 45.100 -0.136 0.000 0.629 39 G HN 0.814 nan 8.290 nan 0.000 0.517 40 S N 0.206 115.820 115.700 -0.144 0.000 2.589 40 S HA 0.705 5.173 4.470 -0.003 0.000 0.265 40 S C 0.387 174.925 174.600 -0.103 0.000 1.342 40 S CA -0.238 57.896 58.200 -0.110 0.000 1.005 40 S CB 1.492 64.633 63.200 -0.098 0.000 0.909 40 S HN 0.744 nan 8.310 nan 0.000 0.555 41 L N 0.850 122.000 121.223 -0.122 0.000 2.322 41 L HA 0.863 5.201 4.340 -0.003 0.000 0.269 41 L C 0.132 176.880 176.870 -0.202 0.000 1.012 41 L CA -0.904 53.829 54.840 -0.178 0.000 0.815 41 L CB 1.774 43.688 42.059 -0.241 0.000 1.295 41 L HN 0.971 nan 8.230 nan 0.000 0.438 42 A N 0.455 123.113 122.820 -0.269 0.000 2.572 42 A HA 0.628 4.947 4.320 -0.003 0.000 0.295 42 A C -2.298 175.090 177.584 -0.326 0.000 1.072 42 A CA -0.511 51.382 52.037 -0.240 0.000 0.691 42 A CB 0.883 19.778 19.000 -0.175 0.000 1.291 42 A HN 0.649 nan 8.150 nan 0.000 0.404 43 W N 0.927 122.152 121.300 -0.125 0.000 2.322 43 W HA 0.531 5.189 4.660 -0.003 0.000 0.307 43 W C -0.146 176.270 176.519 -0.171 0.000 1.220 43 W CA -0.013 57.264 57.345 -0.114 0.000 1.210 43 W CB 1.509 30.923 29.460 -0.076 0.000 1.223 43 W HN 0.536 nan 8.180 nan 0.000 0.511 44 L N 5.705 126.956 121.223 0.047 0.000 2.272 44 L HA 0.573 4.911 4.340 -0.003 0.000 0.289 44 L C -0.739 176.140 176.870 0.015 0.000 1.032 44 L CA -0.606 54.174 54.840 -0.100 0.000 0.810 44 L CB 0.854 42.780 42.059 -0.222 0.000 1.205 44 L HN 0.147 nan 8.230 nan 0.000 0.422 45 V N 4.715 124.609 119.914 -0.033 0.000 2.394 45 V HA 0.406 4.525 4.120 -0.003 0.000 0.282 45 V C 0.963 177.013 176.094 -0.073 0.000 1.031 45 V CA 0.315 62.601 62.300 -0.022 0.000 0.881 45 V CB 1.223 33.033 31.823 -0.021 0.000 0.982 45 V HN 0.945 nan 8.190 nan 0.000 0.451 46 T N 0.712 115.240 114.554 -0.044 0.000 2.959 46 T HA 0.261 4.609 4.350 -0.003 0.000 0.254 46 T C 0.587 175.254 174.700 -0.055 0.000 1.003 46 T CA -0.158 61.891 62.100 -0.085 0.000 0.950 46 T CB 0.252 69.126 68.868 0.010 0.000 1.090 46 T HN 0.392 nan 8.240 nan 0.000 0.503 47 K N 1.640 122.026 120.400 -0.023 0.000 2.174 47 K HA 0.207 4.525 4.320 -0.003 0.000 0.275 47 K C 0.878 177.482 176.600 0.008 0.000 1.015 47 K CA -0.579 55.710 56.287 0.003 0.000 0.933 47 K CB 0.876 33.376 32.500 -0.001 0.000 1.025 47 K HN 0.175 nan 8.250 nan 0.000 0.463 48 H N 4.663 123.698 119.070 -0.059 0.000 2.289 48 H HA -0.215 4.339 4.556 -0.003 0.000 0.294 48 H C 1.602 176.867 175.328 -0.105 0.000 1.095 48 H CA 2.670 58.671 56.048 -0.078 0.000 1.256 48 H CB 0.460 30.167 29.762 -0.091 0.000 1.359 48 H HN 0.623 nan 8.280 nan 0.000 0.487 49 K N -0.075 120.373 120.400 0.081 0.000 2.103 49 K HA -0.135 4.183 4.320 -0.003 0.000 0.207 49 K C 1.607 178.200 176.600 -0.012 0.000 1.048 49 K CA 1.895 58.197 56.287 0.026 0.000 0.930 49 K CB -0.033 32.478 32.500 0.019 0.000 0.716 49 K HN 0.196 nan 8.250 nan 0.000 0.444 50 D N 1.060 121.446 120.400 -0.022 0.000 2.183 50 D HA -0.063 4.575 4.640 -0.003 0.000 0.203 50 D C 2.133 178.450 176.300 0.027 0.000 0.969 50 D CA 0.783 54.785 54.000 0.004 0.000 0.842 50 D CB -0.088 40.690 40.800 -0.036 0.000 0.957 50 D HN 0.064 nan 8.370 nan 0.000 0.484 51 V N 0.681 120.552 119.914 -0.071 0.000 2.407 51 V HA -0.246 3.872 4.120 -0.003 0.000 0.248 51 V C 2.607 178.627 176.094 -0.123 0.000 1.055 51 V CA 1.180 63.416 62.300 -0.108 0.000 1.049 51 V CB -0.384 31.329 31.823 -0.183 0.000 0.662 51 V HN 0.286 nan 8.190 nan 0.000 0.455 52 C N -0.698 118.459 119.300 -0.239 0.000 2.446 52 C HA -0.138 4.321 4.460 -0.003 0.000 0.277 52 C C 2.535 177.541 174.990 0.027 0.000 1.275 52 C CA 0.991 59.842 59.018 -0.279 0.000 1.727 52 C CB -1.156 26.271 27.740 -0.522 0.000 2.010 52 C HN 0.666 nan 8.230 nan 0.000 0.486 53 F N 1.687 121.601 119.950 -0.060 0.000 2.075 53 F HA -0.160 4.366 4.527 -0.002 0.000 0.297 53 F C 2.252 178.053 175.800 0.002 0.000 1.113 53 F CA 1.901 59.895 58.000 -0.011 0.000 1.218 53 F CB -0.571 38.406 39.000 -0.037 0.000 0.984 53 F HN 0.021 nan 8.300 nan 0.000 0.472 54 V N 0.729 120.677 119.914 0.058 0.000 2.332 54 V HA -0.335 3.783 4.120 -0.003 0.000 0.248 54 V C 2.741 178.784 176.094 -0.084 0.000 1.055 54 V CA 1.906 64.186 62.300 -0.033 0.000 1.038 54 V CB -1.621 30.224 31.823 0.037 0.000 0.651 54 V HN 0.515 nan 8.190 nan 0.000 0.450 55 A N 0.203 123.017 122.820 -0.010 0.000 2.070 55 A HA -0.170 4.148 4.320 -0.003 0.000 0.220 55 A C 2.295 179.901 177.584 0.038 0.000 1.159 55 A CA 2.272 54.341 52.037 0.052 0.000 0.656 55 A CB -0.550 18.560 19.000 0.182 0.000 0.800 55 A HN 0.670 nan 8.150 nan 0.000 0.453 56 T N -4.508 110.033 114.554 -0.023 0.000 2.985 56 T HA 0.236 4.585 4.350 -0.003 0.000 0.254 56 T C 0.836 175.430 174.700 -0.177 0.000 1.021 56 T CA 0.577 62.644 62.100 -0.055 0.000 0.957 56 T CB -0.348 68.534 68.868 0.025 0.000 1.047 56 T HN 0.214 nan 8.240 nan 0.000 0.511 57 S N 1.714 117.194 115.700 -0.367 0.000 2.515 57 S HA 0.064 4.532 4.470 -0.003 0.000 0.285 57 S C 0.904 175.386 174.600 -0.197 0.000 1.265 57 S CA -0.319 57.620 58.200 -0.434 0.000 1.079 57 S CB 0.473 63.232 63.200 -0.735 0.000 0.877 57 S HN 0.444 nan 8.310 nan 0.000 0.493 58 E N 3.865 123.988 120.200 -0.128 0.000 2.418 58 E HA -0.018 4.331 4.350 -0.003 0.000 0.197 58 E C 1.278 177.854 176.600 -0.039 0.000 1.026 58 E CA 0.850 57.215 56.400 -0.058 0.000 0.862 58 E CB 0.075 29.756 29.700 -0.033 0.000 0.799 58 E HN 0.637 nan 8.360 nan 0.000 0.518 59 K N 0.141 120.509 120.400 -0.053 0.000 2.444 59 K HA 0.149 4.468 4.320 -0.003 0.000 0.193 59 K C -0.019 176.575 176.600 -0.011 0.000 1.024 59 K CA 0.185 56.462 56.287 -0.016 0.000 1.077 59 K CB 0.292 32.796 32.500 0.006 0.000 0.833 59 K HN 0.106 nan 8.250 nan 0.000 0.517 60 L N 0.069 121.273 121.223 -0.032 0.000 2.334 60 L HA 0.347 4.685 4.340 -0.003 0.000 0.273 60 L C -0.105 176.770 176.870 0.008 0.000 1.013 60 L CA -0.816 54.017 54.840 -0.011 0.000 0.816 60 L CB 1.886 43.921 42.059 -0.039 0.000 1.278 60 L HN -0.159 nan 8.230 nan 0.000 0.431 61 S N 0.458 116.183 115.700 0.042 0.000 2.568 61 S HA 0.423 4.891 4.470 -0.003 0.000 0.293 61 S C 0.102 174.765 174.600 0.105 0.000 1.089 61 S CA -0.685 57.551 58.200 0.059 0.000 0.945 61 S CB 1.931 65.170 63.200 0.065 0.000 1.077 61 S HN 0.686 nan 8.310 nan 0.000 0.485 62 K N 1.704 122.138 120.400 0.058 0.000 2.358 62 K HA 0.231 4.549 4.320 -0.003 0.000 0.197 62 K C -0.281 176.282 176.600 -0.061 0.000 1.025 62 K CA 0.077 56.401 56.287 0.061 0.000 1.104 62 K CB 0.547 32.961 32.500 -0.143 0.000 0.855 62 K HN 0.466 nan 8.250 nan 0.000 0.531 63 V N 2.579 122.466 119.914 -0.043 0.000 2.450 63 V HA -0.004 4.114 4.120 -0.003 0.000 0.281 63 V C 1.183 177.109 176.094 -0.279 0.000 1.019 63 V CA 0.480 62.707 62.300 -0.121 0.000 1.062 63 V CB 0.552 32.356 31.823 -0.032 0.000 0.979 63 V HN 0.251 nan 8.190 nan 0.000 0.477 64 R N 2.303 122.508 120.500 -0.492 0.000 2.313 64 R HA -0.029 4.309 4.340 -0.003 0.000 0.199 64 R C 1.779 177.932 176.300 -0.245 0.000 0.958 64 R CA 0.876 56.563 56.100 -0.688 0.000 1.047 64 R CB -0.131 29.719 30.300 -0.750 0.000 0.955 64 R HN 0.914 nan 8.270 nan 0.000 0.481 65 T N -2.263 112.214 114.554 -0.129 0.000 3.107 65 T HA 0.140 4.489 4.350 -0.003 0.000 0.249 65 T C 0.788 175.489 174.700 0.002 0.000 1.096 65 T CA -0.216 61.858 62.100 -0.044 0.000 1.012 65 T CB 0.163 69.012 68.868 -0.031 0.000 0.977 65 T HN -0.013 nan 8.240 nan 0.000 0.527 66 R N 2.039 122.550 120.500 0.019 0.000 2.340 66 R HA 0.304 4.643 4.340 -0.003 0.000 0.300 66 R C 0.096 176.459 176.300 0.105 0.000 1.069 66 R CA -0.381 55.759 56.100 0.067 0.000 0.984 66 R CB 0.737 31.093 30.300 0.093 0.000 1.003 66 R HN 0.427 nan 8.270 nan 0.000 0.459 67 Q N 0.675 120.523 119.800 0.081 0.000 2.330 67 Q HA 0.129 4.467 4.340 -0.003 0.000 0.279 67 Q C 0.763 176.823 176.000 0.100 0.000 1.024 67 Q CA 1.452 57.304 55.803 0.082 0.000 0.900 67 Q CB 0.636 29.406 28.738 0.054 0.000 1.221 67 Q HN 0.873 nan 8.270 nan 0.000 0.396 68 G N 3.189 112.051 108.800 0.103 0.000 2.195 68 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.224 68 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.224 68 G C -0.241 174.717 174.900 0.096 0.000 0.990 68 G CA -0.180 44.969 45.100 0.082 0.000 0.639 68 G HN 0.645 nan 8.290 nan 0.000 0.514 69 F N 4.184 124.153 119.950 0.030 0.000 2.578 69 F HA 0.461 4.987 4.527 -0.003 0.000 0.376 69 F C -1.218 174.609 175.800 0.044 0.000 1.085 69 F CA -1.238 56.782 58.000 0.033 0.000 1.260 69 F CB 0.789 39.806 39.000 0.029 0.000 1.095 69 F HN -0.010 nan 8.300 nan 0.000 0.573 70 P HA 0.019 nan 4.420 nan 0.000 0.244 70 P C -1.010 176.242 177.300 -0.080 0.000 1.769 70 P CA 0.043 62.971 63.100 -0.287 0.000 1.102 70 P CB 0.098 31.596 31.700 -0.338 0.000 1.937 71 E N 2.151 122.470 120.200 0.198 0.000 2.316 71 E HA 0.134 4.482 4.350 -0.003 0.000 0.275 71 E C 1.144 177.913 176.600 0.282 0.000 1.029 71 E CA -0.361 56.214 56.400 0.292 0.000 0.871 71 E CB 1.338 31.249 29.700 0.352 0.000 1.022 71 E HN 0.436 nan 8.360 nan 0.000 0.418 72 L N 1.239 122.540 121.223 0.130 0.000 2.592 72 L HA 0.068 4.406 4.340 -0.003 0.000 0.227 72 L C 0.882 177.576 176.870 -0.294 0.000 1.127 72 L CA 0.070 54.947 54.840 0.062 0.000 0.884 72 L CB -0.103 41.974 42.059 0.029 0.000 1.065 72 L HN 0.361 nan 8.230 nan 0.000 0.457 73 S N -2.351 112.965 115.700 -0.641 0.000 2.615 73 S HA 0.597 5.066 4.470 -0.003 0.000 0.269 73 S C 0.503 174.411 174.600 -1.153 0.000 1.161 73 S CA -0.197 57.299 58.200 -1.174 0.000 0.817 73 S CB 1.729 64.632 63.200 -0.495 0.000 1.131 73 S HN -0.064 nan 8.310 nan 0.000 0.467 74 A N 1.873 124.150 122.820 -0.904 0.000 1.908 74 A HA -0.025 4.293 4.320 -0.003 0.000 0.218 74 A C 2.314 179.858 177.584 -0.067 0.000 1.181 74 A CA 2.535 54.465 52.037 -0.178 0.000 0.627 74 A CB -1.687 17.306 19.000 -0.011 0.000 0.818 74 A HN 1.637 nan 8.150 nan 0.000 0.445 75 S N -0.440 115.191 115.700 -0.115 0.000 2.402 75 S HA 0.024 4.492 4.470 -0.003 0.000 0.229 75 S C 2.034 176.618 174.600 -0.026 0.000 1.021 75 S CA 1.141 59.312 58.200 -0.048 0.000 0.974 75 S CB -1.160 62.008 63.200 -0.052 0.000 0.800 75 S HN 0.702 nan 8.310 nan 0.000 0.484 76 G N 1.848 110.615 108.800 -0.054 0.000 2.440 76 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.218 76 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.218 76 G C 1.475 176.410 174.900 0.060 0.000 1.154 76 G CA 0.947 46.050 45.100 0.006 0.000 0.767 76 G HN 0.542 nan 8.290 nan 0.000 0.552 77 K N -0.299 120.160 120.400 0.098 0.000 2.147 77 K HA -0.069 4.249 4.320 -0.003 0.000 0.205 77 K C 2.716 179.362 176.600 0.076 0.000 1.049 77 K CA 1.257 57.625 56.287 0.134 0.000 0.936 77 K CB -0.059 32.569 32.500 0.214 0.000 0.722 77 K HN 0.368 nan 8.250 nan 0.000 0.446 78 Q N -0.640 119.194 119.800 0.055 0.000 2.049 78 Q HA -0.043 4.295 4.340 -0.003 0.000 0.198 78 Q C 1.993 178.005 176.000 0.021 0.000 0.971 78 Q CA 1.369 57.193 55.803 0.035 0.000 0.833 78 Q CB -0.036 28.719 28.738 0.028 0.000 0.896 78 Q HN 0.331 nan 8.270 nan 0.000 0.434 79 A N 0.840 123.670 122.820 0.018 0.000 2.024 79 A HA -0.117 4.202 4.320 -0.003 0.000 0.220 79 A C 2.149 179.729 177.584 -0.005 0.000 1.164 79 A CA 1.438 53.481 52.037 0.010 0.000 0.643 79 A CB -0.688 18.320 19.000 0.013 0.000 0.806 79 A HN 0.393 nan 8.150 nan 0.000 0.451 80 A N -0.542 122.272 122.820 -0.009 0.000 2.216 80 A HA -0.044 4.274 4.320 -0.003 0.000 0.214 80 A C 1.887 179.449 177.584 -0.036 0.000 1.160 80 A CA 1.418 53.428 52.037 -0.045 0.000 0.725 80 A CB -0.181 18.792 19.000 -0.045 0.000 0.784 80 A HN 0.384 nan 8.150 nan 0.000 0.472 81 K N 0.370 120.762 120.400 -0.013 0.000 2.211 81 K HA 0.246 4.564 4.320 -0.003 0.000 0.201 81 K C 1.200 177.794 176.600 -0.009 0.000 1.052 81 K CA 0.811 57.093 56.287 -0.008 0.000 0.973 81 K CB -1.213 31.289 32.500 0.003 0.000 0.766 81 K HN 0.395 nan 8.250 nan 0.000 0.466 82 A N 2.296 125.111 122.820 -0.008 0.000 2.455 82 A HA 0.012 4.330 4.320 -0.003 0.000 0.244 82 A C 0.268 177.848 177.584 -0.007 0.000 1.099 82 A CA -0.201 51.833 52.037 -0.006 0.000 0.786 82 A CB -0.039 18.960 19.000 -0.003 0.000 1.051 82 A HN 0.233 nan 8.150 nan 0.000 0.508 83 K N 0.879 121.280 120.400 0.000 0.000 2.448 83 K HA 0.214 4.532 4.320 -0.003 0.000 0.278 83 K C -2.210 174.394 176.600 0.007 0.000 1.009 83 K CA -0.910 55.381 56.287 0.007 0.000 0.995 83 K CB 0.217 32.726 32.500 0.014 0.000 0.917 83 K HN 0.528 nan 8.250 nan 0.000 0.481 84 P HA 0.146 nan 4.420 nan 0.000 0.286 84 P C -0.907 176.412 177.300 0.031 0.000 1.261 84 P CA -0.557 62.546 63.100 0.006 0.000 0.821 84 P CB 1.444 33.141 31.700 -0.004 0.000 1.013 85 T N -1.525 113.032 114.554 0.005 0.000 2.910 85 T HA 0.330 4.678 4.350 -0.003 0.000 0.279 85 T C 1.248 175.971 174.700 0.039 0.000 0.989 85 T CA -0.629 61.474 62.100 0.005 0.000 0.968 85 T CB 0.132 68.933 68.868 -0.111 0.000 1.135 85 T HN 0.351 nan 8.240 nan 0.000 0.562 86 F N -0.266 119.744 119.950 0.099 0.000 2.287 86 F HA -0.029 4.496 4.527 -0.003 0.000 0.301 86 F C 2.070 178.048 175.800 0.297 0.000 1.069 86 F CA 0.715 58.816 58.000 0.167 0.000 1.372 86 F CB -1.341 37.689 39.000 0.049 0.000 1.056 86 F HN 0.301 nan 8.300 nan 0.000 0.523 87 V N 1.156 120.986 119.914 -0.139 0.000 2.594 87 V HA -0.207 3.911 4.120 -0.003 0.000 0.253 87 V C 0.832 176.999 176.094 0.123 0.000 1.069 87 V CA 2.361 64.684 62.300 0.037 0.000 1.082 87 V CB -0.567 31.151 31.823 -0.174 0.000 0.680 87 V HN 0.403 nan 8.190 nan 0.000 0.469 88 D N 0.015 120.459 120.400 0.074 0.000 2.643 88 D HA 0.329 4.967 4.640 -0.003 0.000 0.244 88 D C 0.068 176.412 176.300 0.073 0.000 1.257 88 D CA 0.135 54.139 54.000 0.007 0.000 0.831 88 D CB 0.447 41.197 40.800 -0.083 0.000 1.043 88 D HN 0.429 nan 8.370 nan 0.000 0.488 89 M N 0.041 119.782 119.600 0.235 0.000 2.664 89 M HA 0.313 4.791 4.480 -0.003 0.000 0.314 89 M C -0.422 176.031 176.300 0.255 0.000 1.200 89 M CA -0.778 54.661 55.300 0.233 0.000 0.916 89 M CB 2.293 35.071 32.600 0.297 0.000 1.717 89 M HN -0.307 nan 8.290 nan 0.000 0.470 90 D N 1.170 121.675 120.400 0.176 0.000 2.384 90 D HA 0.542 5.180 4.640 -0.003 0.000 0.250 90 D C -2.459 173.932 176.300 0.152 0.000 1.029 90 D CA -1.337 52.751 54.000 0.146 0.000 0.990 90 D CB 1.067 41.919 40.800 0.087 0.000 1.175 90 D HN 0.162 nan 8.370 nan 0.000 0.532 91 P HA 0.177 nan 4.420 nan 0.000 0.272 91 P C -1.903 175.440 177.300 0.071 0.000 1.223 91 P CA -0.855 62.308 63.100 0.104 0.000 0.784 91 P CB 0.210 31.953 31.700 0.071 0.000 0.923 92 P HA 0.092 nan 4.420 nan 0.000 0.257 92 P C 0.815 178.169 177.300 0.090 0.000 1.241 92 P CA 0.548 63.685 63.100 0.061 0.000 0.816 92 P CB 0.374 32.089 31.700 0.025 0.000 1.150 93 E N -0.455 119.805 120.200 0.099 0.000 2.058 93 E HA -0.234 4.114 4.350 -0.003 0.000 0.194 93 E C 2.076 178.788 176.600 0.187 0.000 0.997 93 E CA 1.119 57.600 56.400 0.135 0.000 0.801 93 E CB -0.937 28.836 29.700 0.122 0.000 0.746 93 E HN 0.455 nan 8.360 nan 0.000 0.450 94 H N -0.094 119.028 119.070 0.086 0.000 2.252 94 H HA -0.198 4.357 4.556 -0.003 0.000 0.292 94 H C 1.752 177.061 175.328 -0.032 0.000 1.082 94 H CA 1.951 58.032 56.048 0.055 0.000 1.229 94 H CB -0.000 29.745 29.762 -0.027 0.000 1.353 94 H HN 0.132 nan 8.280 nan 0.000 0.488 95 M N 0.094 119.546 119.600 -0.247 0.000 2.394 95 M HA -0.113 4.365 4.480 -0.003 0.000 0.264 95 M C 2.218 178.402 176.300 -0.193 0.000 1.073 95 M CA 1.229 56.325 55.300 -0.340 0.000 1.111 95 M CB -1.287 31.213 32.600 -0.167 0.000 1.401 95 M HN 0.460 nan 8.290 nan 0.000 0.448 96 H N 0.208 119.198 119.070 -0.132 0.000 2.387 96 H HA -0.156 4.399 4.556 -0.003 0.000 0.299 96 H C 2.131 177.401 175.328 -0.097 0.000 1.090 96 H CA 2.359 58.357 56.048 -0.084 0.000 1.332 96 H CB 0.134 29.878 29.762 -0.030 0.000 1.386 96 H HN 0.514 nan 8.280 nan 0.000 0.516 97 Q N -0.323 119.378 119.800 -0.166 0.000 2.226 97 Q HA -0.044 4.295 4.340 -0.003 0.000 0.199 97 Q C 2.539 178.327 176.000 -0.353 0.000 0.945 97 Q CA 0.411 56.106 55.803 -0.181 0.000 0.861 97 Q CB 0.067 28.856 28.738 0.084 0.000 0.953 97 Q HN 0.410 nan 8.270 nan 0.000 0.490 98 R N 0.466 120.568 120.500 -0.663 0.000 2.091 98 R HA -0.136 4.202 4.340 -0.003 0.000 0.238 98 R C 2.233 178.162 176.300 -0.618 0.000 1.136 98 R CA 1.956 57.355 56.100 -1.167 0.000 0.959 98 R CB -0.300 29.178 30.300 -1.370 0.000 0.856 98 R HN 0.333 nan 8.270 nan 0.000 0.437 99 S N -0.146 115.302 115.700 -0.420 0.000 2.500 99 S HA -0.145 4.323 4.470 -0.003 0.000 0.239 99 S C 1.892 176.374 174.600 -0.197 0.000 0.989 99 S CA 1.163 59.208 58.200 -0.259 0.000 0.951 99 S CB -0.220 62.860 63.200 -0.199 0.000 0.759 99 S HN 0.371 nan 8.310 nan 0.000 0.523 100 M N 1.226 120.694 119.600 -0.220 0.000 2.229 100 M HA 0.005 4.483 4.480 -0.003 0.000 0.264 100 M C 1.722 177.984 176.300 -0.063 0.000 1.063 100 M CA 1.336 56.554 55.300 -0.137 0.000 1.114 100 M CB -0.194 32.330 32.600 -0.127 0.000 1.387 100 M HN 0.481 nan 8.290 nan 0.000 0.420 101 V N -5.005 114.874 119.914 -0.058 0.000 3.432 101 V HA 0.196 4.314 4.120 -0.003 0.000 0.298 101 V C 1.235 177.434 176.094 0.174 0.000 1.464 101 V CA -0.053 62.292 62.300 0.075 0.000 1.046 101 V CB -0.281 31.646 31.823 0.173 0.000 0.887 101 V HN 0.269 nan 8.190 nan 0.000 0.441 102 E N 1.522 121.752 120.200 0.049 0.000 2.150 102 E HA -0.063 4.286 4.350 -0.003 0.000 0.193 102 E C -0.460 176.231 176.600 0.152 0.000 0.985 102 E CA 1.469 57.943 56.400 0.122 0.000 0.814 102 E CB -0.725 28.953 29.700 -0.036 0.000 0.752 102 E HN 0.555 nan 8.360 nan 0.000 0.466 103 P HA -0.190 nan 4.420 nan 0.000 0.218 103 P C 1.053 178.322 177.300 -0.052 0.000 1.154 103 P CA 1.621 64.718 63.100 -0.005 0.000 0.872 103 P CB -0.071 31.611 31.700 -0.030 0.000 0.790 104 T N -1.976 112.490 114.554 -0.147 0.000 2.962 104 T HA -0.039 4.310 4.350 -0.003 0.000 0.270 104 T C 0.826 175.232 174.700 -0.491 0.000 1.088 104 T CA 0.979 62.847 62.100 -0.386 0.000 1.127 104 T CB -0.662 67.830 68.868 -0.626 0.000 0.883 104 T HN 0.092 nan 8.240 nan 0.000 0.493 105 F N 1.478 121.440 119.950 0.020 0.000 2.695 105 F HA 0.218 4.743 4.527 -0.003 0.000 0.303 105 F C 1.557 177.406 175.800 0.082 0.000 1.091 105 F CA -0.690 57.341 58.000 0.051 0.000 1.300 105 F CB -0.608 38.420 39.000 0.047 0.000 1.071 105 F HN -0.005 nan 8.300 nan 0.000 0.578 106 T N -1.807 112.834 114.554 0.144 0.000 2.900 106 T HA 0.067 4.416 4.350 -0.003 0.000 0.307 106 T C -1.590 173.090 174.700 -0.034 0.000 1.065 106 T CA -1.362 60.776 62.100 0.064 0.000 1.105 106 T CB 1.162 70.029 68.868 -0.001 0.000 0.979 106 T HN -0.156 nan 8.240 nan 0.000 0.544 107 P HA -0.125 nan 4.420 nan 0.000 0.216 107 P C 1.471 178.687 177.300 -0.140 0.000 1.153 107 P CA 1.302 64.200 63.100 -0.338 0.000 0.858 107 P CB 0.076 31.494 31.700 -0.469 0.000 0.789 108 E N -0.084 120.054 120.200 -0.103 0.000 2.051 108 E HA -0.159 4.189 4.350 -0.003 0.000 0.192 108 E C 1.987 178.560 176.600 -0.045 0.000 0.991 108 E CA 1.505 57.867 56.400 -0.063 0.000 0.799 108 E CB -1.052 28.616 29.700 -0.054 0.000 0.748 108 E HN 0.062 nan 8.360 nan 0.000 0.449 109 A N 0.194 122.988 122.820 -0.044 0.000 1.902 109 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 109 A C 2.480 180.046 177.584 -0.030 0.000 1.181 109 A CA 1.680 53.690 52.037 -0.045 0.000 0.623 109 A CB -0.780 18.180 19.000 -0.067 0.000 0.818 109 A HN 0.227 nan 8.150 nan 0.000 0.443 110 V N 0.053 119.961 119.914 -0.010 0.000 2.427 110 V HA -0.240 3.878 4.120 -0.003 0.000 0.248 110 V C 2.427 178.535 176.094 0.024 0.000 1.051 110 V CA 2.195 64.510 62.300 0.025 0.000 1.048 110 V CB -0.615 31.253 31.823 0.073 0.000 0.666 110 V HN 0.516 nan 8.190 nan 0.000 0.456 111 K N 0.126 120.527 120.400 0.001 0.000 2.097 111 K HA -0.146 4.172 4.320 -0.003 0.000 0.206 111 K C 1.919 178.527 176.600 0.012 0.000 1.049 111 K CA 1.378 57.668 56.287 0.005 0.000 0.933 111 K CB -0.229 32.262 32.500 -0.014 0.000 0.717 111 K HN 0.405 nan 8.250 nan 0.000 0.442 112 N N 0.850 119.553 118.700 0.004 0.000 2.459 112 N HA -0.057 4.682 4.740 -0.003 0.000 0.181 112 N C 1.475 177.001 175.510 0.028 0.000 1.046 112 N CA 0.676 53.730 53.050 0.007 0.000 0.904 112 N CB 0.102 38.583 38.487 -0.010 0.000 0.964 112 N HN 0.156 nan 8.380 nan 0.000 0.444 113 L N 0.254 121.502 121.223 0.042 0.000 2.509 113 L HA 0.001 4.339 4.340 -0.003 0.000 0.222 113 L C 2.194 179.144 176.870 0.134 0.000 1.123 113 L CA 0.151 55.050 54.840 0.098 0.000 0.856 113 L CB -0.002 42.114 42.059 0.095 0.000 0.985 113 L HN 0.001 nan 8.230 nan 0.000 0.456 114 Q N 1.349 121.197 119.800 0.080 0.000 2.029 114 Q HA -0.210 4.129 4.340 -0.003 0.000 0.209 114 Q C -0.668 175.366 176.000 0.057 0.000 0.999 114 Q CA 2.404 58.244 55.803 0.063 0.000 0.857 114 Q CB -1.359 27.405 28.738 0.043 0.000 0.926 114 Q HN 0.216 nan 8.270 nan 0.000 0.415 115 P HA -0.167 nan 4.420 nan 0.000 0.216 115 P C 0.876 178.217 177.300 0.069 0.000 1.150 115 P CA 1.461 64.594 63.100 0.055 0.000 0.843 115 P CB -0.382 31.352 31.700 0.056 0.000 0.787 116 Y N 0.223 120.532 120.300 0.015 0.000 2.200 116 Y HA -0.136 4.412 4.550 -0.003 0.000 0.290 116 Y C 2.033 177.954 175.900 0.035 0.000 1.137 116 Y CA 1.263 59.378 58.100 0.024 0.000 1.163 116 Y CB -1.044 37.428 38.460 0.020 0.000 0.988 116 Y HN -0.178 nan 8.280 nan 0.000 0.518 117 I N 0.214 120.666 120.570 -0.197 0.000 2.226 117 I HA -0.300 3.868 4.170 -0.003 0.000 0.245 117 I C 2.455 178.452 176.117 -0.199 0.000 1.100 117 I CA 1.701 62.847 61.300 -0.256 0.000 1.374 117 I CB -0.426 37.551 38.000 -0.038 0.000 1.057 117 I HN 0.262 nan 8.210 nan 0.000 0.413 118 Q N 1.658 121.397 119.800 -0.102 0.000 2.050 118 Q HA -0.225 4.113 4.340 -0.003 0.000 0.202 118 Q C 2.228 178.179 176.000 -0.082 0.000 0.980 118 Q CA 1.919 57.684 55.803 -0.064 0.000 0.840 118 Q CB -0.241 28.482 28.738 -0.025 0.000 0.898 118 Q HN 0.519 nan 8.270 nan 0.000 0.424 119 R N -1.431 119.014 120.500 -0.093 0.000 2.120 119 R HA -0.037 4.301 4.340 -0.003 0.000 0.234 119 R C 1.964 178.213 176.300 -0.085 0.000 1.123 119 R CA 1.710 57.770 56.100 -0.067 0.000 0.975 119 R CB -0.901 29.385 30.300 -0.023 0.000 0.866 119 R HN 0.090 nan 8.270 nan 0.000 0.446 120 T N 1.059 115.491 114.554 -0.204 0.000 2.777 120 T HA -0.042 4.306 4.350 -0.003 0.000 0.266 120 T C 1.975 176.639 174.700 -0.060 0.000 1.040 120 T CA 1.414 63.423 62.100 -0.152 0.000 1.141 120 T CB -0.095 68.570 68.868 -0.338 0.000 0.868 120 T HN 0.056 nan 8.240 nan 0.000 0.444 121 V N 1.819 121.690 119.914 -0.072 0.000 2.379 121 V HA -0.127 3.991 4.120 -0.003 0.000 0.245 121 V C 2.345 178.471 176.094 0.054 0.000 1.044 121 V CA 1.558 63.873 62.300 0.024 0.000 1.036 121 V CB -0.514 31.321 31.823 0.020 0.000 0.664 121 V HN 0.386 nan 8.190 nan 0.000 0.453 122 D N 0.289 120.682 120.400 -0.012 0.000 2.104 122 D HA -0.169 4.469 4.640 -0.003 0.000 0.194 122 D C 1.922 178.214 176.300 -0.013 0.000 0.994 122 D CA 1.544 55.521 54.000 -0.039 0.000 0.830 122 D CB -0.382 40.392 40.800 -0.045 0.000 0.959 122 D HN 0.388 nan 8.370 nan 0.000 0.452 123 D N -0.017 120.396 120.400 0.022 0.000 2.144 123 D HA -0.113 4.525 4.640 -0.003 0.000 0.199 123 D C 2.065 178.417 176.300 0.088 0.000 0.984 123 D CA 0.280 54.315 54.000 0.060 0.000 0.834 123 D CB -0.169 40.690 40.800 0.098 0.000 0.955 123 D HN 0.090 nan 8.370 nan 0.000 0.465 124 L N 0.381 121.667 121.223 0.105 0.000 2.141 124 L HA -0.014 4.324 4.340 -0.003 0.000 0.209 124 L C 2.276 179.226 176.870 0.134 0.000 1.094 124 L CA 1.021 55.943 54.840 0.137 0.000 0.763 124 L CB -0.826 41.313 42.059 0.133 0.000 0.908 124 L HN 0.082 nan 8.230 nan 0.000 0.437 125 L N -1.107 120.155 121.223 0.065 0.000 2.109 125 L HA -0.153 4.185 4.340 -0.003 0.000 0.207 125 L C 2.453 179.301 176.870 -0.036 0.000 1.086 125 L CA 0.717 55.507 54.840 -0.082 0.000 0.760 125 L CB -0.248 41.629 42.059 -0.303 0.000 0.910 125 L HN 0.214 nan 8.230 nan 0.000 0.437 126 E N 0.494 120.677 120.200 -0.029 0.000 2.072 126 E HA -0.234 4.114 4.350 -0.003 0.000 0.191 126 E C 2.134 178.769 176.600 0.060 0.000 0.985 126 E CA 1.471 57.872 56.400 0.001 0.000 0.801 126 E CB -0.024 29.674 29.700 -0.003 0.000 0.750 126 E HN 0.375 nan 8.360 nan 0.000 0.452 127 Q N -0.635 119.208 119.800 0.072 0.000 2.167 127 Q HA -0.053 4.285 4.340 -0.003 0.000 0.202 127 Q C 2.135 178.188 176.000 0.088 0.000 0.970 127 Q CA 1.561 57.417 55.803 0.088 0.000 0.855 127 Q CB -0.149 28.652 28.738 0.106 0.000 0.911 127 Q HN 0.392 nan 8.270 nan 0.000 0.438 128 M N 0.166 119.811 119.600 0.075 0.000 2.349 128 M HA -0.115 4.363 4.480 -0.003 0.000 0.266 128 M C 1.955 178.287 176.300 0.052 0.000 1.076 128 M CA 1.192 56.513 55.300 0.036 0.000 1.126 128 M CB 0.140 32.706 32.600 -0.057 0.000 1.392 128 M HN -0.047 nan 8.290 nan 0.000 0.440 129 K N 0.455 120.939 120.400 0.141 0.000 2.021 129 K HA -0.186 4.132 4.320 -0.003 0.000 0.205 129 K C 1.998 178.740 176.600 0.237 0.000 1.047 129 K CA 1.759 58.207 56.287 0.268 0.000 0.943 129 K CB -0.330 32.365 32.500 0.325 0.000 0.725 129 K HN 0.642 nan 8.250 nan 0.000 0.439 130 Q N 0.650 120.541 119.800 0.151 0.000 2.167 130 Q HA -0.168 4.171 4.340 -0.003 0.000 0.202 130 Q C 1.926 177.990 176.000 0.107 0.000 0.970 130 Q CA 1.295 57.167 55.803 0.114 0.000 0.855 130 Q CB -0.292 28.496 28.738 0.083 0.000 0.911 130 Q HN 0.128 nan 8.270 nan 0.000 0.438 131 K N 1.370 121.839 120.400 0.114 0.000 2.360 131 K HA -0.063 4.256 4.320 -0.003 0.000 0.201 131 K C 0.738 177.399 176.600 0.102 0.000 1.046 131 K CA 0.881 57.225 56.287 0.096 0.000 0.945 131 K CB -0.576 31.980 32.500 0.094 0.000 0.750 131 K HN 0.423 nan 8.250 nan 0.000 0.464 132 G N 0.174 109.072 108.800 0.163 0.000 2.707 132 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.279 132 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.279 132 G C 0.321 175.205 174.900 -0.027 0.000 1.345 132 G CA 0.109 45.277 45.100 0.113 0.000 0.912 132 G HN 0.662 nan 8.290 nan 0.000 0.563 133 C N -3.451 115.699 119.300 -0.249 0.000 3.607 133 C HA 0.819 5.278 4.460 -0.003 0.000 0.304 133 C C 1.935 176.776 174.990 -0.248 0.000 2.634 133 C CA 0.223 59.053 59.018 -0.314 0.000 1.594 133 C CB -0.247 27.106 27.740 -0.645 0.000 3.304 133 C HN 2.134 nan 8.230 nan 0.000 0.392 134 A N 1.499 124.223 122.820 -0.160 0.000 2.121 134 A HA -0.002 4.316 4.320 -0.003 0.000 0.218 134 A C 1.689 179.218 177.584 -0.091 0.000 1.154 134 A CA 1.578 53.545 52.037 -0.116 0.000 0.679 134 A CB -0.341 18.616 19.000 -0.072 0.000 0.795 134 A HN 0.692 nan 8.150 nan 0.000 0.458 135 N N -0.559 118.090 118.700 -0.084 0.000 2.214 135 N HA 0.332 5.070 4.740 -0.003 0.000 0.214 135 N C 0.530 175.998 175.510 -0.070 0.000 1.132 135 N CA 1.035 54.047 53.050 -0.063 0.000 0.856 135 N CB 0.967 39.428 38.487 -0.043 0.000 1.020 135 N HN 0.563 nan 8.380 nan 0.000 0.509 136 G N 0.919 109.659 108.800 -0.099 0.000 2.346 136 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.294 136 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.294 136 G C -3.192 171.633 174.900 -0.124 0.000 1.294 136 G CA -0.946 44.096 45.100 -0.097 0.000 0.962 136 G HN -0.105 nan 8.290 nan 0.000 0.508 137 P HA 0.537 nan 4.420 nan 0.000 0.274 137 P C 0.084 177.346 177.300 -0.063 0.000 1.246 137 P CA -0.113 62.926 63.100 -0.101 0.000 0.795 137 P CB 1.499 33.156 31.700 -0.071 0.000 1.006 138 V N -2.760 117.135 119.914 -0.032 0.000 2.960 138 V HA 0.541 4.659 4.120 -0.003 0.000 0.315 138 V C -0.544 175.559 176.094 0.016 0.000 1.087 138 V CA -1.063 61.244 62.300 0.010 0.000 0.982 138 V CB 1.744 33.607 31.823 0.067 0.000 1.039 138 V HN 0.379 nan 8.190 nan 0.000 0.437 139 D N 1.931 122.340 120.400 0.014 0.000 2.365 139 D HA 0.211 4.850 4.640 -0.003 0.000 0.237 139 D C 0.760 177.074 176.300 0.024 0.000 1.190 139 D CA -0.114 53.892 54.000 0.009 0.000 0.867 139 D CB 1.257 42.057 40.800 0.001 0.000 1.050 139 D HN 0.721 nan 8.370 nan 0.000 0.491 140 L N 4.373 125.613 121.223 0.028 0.000 2.127 140 L HA -0.170 4.168 4.340 -0.003 0.000 0.211 140 L C 1.626 178.544 176.870 0.080 0.000 1.089 140 L CA 1.350 56.224 54.840 0.056 0.000 0.757 140 L CB 0.071 42.161 42.059 0.052 0.000 0.899 140 L HN 0.388 nan 8.230 nan 0.000 0.434 141 V N -0.187 119.747 119.914 0.034 0.000 2.244 141 V HA -0.298 3.821 4.120 -0.003 0.000 0.244 141 V C 2.550 178.638 176.094 -0.009 0.000 1.042 141 V CA 2.204 64.508 62.300 0.007 0.000 1.006 141 V CB -0.667 31.149 31.823 -0.012 0.000 0.641 141 V HN 0.487 nan 8.190 nan 0.000 0.446 142 K N -0.145 120.252 120.400 -0.005 0.000 2.063 142 K HA -0.213 4.105 4.320 -0.003 0.000 0.208 142 K C 2.043 178.641 176.600 -0.004 0.000 1.048 142 K CA 1.694 57.975 56.287 -0.010 0.000 0.928 142 K CB -0.061 32.439 32.500 -0.001 0.000 0.713 142 K HN 0.433 nan 8.250 nan 0.000 0.442 143 E N -1.075 119.142 120.200 0.028 0.000 2.299 143 E HA -0.090 4.258 4.350 -0.003 0.000 0.193 143 E C 1.206 177.873 176.600 0.112 0.000 0.998 143 E CA 0.741 57.172 56.400 0.053 0.000 0.851 143 E CB 0.155 29.890 29.700 0.058 0.000 0.795 143 E HN 0.339 nan 8.360 nan 0.000 0.492 144 F N -0.379 119.508 119.950 -0.105 0.000 2.157 144 F HA 0.352 4.877 4.527 -0.003 0.000 0.277 144 F C 1.925 177.642 175.800 -0.138 0.000 0.904 144 F CA 0.682 58.602 58.000 -0.132 0.000 1.121 144 F CB -0.476 38.450 39.000 -0.125 0.000 1.195 144 F HN -0.115 nan 8.300 nan 0.000 0.726 145 A N 0.865 123.595 122.820 -0.149 0.000 1.933 145 A HA -0.116 4.202 4.320 -0.003 0.000 0.218 145 A C 1.953 179.391 177.584 -0.243 0.000 1.175 145 A CA 2.071 53.968 52.037 -0.234 0.000 0.628 145 A CB -1.038 17.933 19.000 -0.049 0.000 0.814 145 A HN 0.499 nan 8.150 nan 0.000 0.444 146 L N 0.510 121.623 121.223 -0.182 0.000 2.049 146 L HA 0.045 4.383 4.340 -0.003 0.000 0.203 146 L C -0.765 175.961 176.870 -0.240 0.000 1.074 146 L CA 2.136 56.879 54.840 -0.163 0.000 0.749 146 L CB -1.058 40.941 42.059 -0.100 0.000 0.907 146 L HN 0.190 nan 8.230 nan 0.000 0.439 147 P HA -0.099 nan 4.420 nan 0.000 0.221 147 P C 1.986 178.880 177.300 -0.677 0.000 1.150 147 P CA 1.193 63.901 63.100 -0.654 0.000 0.800 147 P CB 0.021 31.231 31.700 -0.818 0.000 0.787 148 V N 2.727 122.314 119.914 -0.546 0.000 2.220 148 V HA -0.142 3.976 4.120 -0.003 0.000 0.246 148 V C 0.060 176.010 176.094 -0.240 0.000 1.049 148 V CA 3.193 65.222 62.300 -0.451 0.000 1.003 148 V CB -2.470 28.975 31.823 -0.629 0.000 0.634 148 V HN 0.199 nan 8.190 nan 0.000 0.444 149 P HA -0.063 nan 4.420 nan 0.000 0.219 149 P C 1.844 179.116 177.300 -0.046 0.000 1.150 149 P CA 1.532 64.580 63.100 -0.087 0.000 0.814 149 P CB -0.043 31.607 31.700 -0.083 0.000 0.787 150 S N -0.457 115.204 115.700 -0.065 0.000 2.353 150 S HA -0.176 4.293 4.470 -0.003 0.000 0.222 150 S C 2.010 176.781 174.600 0.286 0.000 1.035 150 S CA 1.271 59.484 58.200 0.022 0.000 1.025 150 S CB -1.262 61.994 63.200 0.093 0.000 0.902 150 S HN 0.075 nan 8.310 nan 0.000 0.440 151 Y N 1.460 121.821 120.300 0.102 0.000 2.181 151 Y HA -0.002 4.546 4.550 -0.003 0.000 0.288 151 Y C 2.195 178.221 175.900 0.211 0.000 1.146 151 Y CA -0.228 57.974 58.100 0.171 0.000 1.164 151 Y CB -1.086 37.440 38.460 0.110 0.000 0.982 151 Y HN 0.227 nan 8.280 nan 0.000 0.515 152 I N -1.039 119.725 120.570 0.323 0.000 2.142 152 I HA -0.289 3.879 4.170 -0.003 0.000 0.240 152 I C 2.328 178.593 176.117 0.248 0.000 1.078 152 I CA 1.186 62.684 61.300 0.330 0.000 1.343 152 I CB -0.388 37.740 38.000 0.214 0.000 1.046 152 I HN 0.109 nan 8.210 nan 0.000 0.405 153 I N 0.020 120.674 120.570 0.141 0.000 2.252 153 I HA -0.293 3.875 4.170 -0.003 0.000 0.245 153 I C 2.276 178.455 176.117 0.104 0.000 1.102 153 I CA 1.734 63.083 61.300 0.082 0.000 1.385 153 I CB -0.555 37.424 38.000 -0.035 0.000 1.064 153 I HN 0.103 nan 8.210 nan 0.000 0.414 154 Y N 0.833 121.206 120.300 0.122 0.000 2.181 154 Y HA -0.216 4.332 4.550 -0.003 0.000 0.288 154 Y C 2.754 178.709 175.900 0.091 0.000 1.146 154 Y CA 1.930 60.087 58.100 0.095 0.000 1.164 154 Y CB -1.412 37.086 38.460 0.065 0.000 0.982 154 Y HN 0.156 nan 8.280 nan 0.000 0.515 155 T N 0.443 115.165 114.554 0.279 0.000 2.746 155 T HA -0.158 4.190 4.350 -0.003 0.000 0.267 155 T C 2.183 176.925 174.700 0.069 0.000 1.039 155 T CA 1.333 63.533 62.100 0.167 0.000 1.142 155 T CB -0.566 68.425 68.868 0.205 0.000 0.866 155 T HN 0.210 nan 8.240 nan 0.000 0.444 156 L N 0.364 121.622 121.223 0.059 0.000 2.083 156 L HA -0.021 4.318 4.340 -0.003 0.000 0.209 156 L C 2.427 179.314 176.870 0.028 0.000 1.083 156 L CA 1.031 55.861 54.840 -0.017 0.000 0.752 156 L CB -0.541 41.498 42.059 -0.033 0.000 0.899 156 L HN 0.262 nan 8.230 nan 0.000 0.433 157 L N -0.695 120.591 121.223 0.104 0.000 2.141 157 L HA -0.080 4.258 4.340 -0.003 0.000 0.209 157 L C 1.540 178.483 176.870 0.122 0.000 1.094 157 L CA 1.225 56.145 54.840 0.135 0.000 0.763 157 L CB -0.381 41.799 42.059 0.202 0.000 0.908 157 L HN 0.543 nan 8.230 nan 0.000 0.437 158 G N -1.374 107.499 108.800 0.122 0.000 2.234 158 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.153 158 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.153 158 G C 0.022 174.998 174.900 0.128 0.000 1.013 158 G CA -0.326 44.833 45.100 0.099 0.000 0.712 158 G HN -0.012 nan 8.290 nan 0.000 0.491 159 V N 3.514 123.531 119.914 0.171 0.000 2.585 159 V HA 0.364 4.482 4.120 -0.003 0.000 0.296 159 V C -0.959 175.194 176.094 0.099 0.000 1.035 159 V CA -0.724 61.670 62.300 0.157 0.000 1.084 159 V CB 1.050 32.911 31.823 0.062 0.000 0.953 159 V HN 0.298 nan 8.190 nan 0.000 0.483 160 P HA 0.075 nan 4.420 nan 0.000 0.275 160 P C 0.711 178.051 177.300 0.067 0.000 1.228 160 P CA -0.335 62.821 63.100 0.094 0.000 0.786 160 P CB 0.716 32.472 31.700 0.093 0.000 0.927 161 F N 3.999 123.925 119.950 -0.039 0.000 2.063 161 F HA -0.323 4.202 4.527 -0.003 0.000 0.298 161 F C 1.723 177.456 175.800 -0.111 0.000 1.105 161 F CA 2.253 60.203 58.000 -0.083 0.000 1.215 161 F CB -1.067 37.904 39.000 -0.047 0.000 0.972 161 F HN 0.329 nan 8.300 nan 0.000 0.483 162 N N -0.211 118.460 118.700 -0.047 0.000 2.443 162 N HA -0.164 4.574 4.740 -0.003 0.000 0.184 162 N C 0.817 176.205 175.510 -0.203 0.000 1.037 162 N CA 1.240 54.204 53.050 -0.143 0.000 0.896 162 N CB -0.163 38.341 38.487 0.028 0.000 0.959 162 N HN 0.345 nan 8.380 nan 0.000 0.442 163 D N -0.349 119.938 120.400 -0.188 0.000 2.360 163 D HA 0.088 4.727 4.640 -0.003 0.000 0.210 163 D C 1.737 177.841 176.300 -0.327 0.000 1.047 163 D CA 0.028 53.913 54.000 -0.192 0.000 0.854 163 D CB 0.126 40.853 40.800 -0.122 0.000 0.936 163 D HN 0.232 nan 8.370 nan 0.000 0.514 164 L N 0.788 121.745 121.223 -0.442 0.000 1.990 164 L HA -0.212 4.126 4.340 -0.003 0.000 0.213 164 L C 2.464 179.147 176.870 -0.312 0.000 1.072 164 L CA 1.494 56.020 54.840 -0.523 0.000 0.755 164 L CB -0.366 41.144 42.059 -0.914 0.000 0.889 164 L HN 0.059 nan 8.230 nan 0.000 0.432 165 E N -0.553 119.489 120.200 -0.263 0.000 2.085 165 E HA -0.298 4.050 4.350 -0.003 0.000 0.194 165 E C 2.212 178.815 176.600 0.006 0.000 0.994 165 E CA 1.585 57.971 56.400 -0.022 0.000 0.801 165 E CB -0.214 29.471 29.700 -0.025 0.000 0.743 165 E HN 0.437 nan 8.360 nan 0.000 0.453 166 Y N 0.335 120.550 120.300 -0.141 0.000 2.163 166 Y HA -0.171 4.377 4.550 -0.003 0.000 0.288 166 Y C 1.886 177.704 175.900 -0.138 0.000 1.136 166 Y CA 1.139 59.167 58.100 -0.120 0.000 1.147 166 Y CB -0.228 38.152 38.460 -0.134 0.000 0.987 166 Y HN 0.102 nan 8.280 nan 0.000 0.509 167 L N -0.156 120.880 121.223 -0.311 0.000 2.083 167 L HA -0.178 4.160 4.340 -0.003 0.000 0.209 167 L C 2.410 179.208 176.870 -0.119 0.000 1.083 167 L CA 2.154 56.730 54.840 -0.440 0.000 0.752 167 L CB -1.554 39.934 42.059 -0.951 0.000 0.899 167 L HN 0.243 nan 8.230 nan 0.000 0.433 168 T N -1.202 113.369 114.554 0.028 0.000 2.746 168 T HA -0.253 4.095 4.350 -0.003 0.000 0.267 168 T C 1.793 176.516 174.700 0.038 0.000 1.039 168 T CA 1.516 63.744 62.100 0.213 0.000 1.142 168 T CB -0.055 68.979 68.868 0.277 0.000 0.866 168 T HN 0.422 nan 8.240 nan 0.000 0.444 169 Q N 0.194 119.955 119.800 -0.066 0.000 2.079 169 Q HA -0.169 4.169 4.340 -0.003 0.000 0.200 169 Q C 2.270 178.176 176.000 -0.156 0.000 0.974 169 Q CA 1.105 56.844 55.803 -0.107 0.000 0.840 169 Q CB -0.036 28.626 28.738 -0.127 0.000 0.898 169 Q HN 0.359 nan 8.270 nan 0.000 0.430 170 Q N 0.689 120.319 119.800 -0.283 0.000 2.084 170 Q HA -0.135 4.203 4.340 -0.003 0.000 0.202 170 Q C 1.726 177.680 176.000 -0.077 0.000 0.978 170 Q CA 1.425 57.085 55.803 -0.237 0.000 0.844 170 Q CB -0.703 27.817 28.738 -0.363 0.000 0.898 170 Q HN 0.548 nan 8.270 nan 0.000 0.426 171 N N 0.127 118.818 118.700 -0.015 0.000 2.223 171 N HA -0.133 4.605 4.740 -0.003 0.000 0.185 171 N C 1.559 177.061 175.510 -0.015 0.000 1.016 171 N CA 1.099 54.163 53.050 0.023 0.000 0.863 171 N CB 0.187 38.711 38.487 0.061 0.000 0.983 171 N HN 0.189 nan 8.380 nan 0.000 0.429 172 A N 1.285 124.090 122.820 -0.024 0.000 1.898 172 A HA -0.036 4.282 4.320 -0.003 0.000 0.216 172 A C 2.195 179.762 177.584 -0.028 0.000 1.181 172 A CA 0.668 52.686 52.037 -0.031 0.000 0.620 172 A CB -0.508 18.473 19.000 -0.032 0.000 0.819 172 A HN 0.323 nan 8.150 nan 0.000 0.442 173 I N -0.781 119.770 120.570 -0.032 0.000 2.361 173 I HA -0.266 3.902 4.170 -0.003 0.000 0.251 173 I C 2.622 178.733 176.117 -0.010 0.000 1.133 173 I CA 1.536 62.822 61.300 -0.023 0.000 1.413 173 I CB -0.291 37.691 38.000 -0.030 0.000 1.073 173 I HN 0.403 nan 8.210 nan 0.000 0.424 174 R N 0.929 121.427 120.500 -0.003 0.000 2.096 174 R HA -0.220 4.118 4.340 -0.003 0.000 0.240 174 R C 2.033 178.333 176.300 0.000 0.000 1.139 174 R CA 2.363 58.471 56.100 0.013 0.000 0.952 174 R CB -0.269 30.048 30.300 0.028 0.000 0.854 174 R HN 0.480 nan 8.270 nan 0.000 0.436 175 T N -2.248 112.297 114.554 -0.015 0.000 3.054 175 T HA 0.191 4.539 4.350 -0.003 0.000 0.255 175 T C 0.252 174.941 174.700 -0.019 0.000 1.035 175 T CA -0.610 61.477 62.100 -0.020 0.000 0.941 175 T CB -0.055 68.794 68.868 -0.032 0.000 1.026 175 T HN 0.034 nan 8.240 nan 0.000 0.533 176 N N 2.191 120.881 118.700 -0.017 0.000 2.412 176 N HA 0.212 4.950 4.740 -0.003 0.000 0.258 176 N C 1.537 177.039 175.510 -0.013 0.000 1.236 176 N CA 0.533 53.574 53.050 -0.016 0.000 0.882 176 N CB 1.001 39.479 38.487 -0.015 0.000 1.066 176 N HN 0.423 nan 8.380 nan 0.000 0.465 177 G N 0.995 109.788 108.800 -0.012 0.000 2.432 177 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.219 177 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.219 177 G C 1.394 176.289 174.900 -0.008 0.000 1.135 177 G CA 1.054 46.148 45.100 -0.010 0.000 0.767 177 G HN 0.607 nan 8.290 nan 0.000 0.550 178 S N 0.346 116.041 115.700 -0.008 0.000 2.428 178 S HA 0.072 4.541 4.470 -0.003 0.000 0.230 178 S C 1.380 175.977 174.600 -0.004 0.000 1.014 178 S CA 0.474 58.671 58.200 -0.006 0.000 0.957 178 S CB -0.217 62.980 63.200 -0.006 0.000 0.784 178 S HN 0.137 nan 8.310 nan 0.000 0.499 179 S N 3.044 118.741 115.700 -0.005 0.000 2.552 179 S HA 0.275 4.743 4.470 -0.003 0.000 0.289 179 S C 0.757 175.356 174.600 -0.002 0.000 1.304 179 S CA 0.113 58.312 58.200 -0.003 0.000 1.063 179 S CB 0.459 63.657 63.200 -0.004 0.000 0.848 179 S HN 0.748 nan 8.310 nan 0.000 0.499 180 T N 0.087 114.642 114.554 0.001 0.000 2.816 180 T HA 0.539 4.887 4.350 -0.003 0.000 0.282 180 T C 1.472 176.173 174.700 0.003 0.000 0.993 180 T CA -0.432 61.669 62.100 0.002 0.000 0.994 180 T CB 0.803 69.674 68.868 0.004 0.000 1.025 180 T HN 0.538 nan 8.240 nan 0.000 0.529 181 A N 0.805 123.627 122.820 0.002 0.000 1.940 181 A HA -0.080 4.238 4.320 -0.003 0.000 0.219 181 A C 2.604 180.193 177.584 0.008 0.000 1.176 181 A CA 1.178 53.217 52.037 0.003 0.000 0.631 181 A CB -0.726 18.275 19.000 0.003 0.000 0.814 181 A HN 0.854 nan 8.150 nan 0.000 0.446 182 R N -0.635 119.870 120.500 0.008 0.000 2.075 182 R HA -0.109 4.229 4.340 -0.003 0.000 0.232 182 R C 2.101 178.409 176.300 0.013 0.000 1.126 182 R CA 1.611 57.718 56.100 0.011 0.000 0.963 182 R CB -0.312 29.994 30.300 0.010 0.000 0.858 182 R HN 0.705 nan 8.270 nan 0.000 0.435 183 E N 0.211 120.418 120.200 0.012 0.000 2.072 183 E HA -0.136 4.213 4.350 -0.003 0.000 0.191 183 E C 1.973 178.581 176.600 0.014 0.000 0.985 183 E CA 1.140 57.548 56.400 0.013 0.000 0.801 183 E CB -0.058 29.647 29.700 0.008 0.000 0.750 183 E HN 0.314 nan 8.360 nan 0.000 0.452 184 A N 1.137 123.964 122.820 0.013 0.000 1.877 184 A HA -0.206 4.112 4.320 -0.003 0.000 0.216 184 A C 2.329 179.931 177.584 0.030 0.000 1.186 184 A CA 1.981 54.028 52.037 0.017 0.000 0.620 184 A CB -0.592 18.415 19.000 0.012 0.000 0.822 184 A HN 0.315 nan 8.150 nan 0.000 0.443 185 S N 0.397 116.113 115.700 0.026 0.000 2.383 185 S HA 0.083 4.551 4.470 -0.003 0.000 0.227 185 S C 2.116 176.734 174.600 0.029 0.000 1.026 185 S CA 1.098 59.316 58.200 0.029 0.000 0.981 185 S CB -0.639 62.573 63.200 0.019 0.000 0.818 185 S HN 0.823 nan 8.310 nan 0.000 0.472 186 A N 2.180 125.016 122.820 0.027 0.000 1.898 186 A HA 0.292 4.610 4.320 -0.003 0.000 0.216 186 A C 2.482 180.090 177.584 0.040 0.000 1.181 186 A CA 1.617 53.672 52.037 0.030 0.000 0.620 186 A CB -1.344 17.673 19.000 0.030 0.000 0.819 186 A HN 0.704 nan 8.150 nan 0.000 0.442 187 A N 0.088 122.931 122.820 0.038 0.000 1.930 187 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 187 A C 1.939 179.568 177.584 0.075 0.000 1.175 187 A CA 1.978 54.038 52.037 0.037 0.000 0.627 187 A CB -0.768 18.240 19.000 0.014 0.000 0.815 187 A HN 0.675 nan 8.150 nan 0.000 0.443 188 N N -1.012 117.741 118.700 0.089 0.000 2.058 188 N HA -0.228 4.510 4.740 -0.003 0.000 0.191 188 N C 1.966 177.511 175.510 0.058 0.000 1.037 188 N CA 1.746 54.883 53.050 0.145 0.000 0.848 188 N CB -0.216 38.353 38.487 0.137 0.000 1.021 188 N HN 0.354 nan 8.380 nan 0.000 0.422 189 Q N 1.146 120.955 119.800 0.014 0.000 2.124 189 Q HA -0.174 4.164 4.340 -0.003 0.000 0.202 189 Q C 1.785 177.788 176.000 0.006 0.000 0.977 189 Q CA 1.735 57.522 55.803 -0.026 0.000 0.850 189 Q CB -0.425 28.307 28.738 -0.009 0.000 0.901 189 Q HN 0.596 nan 8.270 nan 0.000 0.429 190 E N -0.660 119.572 120.200 0.053 0.000 2.077 190 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 190 E C 1.910 178.591 176.600 0.134 0.000 0.989 190 E CA 1.217 57.674 56.400 0.094 0.000 0.800 190 E CB -0.231 29.534 29.700 0.108 0.000 0.746 190 E HN 0.458 nan 8.360 nan 0.000 0.452 191 L N 0.496 121.805 121.223 0.143 0.000 2.083 191 L HA -0.191 4.148 4.340 -0.003 0.000 0.209 191 L C 2.604 179.595 176.870 0.202 0.000 1.083 191 L CA 0.853 55.829 54.840 0.226 0.000 0.752 191 L CB -0.325 41.955 42.059 0.367 0.000 0.899 191 L HN 0.270 nan 8.230 nan 0.000 0.433 192 L N -0.641 120.582 121.223 0.001 0.000 2.056 192 L HA -0.220 4.118 4.340 -0.003 0.000 0.207 192 L C 2.225 179.094 176.870 -0.002 0.000 1.078 192 L CA 1.031 55.788 54.840 -0.139 0.000 0.749 192 L CB -0.522 41.334 42.059 -0.339 0.000 0.901 192 L HN 0.267 nan 8.230 nan 0.000 0.433 193 D N -0.941 119.480 120.400 0.035 0.000 2.117 193 D HA -0.243 4.395 4.640 -0.003 0.000 0.197 193 D C 1.881 178.234 176.300 0.089 0.000 0.987 193 D CA 1.277 55.307 54.000 0.049 0.000 0.829 193 D CB -0.191 40.645 40.800 0.059 0.000 0.961 193 D HN 0.291 nan 8.370 nan 0.000 0.460 194 Y N 1.245 121.568 120.300 0.039 0.000 2.181 194 Y HA -0.125 4.423 4.550 -0.003 0.000 0.288 194 Y C 2.208 178.139 175.900 0.053 0.000 1.146 194 Y CA 1.256 59.385 58.100 0.049 0.000 1.164 194 Y CB -0.294 38.207 38.460 0.069 0.000 0.982 194 Y HN -0.085 nan 8.280 nan 0.000 0.515 195 L N -0.479 120.902 121.223 0.264 0.000 2.083 195 L HA -0.243 4.096 4.340 -0.003 0.000 0.209 195 L C 2.752 179.649 176.870 0.046 0.000 1.083 195 L CA 1.093 56.045 54.840 0.188 0.000 0.752 195 L CB -0.998 41.197 42.059 0.226 0.000 0.899 195 L HN 0.359 nan 8.230 nan 0.000 0.433 196 A N 0.295 123.125 122.820 0.016 0.000 1.908 196 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 196 A C 2.118 179.671 177.584 -0.051 0.000 1.181 196 A CA 1.453 53.482 52.037 -0.014 0.000 0.627 196 A CB -0.442 18.547 19.000 -0.018 0.000 0.818 196 A HN 0.267 nan 8.150 nan 0.000 0.445 197 I N -0.217 120.288 120.570 -0.108 0.000 2.252 197 I HA -0.179 3.990 4.170 -0.003 0.000 0.245 197 I C 2.489 178.509 176.117 -0.161 0.000 1.102 197 I CA 0.917 62.124 61.300 -0.154 0.000 1.385 197 I CB -1.372 36.481 38.000 -0.244 0.000 1.064 197 I HN 0.297 nan 8.210 nan 0.000 0.414 198 L N -0.054 121.049 121.223 -0.200 0.000 2.042 198 L HA -0.223 4.115 4.340 -0.003 0.000 0.210 198 L C 2.649 179.492 176.870 -0.045 0.000 1.076 198 L CA 1.112 55.877 54.840 -0.124 0.000 0.749 198 L CB -0.289 41.736 42.059 -0.057 0.000 0.893 198 L HN 0.047 nan 8.230 nan 0.000 0.432 199 V N -0.390 119.511 119.914 -0.021 0.000 2.343 199 V HA -0.255 3.864 4.120 -0.003 0.000 0.247 199 V C 2.502 178.588 176.094 -0.014 0.000 1.051 199 V CA 1.613 63.912 62.300 -0.001 0.000 1.036 199 V CB -0.432 31.399 31.823 0.013 0.000 0.654 199 V HN 0.451 nan 8.190 nan 0.000 0.451 200 E N -0.070 120.113 120.200 -0.028 0.000 2.085 200 E HA -0.254 4.094 4.350 -0.003 0.000 0.194 200 E C 2.263 178.846 176.600 -0.029 0.000 0.994 200 E CA 1.459 57.842 56.400 -0.028 0.000 0.801 200 E CB -0.292 29.386 29.700 -0.037 0.000 0.743 200 E HN 0.708 nan 8.360 nan 0.000 0.453 201 Q N 0.133 119.909 119.800 -0.041 0.000 2.046 201 Q HA -0.076 4.262 4.340 -0.003 0.000 0.200 201 Q C 2.151 178.138 176.000 -0.022 0.000 0.975 201 Q CA 0.788 56.569 55.803 -0.036 0.000 0.836 201 Q CB -0.088 28.619 28.738 -0.052 0.000 0.896 201 Q HN 0.051 nan 8.270 nan 0.000 0.428 202 R N 0.640 121.131 120.500 -0.016 0.000 2.189 202 R HA 0.014 4.353 4.340 -0.003 0.000 0.218 202 R C 2.093 178.391 176.300 -0.004 0.000 1.074 202 R CA 0.603 56.700 56.100 -0.005 0.000 0.991 202 R CB -0.496 29.807 30.300 0.004 0.000 0.883 202 R HN 0.320 nan 8.270 nan 0.000 0.457 203 L N -0.020 121.199 121.223 -0.006 0.000 2.156 203 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 203 L C 2.106 178.973 176.870 -0.006 0.000 1.095 203 L CA 0.725 55.562 54.840 -0.004 0.000 0.770 203 L CB -0.091 41.966 42.059 -0.004 0.000 0.914 203 L HN -0.078 nan 8.230 nan 0.000 0.439 204 V N -1.227 118.681 119.914 -0.009 0.000 2.302 204 V HA -0.094 4.024 4.120 -0.003 0.000 0.243 204 V C 0.693 176.782 176.094 -0.009 0.000 1.036 204 V CA 1.048 63.342 62.300 -0.010 0.000 1.020 204 V CB -0.082 31.733 31.823 -0.013 0.000 0.657 204 V HN 0.223 nan 8.190 nan 0.000 0.453 205 E N 0.937 121.132 120.200 -0.009 0.000 2.518 205 E HA 0.313 4.661 4.350 -0.003 0.000 0.240 205 E C -2.732 173.864 176.600 -0.007 0.000 0.996 205 E CA -2.925 53.470 56.400 -0.008 0.000 0.768 205 E CB 1.089 30.784 29.700 -0.009 0.000 1.329 205 E HN 0.241 nan 8.360 nan 0.000 0.408 206 P HA 0.115 nan 4.420 nan 0.000 0.268 206 P C -0.422 176.875 177.300 -0.006 0.000 1.205 206 P CA -0.285 62.812 63.100 -0.005 0.000 0.771 206 P CB 1.054 32.751 31.700 -0.005 0.000 0.858 207 K N 0.846 121.244 120.400 -0.005 0.000 2.246 207 K HA 0.351 4.670 4.320 -0.003 0.000 0.239 207 K C -0.220 176.372 176.600 -0.013 0.000 1.089 207 K CA -0.905 55.377 56.287 -0.008 0.000 0.892 207 K CB 0.156 32.654 32.500 -0.003 0.000 1.334 207 K HN 0.274 nan 8.250 nan 0.000 0.507 208 D N 2.218 122.605 120.400 -0.021 0.000 2.563 208 D HA 0.156 4.794 4.640 -0.003 0.000 0.222 208 D C -1.140 175.137 176.300 -0.039 0.000 1.145 208 D CA 0.012 53.992 54.000 -0.033 0.000 1.001 208 D CB -0.369 40.405 40.800 -0.043 0.000 1.049 208 D HN 0.436 nan 8.370 nan 0.000 0.515 209 D N -0.962 119.422 120.400 -0.025 0.000 2.615 209 D HA 0.183 4.821 4.640 -0.003 0.000 0.267 209 D C 1.219 177.515 176.300 -0.006 0.000 1.236 209 D CA -0.694 53.295 54.000 -0.019 0.000 0.839 209 D CB 0.468 41.273 40.800 0.007 0.000 1.380 209 D HN -0.045 nan 8.370 nan 0.000 0.433 210 I N -0.047 120.526 120.570 0.006 0.000 2.226 210 I HA -0.167 4.001 4.170 -0.003 0.000 0.245 210 I C 2.087 178.234 176.117 0.051 0.000 1.100 210 I CA 0.940 62.257 61.300 0.029 0.000 1.374 210 I CB -0.260 37.777 38.000 0.062 0.000 1.057 210 I HN 0.408 nan 8.210 nan 0.000 0.413 211 I N 0.046 120.655 120.570 0.064 0.000 2.226 211 I HA -0.301 3.867 4.170 -0.003 0.000 0.245 211 I C 2.565 178.707 176.117 0.040 0.000 1.100 211 I CA 1.335 62.675 61.300 0.066 0.000 1.374 211 I CB -0.202 37.846 38.000 0.079 0.000 1.057 211 I HN 0.148 nan 8.210 nan 0.000 0.413 212 S N 0.250 115.966 115.700 0.027 0.000 2.382 212 S HA -0.178 4.290 4.470 -0.003 0.000 0.228 212 S C 1.937 176.542 174.600 0.009 0.000 1.027 212 S CA 1.195 59.403 58.200 0.013 0.000 0.991 212 S CB -0.143 63.060 63.200 0.005 0.000 0.823 212 S HN 0.362 nan 8.310 nan 0.000 0.469 213 K N 0.877 121.282 120.400 0.008 0.000 2.057 213 K HA 0.065 4.383 4.320 -0.003 0.000 0.206 213 K C 1.978 178.582 176.600 0.007 0.000 1.050 213 K CA 0.869 57.156 56.287 0.001 0.000 0.935 213 K CB -0.270 32.228 32.500 -0.005 0.000 0.715 213 K HN 0.258 nan 8.250 nan 0.000 0.439 214 L N 0.400 121.635 121.223 0.020 0.000 2.046 214 L HA -0.266 4.072 4.340 -0.003 0.000 0.208 214 L C 2.556 179.437 176.870 0.018 0.000 1.077 214 L CA 0.970 55.825 54.840 0.024 0.000 0.747 214 L CB -0.449 41.638 42.059 0.046 0.000 0.896 214 L HN 0.337 nan 8.230 nan 0.000 0.432 215 C N -0.748 118.563 119.300 0.019 0.000 2.413 215 C HA -0.184 4.274 4.460 -0.003 0.000 0.277 215 C C 2.948 177.943 174.990 0.008 0.000 1.228 215 C CA 1.583 60.609 59.018 0.014 0.000 1.731 215 C CB -0.872 26.875 27.740 0.012 0.000 2.042 215 C HN 0.528 nan 8.230 nan 0.000 0.468 216 T N 0.514 115.070 114.554 0.004 0.000 2.770 216 T HA -0.122 4.227 4.350 -0.003 0.000 0.263 216 T C 1.591 176.290 174.700 -0.002 0.000 1.039 216 T CA 1.455 63.554 62.100 -0.000 0.000 1.142 216 T CB -0.265 68.601 68.868 -0.003 0.000 0.868 216 T HN 0.663 nan 8.240 nan 0.000 0.435 217 E N 0.348 120.545 120.200 -0.004 0.000 2.230 217 E HA 0.003 4.351 4.350 -0.003 0.000 0.192 217 E C 2.309 178.904 176.600 -0.008 0.000 0.987 217 E CA 0.577 56.972 56.400 -0.009 0.000 0.841 217 E CB 0.164 29.854 29.700 -0.017 0.000 0.783 217 E HN 0.356 nan 8.360 nan 0.000 0.481 218 Q N -0.338 119.459 119.800 -0.004 0.000 2.580 218 Q HA 0.089 4.427 4.340 -0.003 0.000 0.239 218 Q C 2.435 178.442 176.000 0.013 0.000 0.873 218 Q CA 0.443 56.246 55.803 -0.000 0.000 0.951 218 Q CB 0.018 28.751 28.738 -0.007 0.000 1.172 218 Q HN 0.124 nan 8.270 nan 0.000 0.616 219 V N 2.349 122.272 119.914 0.014 0.000 2.244 219 V HA -0.217 3.901 4.120 -0.003 0.000 0.244 219 V C 2.335 178.437 176.094 0.013 0.000 1.042 219 V CA 1.885 64.195 62.300 0.017 0.000 1.006 219 V CB -0.528 31.305 31.823 0.017 0.000 0.641 219 V HN 0.269 nan 8.190 nan 0.000 0.446 220 K N 0.093 120.498 120.400 0.009 0.000 2.009 220 K HA -0.164 4.154 4.320 -0.003 0.000 0.210 220 K C 0.057 176.662 176.600 0.008 0.000 1.049 220 K CA 2.050 58.341 56.287 0.007 0.000 0.929 220 K CB -1.372 31.131 32.500 0.004 0.000 0.714 220 K HN 0.458 nan 8.250 nan 0.000 0.440 221 P HA -0.005 nan 4.420 nan 0.000 0.234 221 P C 0.305 177.615 177.300 0.016 0.000 1.167 221 P CA 1.129 64.236 63.100 0.011 0.000 0.763 221 P CB 0.197 31.903 31.700 0.011 0.000 0.835 222 G N -0.531 108.280 108.800 0.018 0.000 2.132 222 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.234 222 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.234 222 G C 1.045 175.966 174.900 0.034 0.000 0.989 222 G CA 0.194 45.308 45.100 0.023 0.000 0.676 222 G HN 0.230 nan 8.290 nan 0.000 0.522 223 N N 0.053 118.776 118.700 0.039 0.000 2.270 223 N HA 0.089 4.828 4.740 -0.003 0.000 0.181 223 N C 1.356 176.908 175.510 0.071 0.000 1.016 223 N CA 1.710 54.798 53.050 0.063 0.000 0.870 223 N CB 0.069 38.588 38.487 0.052 0.000 0.979 223 N HN 0.987 nan 8.380 nan 0.000 0.431 224 I N -2.505 118.094 120.570 0.049 0.000 3.102 224 I HA 0.425 4.594 4.170 -0.003 0.000 0.310 224 I C -1.474 174.665 176.117 0.037 0.000 1.246 224 I CA -1.152 60.178 61.300 0.050 0.000 0.979 224 I CB 2.364 40.394 38.000 0.050 0.000 1.267 224 I HN -0.242 nan 8.210 nan 0.000 0.451 225 D N 2.100 122.521 120.400 0.036 0.000 2.487 225 D HA 0.371 5.010 4.640 -0.003 0.000 0.262 225 D C 0.457 176.773 176.300 0.027 0.000 1.130 225 D CA -0.667 53.349 54.000 0.027 0.000 1.038 225 D CB 1.283 42.097 40.800 0.022 0.000 1.142 225 D HN 0.628 nan 8.370 nan 0.000 0.575 226 K N -0.442 119.970 120.400 0.019 0.000 2.020 226 K HA -0.184 4.135 4.320 -0.003 0.000 0.212 226 K C 2.074 178.686 176.600 0.021 0.000 1.050 226 K CA 2.167 58.465 56.287 0.018 0.000 0.929 226 K CB -0.364 32.141 32.500 0.009 0.000 0.714 226 K HN 0.580 nan 8.250 nan 0.000 0.443 227 S N 1.301 117.010 115.700 0.016 0.000 2.400 227 S HA -0.180 4.288 4.470 -0.003 0.000 0.232 227 S C 1.464 176.080 174.600 0.028 0.000 1.025 227 S CA 1.498 59.706 58.200 0.013 0.000 0.993 227 S CB -0.326 62.877 63.200 0.004 0.000 0.808 227 S HN 0.198 nan 8.310 nan 0.000 0.478 228 D N 2.539 122.961 120.400 0.037 0.000 2.097 228 D HA 0.030 4.669 4.640 -0.003 0.000 0.195 228 D C 2.354 178.695 176.300 0.068 0.000 0.989 228 D CA 1.489 55.521 54.000 0.054 0.000 0.827 228 D CB -0.757 40.077 40.800 0.056 0.000 0.966 228 D HN 0.526 nan 8.370 nan 0.000 0.456 229 A N 0.801 123.657 122.820 0.061 0.000 1.908 229 A HA -0.160 4.159 4.320 -0.003 0.000 0.218 229 A C 2.573 180.211 177.584 0.090 0.000 1.181 229 A CA 1.362 53.442 52.037 0.072 0.000 0.627 229 A CB -0.821 18.212 19.000 0.055 0.000 0.818 229 A HN 0.151 nan 8.150 nan 0.000 0.445 230 V N -0.064 119.894 119.914 0.074 0.000 2.343 230 V HA -0.251 3.868 4.120 -0.003 0.000 0.247 230 V C 2.758 178.927 176.094 0.124 0.000 1.051 230 V CA 2.063 64.415 62.300 0.087 0.000 1.036 230 V CB -0.673 31.172 31.823 0.036 0.000 0.654 230 V HN 0.551 nan 8.190 nan 0.000 0.451 231 Q N -0.574 119.284 119.800 0.096 0.000 2.119 231 Q HA -0.061 4.277 4.340 -0.003 0.000 0.201 231 Q C 2.214 178.311 176.000 0.162 0.000 0.972 231 Q CA 1.617 57.497 55.803 0.129 0.000 0.847 231 Q CB -0.310 28.472 28.738 0.074 0.000 0.903 231 Q HN 0.601 nan 8.270 nan 0.000 0.433 232 I N 0.514 121.165 120.570 0.135 0.000 2.252 232 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 232 I C 2.308 178.522 176.117 0.162 0.000 1.102 232 I CA 1.011 62.398 61.300 0.146 0.000 1.385 232 I CB -0.382 37.727 38.000 0.181 0.000 1.064 232 I HN 0.050 nan 8.210 nan 0.000 0.414 233 A N 0.547 123.474 122.820 0.179 0.000 1.898 233 A HA -0.242 4.076 4.320 -0.003 0.000 0.216 233 A C 2.215 179.921 177.584 0.202 0.000 1.181 233 A CA 1.314 53.464 52.037 0.189 0.000 0.620 233 A CB -0.916 18.201 19.000 0.194 0.000 0.819 233 A HN 0.418 nan 8.150 nan 0.000 0.442 234 F N 0.230 120.218 119.950 0.064 0.000 2.134 234 F HA -0.137 4.389 4.527 -0.003 0.000 0.299 234 F C 1.853 177.656 175.800 0.004 0.000 1.097 234 F CA 1.541 59.567 58.000 0.044 0.000 1.264 234 F CB -0.312 38.711 39.000 0.037 0.000 1.001 234 F HN 0.225 nan 8.300 nan 0.000 0.479 235 L N 0.284 121.514 121.223 0.011 0.000 2.017 235 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 235 L C 2.095 178.871 176.870 -0.157 0.000 1.073 235 L CA 1.815 56.570 54.840 -0.142 0.000 0.745 235 L CB -0.985 40.965 42.059 -0.183 0.000 0.894 235 L HN 0.204 nan 8.230 nan 0.000 0.432 236 L N -1.029 120.165 121.223 -0.048 0.000 2.187 236 L HA -0.227 4.111 4.340 -0.003 0.000 0.213 236 L C 2.478 179.312 176.870 -0.060 0.000 1.100 236 L CA 1.027 55.865 54.840 -0.003 0.000 0.765 236 L CB -0.480 41.662 42.059 0.138 0.000 0.904 236 L HN 0.437 nan 8.230 nan 0.000 0.437 237 L N -0.098 121.042 121.223 -0.138 0.000 2.071 237 L HA -0.094 4.244 4.340 -0.003 0.000 0.201 237 L C 2.502 179.191 176.870 -0.303 0.000 1.076 237 L CA 1.427 56.126 54.840 -0.235 0.000 0.755 237 L CB -0.004 41.909 42.059 -0.242 0.000 0.915 237 L HN 0.215 nan 8.230 nan 0.000 0.445 238 V N -2.816 116.840 119.914 -0.432 0.000 2.871 238 V HA 0.048 4.166 4.120 -0.003 0.000 0.256 238 V C 2.551 178.500 176.094 -0.243 0.000 1.082 238 V CA 1.073 63.139 62.300 -0.390 0.000 1.105 238 V CB -1.067 30.400 31.823 -0.593 0.000 0.713 238 V HN 0.363 nan 8.190 nan 0.000 0.473 239 A N 1.509 124.203 122.820 -0.210 0.000 1.865 239 A HA 0.053 4.372 4.320 -0.003 0.000 0.217 239 A C 2.211 179.739 177.584 -0.094 0.000 1.191 239 A CA 2.224 54.179 52.037 -0.137 0.000 0.623 239 A CB -1.197 17.728 19.000 -0.125 0.000 0.826 239 A HN 0.885 nan 8.150 nan 0.000 0.444 240 G N -2.177 106.573 108.800 -0.084 0.000 3.441 240 G HA2 0.150 4.108 3.960 -0.003 0.000 0.263 240 G HA3 0.150 4.108 3.960 -0.003 0.000 0.263 240 G C 0.905 175.775 174.900 -0.050 0.000 1.014 240 G CA 0.722 45.794 45.100 -0.046 0.000 0.833 240 G HN 0.466 nan 8.290 nan 0.000 0.514 241 N N 1.610 120.256 118.700 -0.090 0.000 2.039 241 N HA -0.063 4.676 4.740 -0.003 0.000 0.193 241 N C 2.529 177.995 175.510 -0.073 0.000 1.044 241 N CA 1.760 54.753 53.050 -0.095 0.000 0.847 241 N CB -0.084 38.315 38.487 -0.146 0.000 1.030 241 N HN 0.191 nan 8.380 nan 0.000 0.422 242 A N -0.704 122.071 122.820 -0.074 0.000 1.948 242 A HA -0.173 4.145 4.320 -0.003 0.000 0.220 242 A C 2.237 179.798 177.584 -0.039 0.000 1.177 242 A CA 2.246 54.250 52.037 -0.056 0.000 0.636 242 A CB -1.230 17.738 19.000 -0.054 0.000 0.815 242 A HN 0.445 nan 8.150 nan 0.000 0.449 243 T N -0.298 114.234 114.554 -0.037 0.000 2.777 243 T HA -0.113 4.235 4.350 -0.003 0.000 0.266 243 T C 1.971 176.667 174.700 -0.007 0.000 1.040 243 T CA 1.474 63.559 62.100 -0.025 0.000 1.141 243 T CB -0.236 68.610 68.868 -0.036 0.000 0.868 243 T HN 0.269 nan 8.240 nan 0.000 0.444 244 M N 1.092 120.691 119.600 -0.003 0.000 2.080 244 M HA -0.071 4.407 4.480 -0.003 0.000 0.260 244 M C 2.464 178.765 176.300 0.001 0.000 1.068 244 M CA 1.227 56.537 55.300 0.017 0.000 1.109 244 M CB -1.245 31.357 32.600 0.003 0.000 1.342 244 M HN 0.143 nan 8.290 nan 0.000 0.405 245 V N 0.840 120.736 119.914 -0.030 0.000 2.343 245 V HA -0.274 3.845 4.120 -0.003 0.000 0.247 245 V C 2.138 178.231 176.094 -0.002 0.000 1.051 245 V CA 1.675 63.950 62.300 -0.041 0.000 1.036 245 V CB -0.963 30.827 31.823 -0.055 0.000 0.654 245 V HN 0.433 nan 8.190 nan 0.000 0.451 246 N N -0.359 118.344 118.700 0.004 0.000 2.188 246 N HA -0.103 4.635 4.740 -0.003 0.000 0.184 246 N C 1.742 177.281 175.510 0.049 0.000 1.018 246 N CA 1.265 54.326 53.050 0.018 0.000 0.858 246 N CB -0.291 38.201 38.487 0.007 0.000 0.989 246 N HN 0.295 nan 8.380 nan 0.000 0.426 247 M N 0.482 120.125 119.600 0.072 0.000 2.132 247 M HA -0.001 4.478 4.480 -0.003 0.000 0.263 247 M C 2.133 178.581 176.300 0.247 0.000 1.065 247 M CA 0.831 56.213 55.300 0.137 0.000 1.122 247 M CB -0.854 31.828 32.600 0.137 0.000 1.365 247 M HN 0.085 nan 8.290 nan 0.000 0.411 248 I N 0.014 120.715 120.570 0.218 0.000 2.179 248 I HA -0.251 3.917 4.170 -0.003 0.000 0.242 248 I C 2.589 178.904 176.117 0.330 0.000 1.088 248 I CA 1.200 62.677 61.300 0.295 0.000 1.357 248 I CB -0.567 37.466 38.000 0.055 0.000 1.051 248 I HN 0.204 nan 8.210 nan 0.000 0.409 249 A N 0.698 123.624 122.820 0.176 0.000 1.877 249 A HA -0.190 4.128 4.320 -0.003 0.000 0.216 249 A C 2.179 179.852 177.584 0.148 0.000 1.186 249 A CA 1.406 53.526 52.037 0.137 0.000 0.620 249 A CB -0.785 18.243 19.000 0.048 0.000 0.822 249 A HN 0.294 nan 8.150 nan 0.000 0.443 250 L N 0.014 121.301 121.223 0.107 0.000 2.079 250 L HA -0.116 4.222 4.340 -0.003 0.000 0.210 250 L C 2.640 179.602 176.870 0.153 0.000 1.081 250 L CA 1.842 56.700 54.840 0.030 0.000 0.752 250 L CB -1.679 40.289 42.059 -0.152 0.000 0.896 250 L HN 0.427 nan 8.230 nan 0.000 0.433 251 G N -1.393 107.585 108.800 0.297 0.000 2.421 251 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.216 251 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.216 251 G C 1.688 176.804 174.900 0.361 0.000 1.171 251 G CA 1.005 46.293 45.100 0.313 0.000 0.775 251 G HN 0.289 nan 8.290 nan 0.000 0.543 252 V N 1.553 121.769 119.914 0.503 0.000 2.343 252 V HA -0.115 4.003 4.120 -0.003 0.000 0.247 252 V C 3.317 179.539 176.094 0.213 0.000 1.051 252 V CA 1.999 64.554 62.300 0.426 0.000 1.036 252 V CB -0.865 31.162 31.823 0.339 0.000 0.654 252 V HN 0.474 nan 8.190 nan 0.000 0.451 253 A N -0.256 122.648 122.820 0.140 0.000 1.902 253 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 253 A C 2.400 179.988 177.584 0.007 0.000 1.181 253 A CA 2.435 54.509 52.037 0.062 0.000 0.623 253 A CB -0.961 18.070 19.000 0.051 0.000 0.818 253 A HN 0.495 nan 8.150 nan 0.000 0.443 254 T N 0.454 115.009 114.554 0.002 0.000 2.746 254 T HA -0.085 4.263 4.350 -0.003 0.000 0.267 254 T C 1.782 176.337 174.700 -0.242 0.000 1.039 254 T CA 1.452 63.444 62.100 -0.180 0.000 1.142 254 T CB -0.361 68.321 68.868 -0.310 0.000 0.866 254 T HN 0.362 nan 8.240 nan 0.000 0.444 255 L N 0.594 121.758 121.223 -0.098 0.000 2.093 255 L HA -0.052 4.287 4.340 -0.003 0.000 0.208 255 L C 2.944 179.747 176.870 -0.113 0.000 1.085 255 L CA 1.053 55.819 54.840 -0.124 0.000 0.755 255 L CB -0.538 41.407 42.059 -0.190 0.000 0.904 255 L HN 0.245 nan 8.230 nan 0.000 0.435 256 A N -0.850 121.931 122.820 -0.066 0.000 1.969 256 A HA -0.229 4.089 4.320 -0.003 0.000 0.218 256 A C 2.178 179.691 177.584 -0.117 0.000 1.169 256 A CA 1.285 53.291 52.037 -0.051 0.000 0.635 256 A CB -0.325 18.673 19.000 -0.003 0.000 0.810 256 A HN 0.340 nan 8.150 nan 0.000 0.445 257 Q N -0.476 119.182 119.800 -0.237 0.000 2.224 257 Q HA -0.070 4.268 4.340 -0.003 0.000 0.203 257 Q C -0.152 175.525 176.000 -0.540 0.000 0.970 257 Q CA 1.040 56.590 55.803 -0.422 0.000 0.865 257 Q CB 0.079 28.444 28.738 -0.623 0.000 0.922 257 Q HN 0.741 nan 8.270 nan 0.000 0.445 258 H N -1.501 117.529 119.070 -0.067 0.000 2.423 258 H HA 0.228 4.782 4.556 -0.003 0.000 0.237 258 H C -2.040 173.257 175.328 -0.051 0.000 1.391 258 H CA -2.310 53.708 56.048 -0.050 0.000 1.453 258 H CB 1.008 30.736 29.762 -0.056 0.000 1.484 258 H HN 0.099 nan 8.280 nan 0.000 0.505 259 P HA -0.226 nan 4.420 nan 0.000 0.217 259 P C 1.541 178.841 177.300 -0.001 0.000 1.158 259 P CA 1.513 64.612 63.100 -0.002 0.000 0.887 259 P CB 0.542 32.245 31.700 0.004 0.000 0.792 260 D N -1.001 119.415 120.400 0.027 0.000 2.149 260 D HA -0.188 4.450 4.640 -0.003 0.000 0.198 260 D C 1.974 178.279 176.300 0.010 0.000 0.990 260 D CA 1.323 55.333 54.000 0.017 0.000 0.839 260 D CB -0.403 40.411 40.800 0.025 0.000 0.948 260 D HN 0.219 nan 8.370 nan 0.000 0.460 261 Q N -0.899 118.922 119.800 0.035 0.000 2.172 261 Q HA -0.046 4.293 4.340 -0.003 0.000 0.200 261 Q C 2.003 177.968 176.000 -0.058 0.000 0.964 261 Q CA 0.399 56.223 55.803 0.036 0.000 0.855 261 Q CB 0.014 28.835 28.738 0.138 0.000 0.918 261 Q HN 0.285 nan 8.270 nan 0.000 0.444 262 L N 0.628 121.782 121.223 -0.114 0.000 2.093 262 L HA -0.046 4.293 4.340 -0.003 0.000 0.208 262 L C 2.083 178.829 176.870 -0.207 0.000 1.085 262 L CA 1.874 56.554 54.840 -0.266 0.000 0.755 262 L CB -0.768 41.122 42.059 -0.280 0.000 0.904 262 L HN 0.084 nan 8.230 nan 0.000 0.435 263 A N -1.004 121.751 122.820 -0.107 0.000 1.902 263 A HA -0.242 4.076 4.320 -0.003 0.000 0.217 263 A C 2.176 179.727 177.584 -0.056 0.000 1.181 263 A CA 1.781 53.778 52.037 -0.067 0.000 0.623 263 A CB -0.514 18.466 19.000 -0.032 0.000 0.818 263 A HN 0.657 nan 8.150 nan 0.000 0.443 264 Q N -1.199 118.574 119.800 -0.045 0.000 2.079 264 Q HA -0.131 4.208 4.340 -0.003 0.000 0.200 264 Q C 2.094 178.074 176.000 -0.034 0.000 0.974 264 Q CA 1.365 57.155 55.803 -0.022 0.000 0.840 264 Q CB -0.321 28.419 28.738 0.004 0.000 0.898 264 Q HN 0.554 nan 8.270 nan 0.000 0.430 265 L N 1.357 122.529 121.223 -0.084 0.000 2.046 265 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 265 L C 1.944 178.775 176.870 -0.065 0.000 1.077 265 L CA 1.826 56.606 54.840 -0.100 0.000 0.747 265 L CB -0.244 41.661 42.059 -0.255 0.000 0.896 265 L HN 0.010 nan 8.230 nan 0.000 0.432 266 K N -0.772 119.572 120.400 -0.095 0.000 2.057 266 K HA -0.119 4.199 4.320 -0.003 0.000 0.207 266 K C 1.993 178.592 176.600 -0.001 0.000 1.049 266 K CA 1.387 57.656 56.287 -0.029 0.000 0.931 266 K CB -0.358 32.120 32.500 -0.037 0.000 0.714 266 K HN 0.462 nan 8.250 nan 0.000 0.440 267 A N 1.146 123.960 122.820 -0.009 0.000 2.067 267 A HA -0.099 4.219 4.320 -0.003 0.000 0.219 267 A C 0.798 178.390 177.584 0.013 0.000 1.158 267 A CA 1.041 53.080 52.037 0.004 0.000 0.661 267 A CB -0.062 18.939 19.000 0.001 0.000 0.801 267 A HN 0.272 nan 8.150 nan 0.000 0.452 268 N N -1.530 117.179 118.700 0.015 0.000 2.685 268 N HA 0.281 5.020 4.740 -0.003 0.000 0.252 268 N C -2.861 172.672 175.510 0.039 0.000 1.261 268 N CA -1.635 51.431 53.050 0.028 0.000 0.768 268 N CB 1.190 39.696 38.487 0.031 0.000 1.304 268 N HN -0.186 nan 8.380 nan 0.000 0.536 269 P HA 0.011 nan 4.420 nan 0.000 0.228 269 P C 0.798 178.147 177.300 0.081 0.000 1.151 269 P CA 0.733 63.874 63.100 0.067 0.000 0.770 269 P CB 0.406 32.144 31.700 0.064 0.000 0.786 270 S N -0.920 114.821 115.700 0.068 0.000 2.515 270 S HA 0.046 4.514 4.470 -0.003 0.000 0.231 270 S C 1.408 176.063 174.600 0.092 0.000 0.987 270 S CA 0.589 58.833 58.200 0.073 0.000 0.936 270 S CB -0.766 62.468 63.200 0.056 0.000 0.766 270 S HN 0.198 nan 8.310 nan 0.000 0.528 271 L N 0.616 121.898 121.223 0.099 0.000 2.599 271 L HA 0.133 4.472 4.340 -0.003 0.000 0.230 271 L C 2.417 179.399 176.870 0.187 0.000 1.141 271 L CA 0.239 55.155 54.840 0.126 0.000 0.877 271 L CB -0.526 41.598 42.059 0.109 0.000 1.009 271 L HN 0.271 nan 8.230 nan 0.000 0.447 272 A N 1.454 124.388 122.820 0.190 0.000 1.892 272 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 272 A C -0.096 177.672 177.584 0.306 0.000 1.188 272 A CA 1.778 53.985 52.037 0.283 0.000 0.631 272 A CB -1.699 17.460 19.000 0.264 0.000 0.822 272 A HN 0.268 nan 8.150 nan 0.000 0.447 273 P HA -0.245 nan 4.420 nan 0.000 0.215 273 P C 1.645 179.025 177.300 0.134 0.000 1.157 273 P CA 1.865 65.057 63.100 0.152 0.000 0.874 273 P CB -0.259 31.499 31.700 0.097 0.000 0.790 274 Q N -1.656 118.237 119.800 0.156 0.000 2.172 274 Q HA -0.157 4.181 4.340 -0.003 0.000 0.200 274 Q C 2.091 178.218 176.000 0.210 0.000 0.964 274 Q CA 1.040 56.943 55.803 0.167 0.000 0.855 274 Q CB -1.315 27.546 28.738 0.205 0.000 0.918 274 Q HN 0.196 nan 8.270 nan 0.000 0.444 275 F N 2.021 122.046 119.950 0.125 0.000 2.134 275 F HA -0.131 4.394 4.527 -0.003 0.000 0.299 275 F C 1.920 177.809 175.800 0.147 0.000 1.097 275 F CA 1.117 59.198 58.000 0.136 0.000 1.264 275 F CB -0.163 38.899 39.000 0.103 0.000 1.001 275 F HN -0.119 nan 8.300 nan 0.000 0.479 276 V N 0.632 120.601 119.914 0.093 0.000 2.427 276 V HA -0.223 3.895 4.120 -0.003 0.000 0.248 276 V C 2.453 178.544 176.094 -0.005 0.000 1.051 276 V CA 2.001 64.324 62.300 0.038 0.000 1.048 276 V CB -0.610 31.352 31.823 0.232 0.000 0.666 276 V HN 0.294 nan 8.190 nan 0.000 0.456 277 E N 0.009 120.200 120.200 -0.015 0.000 2.077 277 E HA -0.246 4.102 4.350 -0.003 0.000 0.193 277 E C 2.236 178.848 176.600 0.020 0.000 0.989 277 E CA 1.499 57.826 56.400 -0.121 0.000 0.800 277 E CB -0.146 29.304 29.700 -0.417 0.000 0.746 277 E HN 0.658 nan 8.360 nan 0.000 0.452 278 E N 0.868 121.128 120.200 0.101 0.000 2.106 278 E HA -0.131 4.217 4.350 -0.003 0.000 0.192 278 E C 2.047 178.550 176.600 -0.162 0.000 0.984 278 E CA 0.436 56.808 56.400 -0.047 0.000 0.806 278 E CB -0.281 29.099 29.700 -0.533 0.000 0.750 278 E HN 0.135 nan 8.360 nan 0.000 0.458 279 L N -0.185 120.960 121.223 -0.130 0.000 2.056 279 L HA -0.118 4.220 4.340 -0.003 0.000 0.207 279 L C 2.060 179.009 176.870 0.133 0.000 1.078 279 L CA 1.662 56.549 54.840 0.078 0.000 0.749 279 L CB -0.565 41.360 42.059 -0.225 0.000 0.901 279 L HN 0.268 nan 8.230 nan 0.000 0.433 280 C N -0.460 118.884 119.300 0.074 0.000 2.437 280 C HA -0.040 4.418 4.460 -0.003 0.000 0.283 280 C C 2.841 177.851 174.990 0.033 0.000 1.424 280 C CA 0.845 59.894 59.018 0.052 0.000 1.782 280 C CB -1.250 26.560 27.740 0.117 0.000 1.833 280 C HN 0.567 nan 8.230 nan 0.000 0.532 281 R N -0.703 119.832 120.500 0.058 0.000 2.064 281 R HA -0.047 4.292 4.340 -0.003 0.000 0.221 281 R C 2.281 178.574 176.300 -0.012 0.000 1.136 281 R CA 0.952 57.051 56.100 -0.001 0.000 0.980 281 R CB -0.648 29.636 30.300 -0.027 0.000 0.876 281 R HN 0.506 nan 8.270 nan 0.000 0.437 282 Y N 0.757 120.989 120.300 -0.113 0.000 2.181 282 Y HA -0.141 4.407 4.550 -0.003 0.000 0.288 282 Y C 0.449 176.255 175.900 -0.156 0.000 1.146 282 Y CA 1.490 59.508 58.100 -0.137 0.000 1.164 282 Y CB 0.191 38.615 38.460 -0.060 0.000 0.982 282 Y HN 0.130 nan 8.280 nan 0.000 0.515 283 H N 0.497 119.702 119.070 0.226 0.000 2.643 283 H HA 0.263 4.817 4.556 -0.003 0.000 0.259 283 H C -0.520 174.827 175.328 0.031 0.000 1.298 283 H CA -0.360 55.760 56.048 0.120 0.000 1.301 283 H CB 0.346 30.225 29.762 0.195 0.000 1.422 283 H HN 0.007 nan 8.280 nan 0.000 0.521 284 T N 2.866 117.477 114.554 0.095 0.000 3.455 284 T HA 0.152 4.500 4.350 -0.003 0.000 0.286 284 T C 1.503 176.218 174.700 0.025 0.000 1.157 284 T CA -0.131 61.980 62.100 0.018 0.000 1.090 284 T CB 0.081 68.948 68.868 -0.001 0.000 1.112 284 T HN 0.590 nan 8.240 nan 0.000 0.779 285 A N 2.340 125.165 122.820 0.008 0.000 2.216 285 A HA 0.116 4.434 4.320 -0.003 0.000 0.214 285 A C 1.564 179.135 177.584 -0.021 0.000 1.160 285 A CA 0.365 52.403 52.037 0.001 0.000 0.725 285 A CB 0.142 19.140 19.000 -0.004 0.000 0.784 285 A HN 0.558 nan 8.150 nan 0.000 0.472 286 S N -0.904 114.770 115.700 -0.044 0.000 2.395 286 S HA 0.568 5.036 4.470 -0.003 0.000 0.207 286 S C 0.178 174.767 174.600 -0.019 0.000 1.454 286 S CA 0.112 58.290 58.200 -0.036 0.000 1.211 286 S CB 0.568 63.732 63.200 -0.059 0.000 1.093 286 S HN 0.670 nan 8.310 nan 0.000 0.472 287 A N 4.141 126.968 122.820 0.012 0.000 2.470 287 A HA 0.484 4.802 4.320 -0.003 0.000 0.251 287 A C 0.594 178.215 177.584 0.061 0.000 1.245 287 A CA -0.099 51.959 52.037 0.034 0.000 0.932 287 A CB -0.014 19.029 19.000 0.071 0.000 1.037 287 A HN 0.715 nan 8.150 nan 0.000 0.522 288 L N -1.357 119.897 121.223 0.051 0.000 3.168 288 L HA 0.346 4.684 4.340 -0.003 0.000 0.277 288 L C 1.619 178.518 176.870 0.048 0.000 1.245 288 L CA 0.462 55.346 54.840 0.073 0.000 1.035 288 L CB 0.701 42.800 42.059 0.066 0.000 1.399 288 L HN 0.275 nan 8.230 nan 0.000 0.580 289 A N -0.051 122.787 122.820 0.030 0.000 2.169 289 A HA 0.336 4.654 4.320 -0.003 0.000 0.210 289 A C 1.110 178.703 177.584 0.016 0.000 1.168 289 A CA 0.116 52.170 52.037 0.028 0.000 0.813 289 A CB 0.026 19.039 19.000 0.022 0.000 0.861 289 A HN 0.312 nan 8.150 nan 0.000 0.481 290 I N 1.695 122.267 120.570 0.003 0.000 2.227 290 I HA 0.142 4.310 4.170 -0.003 0.000 0.297 290 I C -0.480 175.611 176.117 -0.043 0.000 1.173 290 I CA 0.215 61.506 61.300 -0.015 0.000 1.356 290 I CB -0.171 37.823 38.000 -0.010 0.000 1.485 290 I HN 0.117 nan 8.210 nan 0.000 0.604 291 K N 5.917 126.287 120.400 -0.050 0.000 2.318 291 K HA 0.742 5.060 4.320 -0.003 0.000 0.249 291 K C -0.440 176.091 176.600 -0.114 0.000 0.942 291 K CA -1.041 55.161 56.287 -0.143 0.000 0.808 291 K CB 2.684 35.039 32.500 -0.243 0.000 1.189 291 K HN 0.311 nan 8.250 nan 0.000 0.428 292 R N 0.399 120.785 120.500 -0.190 0.000 2.781 292 R HA 0.500 4.839 4.340 -0.003 0.000 0.268 292 R C -0.995 175.259 176.300 -0.076 0.000 1.047 292 R CA -0.870 55.202 56.100 -0.046 0.000 0.925 292 R CB 1.943 32.234 30.300 -0.015 0.000 1.246 292 R HN 0.607 nan 8.270 nan 0.000 0.456 293 T N 0.404 114.997 114.554 0.066 0.000 2.912 293 T HA 0.537 4.885 4.350 -0.003 0.000 0.299 293 T C -0.806 173.937 174.700 0.071 0.000 1.052 293 T CA -0.606 61.542 62.100 0.080 0.000 0.996 293 T CB 2.039 71.009 68.868 0.170 0.000 1.070 293 T HN 0.649 nan 8.240 nan 0.000 0.465 294 A N 2.328 125.187 122.820 0.064 0.000 2.409 294 A HA 0.385 4.703 4.320 -0.003 0.000 0.267 294 A C 1.123 178.738 177.584 0.051 0.000 1.127 294 A CA -0.210 51.857 52.037 0.050 0.000 0.795 294 A CB 0.250 19.278 19.000 0.046 0.000 1.061 294 A HN 0.925 nan 8.150 nan 0.000 0.502 295 K N 0.595 121.020 120.400 0.041 0.000 2.167 295 K HA -0.016 4.302 4.320 -0.003 0.000 0.203 295 K C 0.529 177.149 176.600 0.033 0.000 1.052 295 K CA 1.636 57.946 56.287 0.038 0.000 0.956 295 K CB 0.134 32.653 32.500 0.030 0.000 0.735 295 K HN 0.945 nan 8.250 nan 0.000 0.451 296 E N -0.433 119.785 120.200 0.030 0.000 2.449 296 E HA 0.209 4.557 4.350 -0.003 0.000 0.278 296 E C -1.510 175.105 176.600 0.024 0.000 0.992 296 E CA -1.048 55.368 56.400 0.026 0.000 0.807 296 E CB 0.698 30.412 29.700 0.023 0.000 1.350 296 E HN -0.228 nan 8.360 nan 0.000 0.462 297 D N 0.438 120.849 120.400 0.018 0.000 2.525 297 D HA 0.247 4.886 4.640 -0.003 0.000 0.235 297 D C -0.935 175.368 176.300 0.005 0.000 1.137 297 D CA 0.324 54.328 54.000 0.005 0.000 0.868 297 D CB 1.327 42.126 40.800 -0.001 0.000 1.180 297 D HN 0.268 nan 8.370 nan 0.000 0.465 298 V N 3.601 123.506 119.914 -0.015 0.000 2.777 298 V HA 0.340 4.458 4.120 -0.003 0.000 0.306 298 V C -1.021 175.029 176.094 -0.072 0.000 1.112 298 V CA -0.735 61.572 62.300 0.011 0.000 0.917 298 V CB 1.720 33.598 31.823 0.091 0.000 1.018 298 V HN 0.463 nan 8.190 nan 0.000 0.426 299 M N 7.254 126.798 119.600 -0.093 0.000 2.188 299 M HA 0.581 5.059 4.480 -0.003 0.000 0.357 299 M C -0.823 175.295 176.300 -0.304 0.000 1.204 299 M CA 0.057 55.244 55.300 -0.189 0.000 1.095 299 M CB 1.207 33.713 32.600 -0.156 0.000 1.604 299 M HN 0.446 nan 8.290 nan 0.000 0.464 300 I N 3.176 123.544 120.570 -0.337 0.000 2.476 300 I HA 0.496 4.664 4.170 -0.003 0.000 0.281 300 I C 0.657 176.592 176.117 -0.303 0.000 1.040 300 I CA -0.447 60.618 61.300 -0.392 0.000 1.094 300 I CB 1.253 39.078 38.000 -0.293 0.000 1.219 300 I HN 0.982 nan 8.210 nan 0.000 0.450 301 G N 6.023 114.657 108.800 -0.278 0.000 2.556 301 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.283 301 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.283 301 G C 0.377 175.180 174.900 -0.163 0.000 1.177 301 G CA 0.621 45.609 45.100 -0.186 0.000 0.978 301 G HN 0.831 nan 8.290 nan 0.000 0.554 302 D N 0.978 121.303 120.400 -0.126 0.000 2.342 302 D HA 0.232 4.870 4.640 -0.003 0.000 0.221 302 D C 0.593 176.818 176.300 -0.124 0.000 1.101 302 D CA 0.487 54.426 54.000 -0.102 0.000 0.837 302 D CB 0.202 40.967 40.800 -0.058 0.000 0.938 302 D HN 0.366 nan 8.370 nan 0.000 0.508 303 K N 0.446 120.722 120.400 -0.208 0.000 2.208 303 K HA 0.472 4.790 4.320 -0.003 0.000 0.247 303 K C -0.747 175.628 176.600 -0.374 0.000 0.953 303 K CA -1.128 54.968 56.287 -0.319 0.000 0.837 303 K CB 2.488 34.647 32.500 -0.567 0.000 1.131 303 K HN 0.073 nan 8.250 nan 0.000 0.431 304 L N 1.589 122.598 121.223 -0.357 0.000 2.298 304 L HA 0.327 4.665 4.340 -0.003 0.000 0.284 304 L C -1.181 175.462 176.870 -0.378 0.000 1.013 304 L CA -0.593 54.080 54.840 -0.278 0.000 0.824 304 L CB 1.494 43.477 42.059 -0.127 0.000 1.221 304 L HN 0.254 nan 8.230 nan 0.000 0.418 305 V N 6.253 125.918 119.914 -0.416 0.000 2.368 305 V HA 0.449 4.567 4.120 -0.003 0.000 0.266 305 V C 0.635 176.680 176.094 -0.082 0.000 1.045 305 V CA -0.500 61.572 62.300 -0.381 0.000 0.899 305 V CB 0.670 32.234 31.823 -0.432 0.000 1.006 305 V HN 0.732 nan 8.190 nan 0.000 0.470 306 R N 3.036 123.562 120.500 0.044 0.000 2.582 306 R HA 0.598 4.936 4.340 -0.003 0.000 0.271 306 R C 0.596 176.937 176.300 0.067 0.000 1.078 306 R CA -0.210 55.925 56.100 0.057 0.000 1.127 306 R CB 0.632 30.982 30.300 0.083 0.000 1.038 306 R HN 0.837 nan 8.270 nan 0.000 0.500 307 A N 2.410 125.259 122.820 0.049 0.000 2.587 307 A HA -0.067 4.251 4.320 -0.003 0.000 0.233 307 A C 0.286 177.907 177.584 0.063 0.000 1.049 307 A CA 0.200 52.267 52.037 0.050 0.000 0.754 307 A CB -0.066 18.958 19.000 0.039 0.000 0.977 307 A HN 0.999 nan 8.150 nan 0.000 0.509 308 N N -0.362 118.378 118.700 0.066 0.000 2.878 308 N HA -0.133 4.605 4.740 -0.003 0.000 0.247 308 N C -0.353 175.206 175.510 0.082 0.000 1.021 308 N CA 1.608 54.701 53.050 0.071 0.000 0.873 308 N CB -1.133 37.389 38.487 0.058 0.000 1.128 308 N HN 0.905 nan 8.380 nan 0.000 0.571 309 E N 0.322 120.585 120.200 0.106 0.000 2.204 309 E HA 0.531 4.879 4.350 -0.003 0.000 0.276 309 E C 0.791 177.467 176.600 0.127 0.000 0.974 309 E CA -0.454 56.031 56.400 0.141 0.000 0.815 309 E CB 1.215 31.078 29.700 0.272 0.000 1.119 309 E HN 0.259 nan 8.360 nan 0.000 0.393 310 G N 2.171 111.014 108.800 0.072 0.000 2.507 310 G HA2 0.533 4.492 3.960 -0.003 0.000 0.271 310 G HA3 0.533 4.492 3.960 -0.003 0.000 0.271 310 G C -0.393 174.530 174.900 0.040 0.000 1.189 310 G CA -0.339 44.754 45.100 -0.011 0.000 0.859 310 G HN 0.407 nan 8.290 nan 0.000 0.542 311 I N 0.306 120.848 120.570 -0.045 0.000 2.619 311 I HA 0.363 4.531 4.170 -0.003 0.000 0.292 311 I C -0.813 175.237 176.117 -0.112 0.000 1.100 311 I CA -0.578 60.718 61.300 -0.006 0.000 1.043 311 I CB 2.539 40.555 38.000 0.027 0.000 1.239 311 I HN 0.208 nan 8.210 nan 0.000 0.420 312 I N 4.936 125.431 120.570 -0.124 0.000 2.410 312 I HA 0.548 4.716 4.170 -0.003 0.000 0.286 312 I C -0.080 175.954 176.117 -0.138 0.000 1.009 312 I CA -0.471 60.729 61.300 -0.166 0.000 1.111 312 I CB 1.933 39.764 38.000 -0.282 0.000 1.262 312 I HN 0.615 nan 8.210 nan 0.000 0.443 313 A N 4.368 127.131 122.820 -0.096 0.000 2.256 313 A HA 0.491 4.810 4.320 -0.003 0.000 0.317 313 A C -0.003 177.517 177.584 -0.106 0.000 1.318 313 A CA -0.395 51.588 52.037 -0.090 0.000 0.894 313 A CB 0.957 19.922 19.000 -0.058 0.000 1.165 313 A HN 0.607 nan 8.150 nan 0.000 0.525 314 S N 2.547 118.144 115.700 -0.171 0.000 2.416 314 S HA 0.064 4.532 4.470 -0.003 0.000 0.302 314 S C 1.313 175.793 174.600 -0.201 0.000 1.120 314 S CA -0.433 57.632 58.200 -0.225 0.000 1.067 314 S CB -0.228 62.641 63.200 -0.552 0.000 1.057 314 S HN 0.779 nan 8.310 nan 0.000 0.518 315 N N 4.859 123.493 118.700 -0.110 0.000 2.459 315 N HA -0.171 4.567 4.740 -0.003 0.000 0.181 315 N C 1.437 176.910 175.510 -0.060 0.000 1.046 315 N CA 0.674 53.680 53.050 -0.073 0.000 0.904 315 N CB -0.325 38.144 38.487 -0.030 0.000 0.964 315 N HN 0.807 nan 8.380 nan 0.000 0.444 316 Q N 0.632 120.378 119.800 -0.090 0.000 2.049 316 Q HA -0.056 4.282 4.340 -0.003 0.000 0.198 316 Q C 1.994 177.941 176.000 -0.088 0.000 0.971 316 Q CA 1.430 57.202 55.803 -0.051 0.000 0.833 316 Q CB -0.111 28.646 28.738 0.031 0.000 0.896 316 Q HN 0.333 nan 8.270 nan 0.000 0.434 317 S N -0.291 115.234 115.700 -0.293 0.000 2.368 317 S HA -0.119 4.349 4.470 -0.003 0.000 0.224 317 S C 1.998 176.563 174.600 -0.059 0.000 1.029 317 S CA 1.180 59.221 58.200 -0.265 0.000 0.988 317 S CB -0.438 62.380 63.200 -0.636 0.000 0.838 317 S HN 0.551 nan 8.310 nan 0.000 0.462 318 A N 1.865 124.657 122.820 -0.047 0.000 1.978 318 A HA -0.100 4.218 4.320 -0.003 0.000 0.220 318 A C 1.911 179.674 177.584 0.298 0.000 1.170 318 A CA 1.792 53.892 52.037 0.105 0.000 0.636 318 A CB -0.823 18.182 19.000 0.009 0.000 0.810 318 A HN 0.610 nan 8.150 nan 0.000 0.448 319 N N -0.608 118.205 118.700 0.188 0.000 2.550 319 N HA -0.023 4.715 4.740 -0.003 0.000 0.186 319 N C 0.926 176.490 175.510 0.089 0.000 1.110 319 N CA 0.492 53.635 53.050 0.155 0.000 0.912 319 N CB -0.001 38.488 38.487 0.003 0.000 0.968 319 N HN 0.319 nan 8.380 nan 0.000 0.448 320 R N 0.093 120.667 120.500 0.123 0.000 2.543 320 R HA 0.125 4.463 4.340 -0.003 0.000 0.323 320 R C -0.460 175.926 176.300 0.143 0.000 1.002 320 R CA -0.281 55.875 56.100 0.093 0.000 1.106 320 R CB -0.055 30.267 30.300 0.037 0.000 1.280 320 R HN 0.054 nan 8.270 nan 0.000 0.549 321 D N 3.101 123.624 120.400 0.205 0.000 2.349 321 D HA -0.056 4.583 4.640 -0.003 0.000 0.266 321 D C 1.329 177.671 176.300 0.071 0.000 1.293 321 D CA 0.191 54.260 54.000 0.115 0.000 0.926 321 D CB 0.951 41.807 40.800 0.095 0.000 1.090 321 D HN 0.169 nan 8.370 nan 0.000 0.502 322 E N 3.219 123.445 120.200 0.042 0.000 2.331 322 E HA -0.250 4.098 4.350 -0.003 0.000 0.199 322 E C 1.092 177.667 176.600 -0.041 0.000 1.008 322 E CA 0.886 57.294 56.400 0.013 0.000 0.843 322 E CB -0.121 29.586 29.700 0.011 0.000 0.761 322 E HN 0.679 nan 8.360 nan 0.000 0.507 323 E N 0.488 120.649 120.200 -0.065 0.000 2.358 323 E HA -0.027 4.321 4.350 -0.003 0.000 0.195 323 E C 1.516 177.999 176.600 -0.194 0.000 1.010 323 E CA 0.446 56.785 56.400 -0.102 0.000 0.856 323 E CB 0.468 30.120 29.700 -0.080 0.000 0.795 323 E HN 0.173 nan 8.360 nan 0.000 0.504 324 V N -0.193 119.536 119.914 -0.308 0.000 2.911 324 V HA 0.097 4.215 4.120 -0.003 0.000 0.237 324 V C -0.041 175.633 176.094 -0.702 0.000 1.156 324 V CA 0.421 62.345 62.300 -0.626 0.000 1.180 324 V CB 0.283 31.467 31.823 -1.066 0.000 0.932 324 V HN 0.058 nan 8.190 nan 0.000 0.483 325 F N 1.350 121.222 119.950 -0.130 0.000 2.375 325 F HA 0.471 4.996 4.527 -0.003 0.000 0.361 325 F C 0.322 176.041 175.800 -0.134 0.000 1.117 325 F CA -1.182 56.728 58.000 -0.151 0.000 1.037 325 F CB 0.665 39.574 39.000 -0.152 0.000 1.192 325 F HN 0.004 nan 8.300 nan 0.000 0.452 326 E N 2.953 123.153 120.200 -0.000 0.000 2.414 326 E HA 0.005 4.353 4.350 -0.003 0.000 0.263 326 E C -0.160 176.421 176.600 -0.031 0.000 1.000 326 E CA 0.067 56.448 56.400 -0.031 0.000 0.914 326 E CB 0.096 29.761 29.700 -0.058 0.000 0.948 326 E HN 0.760 nan 8.360 nan 0.000 0.444 327 N N 3.783 122.470 118.700 -0.021 0.000 2.667 327 N HA -0.157 4.581 4.740 -0.003 0.000 0.263 327 N C -2.137 173.367 175.510 -0.011 0.000 1.038 327 N CA 0.235 53.273 53.050 -0.019 0.000 0.749 327 N CB -0.345 38.116 38.487 -0.042 0.000 0.892 327 N HN 0.535 nan 8.380 nan 0.000 0.546 328 P HA -0.153 nan 4.420 nan 0.000 0.220 328 P C 0.197 177.516 177.300 0.032 0.000 1.148 328 P CA 1.265 64.385 63.100 0.032 0.000 0.803 328 P CB 0.235 31.980 31.700 0.075 0.000 0.782 329 D N -0.484 119.948 120.400 0.052 0.000 2.328 329 D HA 0.015 4.653 4.640 -0.003 0.000 0.221 329 D C 0.638 177.084 176.300 0.244 0.000 1.072 329 D CA 0.355 54.417 54.000 0.103 0.000 0.850 329 D CB 0.087 40.924 40.800 0.061 0.000 0.922 329 D HN 0.387 nan 8.370 nan 0.000 0.516 330 E N 0.738 121.022 120.200 0.140 0.000 2.134 330 E HA 0.110 4.458 4.350 -0.003 0.000 0.278 330 E C -0.994 175.586 176.600 -0.034 0.000 0.959 330 E CA -0.652 55.781 56.400 0.056 0.000 0.783 330 E CB 0.741 30.421 29.700 -0.034 0.000 1.095 330 E HN -0.173 nan 8.360 nan 0.000 0.399 331 F N 5.409 125.148 119.950 -0.350 0.000 2.444 331 F HA 0.288 4.813 4.527 -0.003 0.000 0.360 331 F C -0.527 175.036 175.800 -0.394 0.000 1.106 331 F CA -0.293 57.358 58.000 -0.581 0.000 1.170 331 F CB 0.503 38.940 39.000 -0.939 0.000 1.113 331 F HN 0.403 nan 8.300 nan 0.000 0.521 332 N N 6.765 125.081 118.700 -0.641 0.000 2.558 332 N HA 0.139 4.877 4.740 -0.003 0.000 0.285 332 N C 0.287 175.570 175.510 -0.380 0.000 1.112 332 N CA -0.604 52.236 53.050 -0.350 0.000 0.857 332 N CB 1.056 39.385 38.487 -0.263 0.000 1.376 332 N HN 0.743 nan 8.380 nan 0.000 0.526 333 M N 0.792 120.305 119.600 -0.146 0.000 2.549 333 M HA 0.128 4.606 4.480 -0.003 0.000 0.260 333 M C -0.358 175.975 176.300 0.054 0.000 1.076 333 M CA 1.195 56.502 55.300 0.012 0.000 1.090 333 M CB 0.016 32.795 32.600 0.299 0.000 1.418 333 M HN 0.135 nan 8.290 nan 0.000 0.486 334 N N 1.930 120.625 118.700 -0.008 0.000 2.251 334 N HA 0.112 4.850 4.740 -0.003 0.000 0.217 334 N C -0.090 175.379 175.510 -0.069 0.000 1.124 334 N CA -0.050 53.004 53.050 0.007 0.000 0.843 334 N CB 0.074 38.565 38.487 0.006 0.000 1.024 334 N HN 0.503 nan 8.380 nan 0.000 0.501 335 R N 1.792 122.179 120.500 -0.189 0.000 2.640 335 R HA -0.014 4.325 4.340 -0.003 0.000 0.270 335 R C 0.119 176.183 176.300 -0.393 0.000 1.024 335 R CA 0.133 55.994 56.100 -0.398 0.000 1.085 335 R CB 0.612 30.460 30.300 -0.754 0.000 0.963 335 R HN -0.111 nan 8.270 nan 0.000 0.426 336 K N 4.965 125.181 120.400 -0.305 0.000 2.284 336 K HA 0.070 4.388 4.320 -0.003 0.000 0.287 336 K C -1.148 175.325 176.600 -0.211 0.000 1.081 336 K CA -0.449 55.750 56.287 -0.146 0.000 0.910 336 K CB 0.482 32.936 32.500 -0.076 0.000 1.088 336 K HN 0.435 nan 8.250 nan 0.000 0.478 337 W N 6.044 127.370 121.300 0.044 0.000 2.266 337 W HA 0.186 4.845 4.660 -0.003 0.000 0.317 337 W C -1.379 175.177 176.519 0.063 0.000 1.310 337 W CA -1.254 56.142 57.345 0.085 0.000 1.207 337 W CB 0.287 29.798 29.460 0.085 0.000 1.199 337 W HN 0.540 nan 8.180 nan 0.000 0.544 338 P HA 0.239 nan 4.420 nan 0.000 0.279 338 P C -1.973 175.401 177.300 0.123 0.000 1.282 338 P CA -0.980 62.173 63.100 0.087 0.000 0.788 338 P CB 0.472 32.112 31.700 -0.100 0.000 1.139 339 P HA 0.010 nan 4.420 nan 0.000 0.225 339 P C 0.110 177.455 177.300 0.074 0.000 1.156 339 P CA 0.986 64.125 63.100 0.064 0.000 0.787 339 P CB 0.107 31.826 31.700 0.033 0.000 0.802 340 Q N 0.840 120.639 119.800 -0.000 0.000 2.313 340 Q HA 0.146 4.484 4.340 -0.003 0.000 0.266 340 Q C -0.230 175.873 176.000 0.171 0.000 0.989 340 Q CA 0.201 56.000 55.803 -0.008 0.000 0.890 340 Q CB -0.196 28.323 28.738 -0.364 0.000 1.200 340 Q HN 0.039 nan 8.270 nan 0.000 0.396 341 D N 4.623 125.197 120.400 0.290 0.000 2.417 341 D HA 0.080 4.718 4.640 -0.003 0.000 0.250 341 D C -2.152 174.461 176.300 0.522 0.000 1.166 341 D CA -1.314 52.908 54.000 0.370 0.000 0.881 341 D CB 0.450 41.501 40.800 0.417 0.000 1.164 341 D HN 0.275 nan 8.370 nan 0.000 0.467 342 P HA 0.075 nan 4.420 nan 0.000 0.272 342 P C 0.038 177.545 177.300 0.346 0.000 1.223 342 P CA -0.171 63.231 63.100 0.502 0.000 0.784 342 P CB 0.804 32.657 31.700 0.256 0.000 0.923 343 L N 1.212 122.594 121.223 0.264 0.000 3.094 343 L HA 0.266 4.604 4.340 -0.003 0.000 0.254 343 L C 2.128 179.063 176.870 0.108 0.000 1.298 343 L CA -0.074 54.873 54.840 0.179 0.000 1.050 343 L CB -0.367 41.727 42.059 0.058 0.000 1.420 343 L HN 0.480 nan 8.230 nan 0.000 0.548 344 G N 0.163 109.010 108.800 0.078 0.000 2.448 344 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.219 344 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.219 344 G C 0.876 175.565 174.900 -0.352 0.000 1.127 344 G CA 0.668 45.675 45.100 -0.155 0.000 0.766 344 G HN 0.357 nan 8.290 nan 0.000 0.552 345 F N 0.953 120.937 119.950 0.056 0.000 2.708 345 F HA 0.467 4.992 4.527 -0.003 0.000 0.300 345 F C 1.467 177.305 175.800 0.064 0.000 1.118 345 F CA -0.063 57.961 58.000 0.040 0.000 1.307 345 F CB 0.458 39.460 39.000 0.003 0.000 0.986 345 F HN 0.366 nan 8.300 nan 0.000 0.522 346 G N 0.845 109.763 108.800 0.196 0.000 2.632 346 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.224 346 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.224 346 G C -1.179 173.911 174.900 0.317 0.000 1.341 346 G CA -0.545 44.673 45.100 0.196 0.000 0.880 346 G HN 0.163 nan 8.290 nan 0.000 0.566 347 F N -0.217 119.766 119.950 0.056 0.000 2.713 347 F HA 0.646 5.171 4.527 -0.002 0.000 0.311 347 F C 0.842 176.669 175.800 0.045 0.000 1.141 347 F CA 1.493 59.519 58.000 0.043 0.000 0.939 347 F CB 1.367 40.371 39.000 0.006 0.000 1.325 347 F HN 2.489 nan 8.300 nan 0.000 0.453 348 G N 3.187 111.703 108.800 -0.473 0.000 2.645 348 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.239 348 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.239 348 G C 0.232 175.060 174.900 -0.119 0.000 1.331 348 G CA 0.163 45.112 45.100 -0.251 0.000 0.890 348 G HN 0.707 nan 8.290 nan 0.000 0.572 349 D N -0.449 119.920 120.400 -0.052 0.000 2.133 349 D HA -0.110 4.528 4.640 -0.003 0.000 0.192 349 D C 1.882 178.183 176.300 0.002 0.000 1.001 349 D CA 1.866 55.849 54.000 -0.029 0.000 0.844 349 D CB -0.320 40.441 40.800 -0.065 0.000 0.944 349 D HN 0.575 nan 8.370 nan 0.000 0.447 350 H N 0.006 119.069 119.070 -0.011 0.000 2.556 350 H HA 0.072 4.627 4.556 -0.003 0.000 0.268 350 H C 0.663 176.044 175.328 0.088 0.000 0.996 350 H CA -0.104 55.974 56.048 0.050 0.000 1.157 350 H CB 0.174 29.911 29.762 -0.041 0.000 1.355 350 H HN 0.062 nan 8.280 nan 0.000 0.597 351 R N 1.128 121.704 120.500 0.127 0.000 2.500 351 R HA -0.097 4.241 4.340 -0.003 0.000 0.281 351 R C -0.000 176.355 176.300 0.092 0.000 0.953 351 R CA -0.036 56.123 56.100 0.099 0.000 1.108 351 R CB 0.079 30.384 30.300 0.008 0.000 0.901 351 R HN 0.253 nan 8.270 nan 0.000 0.410 352 C N 6.293 125.672 119.300 0.132 0.000 1.912 352 C HA -0.133 4.326 4.460 -0.003 0.000 0.414 352 C C 2.272 177.247 174.990 -0.026 0.000 1.545 352 C CA 0.195 59.277 59.018 0.106 0.000 1.468 352 C CB -1.594 26.303 27.740 0.262 0.000 2.697 352 C HN 0.944 nan 8.230 nan 0.000 0.597 353 I N 5.067 125.600 120.570 -0.062 0.000 2.454 353 I HA -0.100 4.068 4.170 -0.003 0.000 0.254 353 I C 1.980 177.913 176.117 -0.306 0.000 1.156 353 I CA 1.971 63.152 61.300 -0.199 0.000 1.433 353 I CB 0.110 37.934 38.000 -0.292 0.000 1.082 353 I HN 0.855 nan 8.210 nan 0.000 0.432 354 A N -0.242 122.411 122.820 -0.278 0.000 2.460 354 A HA 0.043 4.361 4.320 -0.003 0.000 0.258 354 A C 1.848 179.375 177.584 -0.094 0.000 1.300 354 A CA -0.006 51.956 52.037 -0.126 0.000 0.913 354 A CB -0.488 18.465 19.000 -0.078 0.000 1.031 354 A HN 0.552 nan 8.150 nan 0.000 0.512 355 E N 0.115 120.123 120.200 -0.320 0.000 2.070 355 E HA -0.287 4.062 4.350 -0.003 0.000 0.197 355 E C 1.418 177.629 176.600 -0.648 0.000 1.004 355 E CA 1.786 57.711 56.400 -0.793 0.000 0.805 355 E CB -0.221 28.892 29.700 -0.978 0.000 0.744 355 E HN 0.767 nan 8.360 nan 0.000 0.451 356 H N -0.100 118.860 119.070 -0.184 0.000 2.357 356 H HA -0.117 4.437 4.556 -0.003 0.000 0.301 356 H C 2.291 177.612 175.328 -0.012 0.000 1.082 356 H CA 1.338 57.329 56.048 -0.095 0.000 1.342 356 H CB -0.429 29.314 29.762 -0.030 0.000 1.389 356 H HN 0.254 nan 8.280 nan 0.000 0.511 357 L N 1.127 122.449 121.223 0.166 0.000 2.056 357 L HA -0.015 4.324 4.340 -0.003 0.000 0.207 357 L C 2.574 179.523 176.870 0.133 0.000 1.078 357 L CA 1.745 56.691 54.840 0.177 0.000 0.749 357 L CB -0.794 41.435 42.059 0.283 0.000 0.901 357 L HN 0.164 nan 8.230 nan 0.000 0.433 358 A N -0.351 122.537 122.820 0.114 0.000 1.883 358 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 358 A C 2.324 180.009 177.584 0.168 0.000 1.186 358 A CA 2.076 54.216 52.037 0.172 0.000 0.624 358 A CB -0.565 18.634 19.000 0.332 0.000 0.822 358 A HN 0.519 nan 8.150 nan 0.000 0.444 359 K N -0.469 119.976 120.400 0.076 0.000 2.097 359 K HA -0.037 4.281 4.320 -0.003 0.000 0.205 359 K C 2.299 178.974 176.600 0.125 0.000 1.050 359 K CA 1.046 57.396 56.287 0.105 0.000 0.938 359 K CB -0.317 32.183 32.500 -0.000 0.000 0.718 359 K HN 0.454 nan 8.250 nan 0.000 0.442 360 A N 1.831 124.713 122.820 0.103 0.000 1.930 360 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 360 A C 1.935 179.578 177.584 0.099 0.000 1.175 360 A CA 1.341 53.437 52.037 0.099 0.000 0.627 360 A CB -0.294 18.760 19.000 0.090 0.000 0.815 360 A HN 0.292 nan 8.150 nan 0.000 0.443 361 E N -0.149 120.110 120.200 0.098 0.000 2.047 361 E HA -0.139 4.209 4.350 -0.003 0.000 0.191 361 E C 1.985 178.637 176.600 0.087 0.000 0.987 361 E CA 1.173 57.611 56.400 0.064 0.000 0.799 361 E CB -0.294 29.437 29.700 0.052 0.000 0.752 361 E HN 0.614 nan 8.360 nan 0.000 0.449 362 L N 0.627 121.951 121.223 0.169 0.000 2.046 362 L HA -0.164 4.175 4.340 -0.003 0.000 0.208 362 L C 2.601 179.689 176.870 0.363 0.000 1.077 362 L CA 1.200 56.215 54.840 0.293 0.000 0.747 362 L CB -0.522 41.764 42.059 0.378 0.000 0.896 362 L HN 0.157 nan 8.230 nan 0.000 0.432 363 T N -1.334 113.389 114.554 0.281 0.000 2.788 363 T HA -0.158 4.190 4.350 -0.003 0.000 0.268 363 T C 1.883 176.705 174.700 0.203 0.000 1.044 363 T CA 1.792 64.054 62.100 0.271 0.000 1.139 363 T CB -0.175 68.806 68.868 0.188 0.000 0.867 363 T HN 0.343 nan 8.240 nan 0.000 0.454 364 T N 1.575 116.207 114.554 0.128 0.000 2.857 364 T HA -0.026 4.322 4.350 -0.003 0.000 0.266 364 T C 2.166 176.896 174.700 0.051 0.000 1.048 364 T CA 0.632 62.775 62.100 0.073 0.000 1.139 364 T CB -0.406 68.481 68.868 0.032 0.000 0.874 364 T HN 0.129 nan 8.240 nan 0.000 0.455 365 V N 0.791 120.714 119.914 0.016 0.000 2.261 365 V HA -0.106 4.012 4.120 -0.003 0.000 0.246 365 V C 1.874 177.850 176.094 -0.197 0.000 1.047 365 V CA 1.637 63.874 62.300 -0.104 0.000 1.015 365 V CB -0.599 31.045 31.823 -0.298 0.000 0.642 365 V HN 0.442 nan 8.190 nan 0.000 0.446 366 F N 0.446 120.523 119.950 0.212 0.000 2.811 366 F HA 0.047 4.573 4.527 -0.003 0.000 0.301 366 F C 2.193 178.080 175.800 0.145 0.000 1.151 366 F CA 0.828 58.950 58.000 0.204 0.000 1.412 366 F CB -0.395 38.756 39.000 0.252 0.000 1.113 366 F HN 0.266 nan 8.300 nan 0.000 0.579 367 S N -2.950 112.881 115.700 0.218 0.000 2.539 367 S HA 0.096 4.564 4.470 -0.003 0.000 0.221 367 S C 1.256 175.901 174.600 0.076 0.000 0.987 367 S CA 0.474 58.763 58.200 0.148 0.000 0.929 367 S CB -0.146 63.130 63.200 0.126 0.000 0.832 367 S HN 0.161 nan 8.310 nan 0.000 0.492 368 T N 1.531 116.105 114.554 0.033 0.000 3.075 368 T HA 0.268 4.616 4.350 -0.003 0.000 0.251 368 T C 1.340 175.943 174.700 -0.161 0.000 0.979 368 T CA 0.335 62.401 62.100 -0.056 0.000 1.033 368 T CB -0.437 68.391 68.868 -0.065 0.000 1.104 368 T HN 0.197 nan 8.240 nan 0.000 0.473 369 L N 1.364 122.453 121.223 -0.224 0.000 2.021 369 L HA -0.150 4.188 4.340 -0.003 0.000 0.215 369 L C 1.690 178.263 176.870 -0.495 0.000 1.074 369 L CA 2.070 56.623 54.840 -0.478 0.000 0.760 369 L CB -0.796 40.879 42.059 -0.640 0.000 0.889 369 L HN 0.353 nan 8.230 nan 0.000 0.433 370 Y N -1.767 118.491 120.300 -0.070 0.000 2.490 370 Y HA 0.021 4.569 4.550 -0.003 0.000 0.281 370 Y C 2.458 178.323 175.900 -0.058 0.000 1.174 370 Y CA 0.511 58.593 58.100 -0.029 0.000 1.295 370 Y CB -0.189 38.273 38.460 0.003 0.000 1.062 370 Y HN 0.324 nan 8.280 nan 0.000 0.522 371 Q N 0.706 120.496 119.800 -0.016 0.000 2.204 371 Q HA -0.059 4.280 4.340 -0.003 0.000 0.198 371 Q C 2.121 178.023 176.000 -0.163 0.000 0.946 371 Q CA 1.185 56.957 55.803 -0.052 0.000 0.859 371 Q CB 0.142 28.846 28.738 -0.056 0.000 0.946 371 Q HN 0.220 nan 8.270 nan 0.000 0.474 372 K N -1.016 119.176 120.400 -0.346 0.000 2.031 372 K HA 0.007 4.325 4.320 -0.003 0.000 0.205 372 K C -0.513 175.648 176.600 -0.731 0.000 1.049 372 K CA 0.879 56.769 56.287 -0.662 0.000 0.939 372 K CB 0.179 32.044 32.500 -1.058 0.000 0.717 372 K HN 0.070 nan 8.250 nan 0.000 0.438 373 F N 0.590 120.433 119.950 -0.179 0.000 2.564 373 F HA 0.358 4.883 4.527 -0.003 0.000 0.361 373 F C -2.127 173.670 175.800 -0.005 0.000 1.161 373 F CA -2.860 55.072 58.000 -0.115 0.000 1.198 373 F CB 1.507 40.362 39.000 -0.241 0.000 1.424 373 F HN -0.013 nan 8.300 nan 0.000 0.517 374 P HA -0.113 nan 4.420 nan 0.000 0.221 374 P C 0.358 177.778 177.300 0.200 0.000 1.145 374 P CA 1.427 64.635 63.100 0.180 0.000 0.795 374 P CB 0.337 32.103 31.700 0.109 0.000 0.775 375 D N -1.049 119.473 120.400 0.203 0.000 2.559 375 D HA 0.109 4.747 4.640 -0.003 0.000 0.234 375 D C 0.341 176.747 176.300 0.176 0.000 1.226 375 D CA -0.394 53.703 54.000 0.163 0.000 0.830 375 D CB -0.010 40.860 40.800 0.116 0.000 1.028 375 D HN 0.121 nan 8.370 nan 0.000 0.492 376 L N 1.462 122.822 121.223 0.229 0.000 2.499 376 L HA 0.096 4.434 4.340 -0.003 0.000 0.273 376 L C 0.022 176.992 176.870 0.167 0.000 1.195 376 L CA 0.751 55.697 54.840 0.175 0.000 0.882 376 L CB 0.294 42.403 42.059 0.082 0.000 1.133 376 L HN -0.183 nan 8.230 nan 0.000 0.483 377 K N 3.844 124.305 120.400 0.102 0.000 2.501 377 K HA 0.405 4.723 4.320 -0.003 0.000 0.252 377 K C -1.541 175.085 176.600 0.043 0.000 0.934 377 K CA -0.860 55.470 56.287 0.073 0.000 0.797 377 K CB 1.943 34.468 32.500 0.042 0.000 1.270 377 K HN 0.390 nan 8.250 nan 0.000 0.431 378 V N 3.154 123.091 119.914 0.039 0.000 2.450 378 V HA 0.066 4.185 4.120 -0.003 0.000 0.281 378 V C 0.808 176.900 176.094 -0.004 0.000 1.019 378 V CA 0.060 62.370 62.300 0.016 0.000 1.062 378 V CB 0.653 32.482 31.823 0.011 0.000 0.979 378 V HN 0.830 nan 8.190 nan 0.000 0.477 379 A N 5.364 128.174 122.820 -0.017 0.000 2.958 379 A HA 0.530 4.849 4.320 -0.003 0.000 0.247 379 A C -0.046 177.522 177.584 -0.028 0.000 1.679 379 A CA 0.111 52.131 52.037 -0.029 0.000 1.345 379 A CB -0.283 18.689 19.000 -0.046 0.000 1.013 379 A HN 0.826 nan 8.150 nan 0.000 0.641 380 V N 0.147 120.048 119.914 -0.022 0.000 3.002 380 V HA 0.260 4.378 4.120 -0.003 0.000 0.259 380 V C -2.878 173.207 176.094 -0.015 0.000 1.748 380 V CA -1.515 60.773 62.300 -0.021 0.000 0.954 380 V CB 2.432 34.238 31.823 -0.029 0.000 1.323 380 V HN 0.398 nan 8.190 nan 0.000 0.458 381 P HA 0.235 nan 4.420 nan 0.000 0.264 381 P C 1.100 178.401 177.300 0.002 0.000 1.193 381 P CA 0.155 63.254 63.100 -0.001 0.000 0.763 381 P CB 0.451 32.153 31.700 0.003 0.000 0.810 382 L N 2.178 123.406 121.223 0.007 0.000 2.129 382 L HA -0.178 4.160 4.340 -0.003 0.000 0.212 382 L C 2.354 179.256 176.870 0.054 0.000 1.087 382 L CA 1.984 56.835 54.840 0.019 0.000 0.757 382 L CB -1.150 40.919 42.059 0.017 0.000 0.896 382 L HN 0.581 nan 8.230 nan 0.000 0.434 383 G N -0.565 108.265 108.800 0.051 0.000 2.679 383 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.212 383 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.212 383 G C 1.456 176.401 174.900 0.075 0.000 1.137 383 G CA 0.171 45.316 45.100 0.074 0.000 0.787 383 G HN 0.180 nan 8.290 nan 0.000 0.534 384 K N 0.072 120.497 120.400 0.042 0.000 2.373 384 K HA 0.278 4.596 4.320 -0.003 0.000 0.202 384 K C 0.580 177.174 176.600 -0.011 0.000 1.025 384 K CA -0.586 55.715 56.287 0.023 0.000 1.115 384 K CB 0.636 33.139 32.500 0.005 0.000 0.858 384 K HN 0.294 nan 8.250 nan 0.000 0.525 385 I N 2.710 123.253 120.570 -0.045 0.000 2.775 385 I HA -0.149 4.019 4.170 -0.003 0.000 0.290 385 I C 0.682 176.637 176.117 -0.269 0.000 1.203 385 I CA 0.024 61.189 61.300 -0.226 0.000 1.433 385 I CB 0.097 37.830 38.000 -0.445 0.000 1.354 385 I HN -0.014 nan 8.210 nan 0.000 0.579 386 N N 6.660 125.213 118.700 -0.245 0.000 2.448 386 N HA 0.142 4.880 4.740 -0.003 0.000 0.250 386 N C -1.024 174.370 175.510 -0.195 0.000 1.136 386 N CA 0.111 53.077 53.050 -0.139 0.000 0.953 386 N CB 0.084 38.521 38.487 -0.083 0.000 1.251 386 N HN 0.222 nan 8.380 nan 0.000 0.502 387 Y N 0.159 120.453 120.300 -0.009 0.000 2.408 387 Y HA 0.281 4.829 4.550 -0.003 0.000 0.324 387 Y C 1.581 177.472 175.900 -0.016 0.000 1.302 387 Y CA -0.705 57.387 58.100 -0.014 0.000 1.384 387 Y CB 0.490 38.943 38.460 -0.011 0.000 1.367 387 Y HN 0.340 nan 8.280 nan 0.000 0.525 388 T N -0.706 113.954 114.554 0.177 0.000 2.813 388 T HA 0.270 4.618 4.350 -0.003 0.000 0.297 388 T C -2.585 172.152 174.700 0.061 0.000 1.036 388 T CA -1.777 60.370 62.100 0.079 0.000 1.044 388 T CB 0.311 69.210 68.868 0.050 0.000 0.993 388 T HN 0.234 nan 8.240 nan 0.000 0.535 389 P HA 0.090 nan 4.420 nan 0.000 0.262 389 P C 1.010 178.307 177.300 -0.006 0.000 1.182 389 P CA -0.051 63.053 63.100 0.008 0.000 0.761 389 P CB 0.212 31.906 31.700 -0.009 0.000 0.795 390 L N 2.080 123.295 121.223 -0.013 0.000 2.263 390 L HA -0.199 4.140 4.340 -0.003 0.000 0.216 390 L C 1.758 178.599 176.870 -0.047 0.000 1.111 390 L CA 1.415 56.235 54.840 -0.033 0.000 0.773 390 L CB -0.698 41.339 42.059 -0.038 0.000 0.906 390 L HN 0.535 nan 8.230 nan 0.000 0.439 391 N N -0.396 118.274 118.700 -0.050 0.000 2.314 391 N HA -0.007 4.732 4.740 -0.003 0.000 0.200 391 N C 0.489 175.943 175.510 -0.092 0.000 1.135 391 N CA 0.071 53.074 53.050 -0.078 0.000 0.835 391 N CB 0.275 38.718 38.487 -0.074 0.000 0.989 391 N HN 0.249 nan 8.380 nan 0.000 0.478 392 R N -0.083 120.380 120.500 -0.062 0.000 2.943 392 R HA 0.314 4.652 4.340 -0.003 0.000 0.246 392 R C -0.593 175.686 176.300 -0.035 0.000 1.201 392 R CA -0.759 55.308 56.100 -0.054 0.000 1.056 392 R CB 0.397 30.676 30.300 -0.036 0.000 1.243 392 R HN 0.076 nan 8.270 nan 0.000 0.498 393 D N 0.943 121.329 120.400 -0.024 0.000 2.400 393 D HA -0.012 4.626 4.640 -0.003 0.000 0.238 393 D C -0.113 176.192 176.300 0.009 0.000 1.157 393 D CA 0.152 54.150 54.000 -0.003 0.000 0.889 393 D CB 1.142 41.940 40.800 -0.005 0.000 1.199 393 D HN 0.020 nan 8.370 nan 0.000 0.436 394 V N 1.176 121.103 119.914 0.023 0.000 2.763 394 V HA 0.492 4.611 4.120 -0.003 0.000 0.306 394 V C 0.626 176.739 176.094 0.032 0.000 1.059 394 V CA 1.020 63.337 62.300 0.028 0.000 1.138 394 V CB 0.647 32.496 31.823 0.044 0.000 0.940 394 V HN 0.734 nan 8.190 nan 0.000 0.489 395 G N 5.296 114.140 108.800 0.074 0.000 2.349 395 G HA2 0.424 4.382 3.960 -0.003 0.000 0.294 395 G HA3 0.424 4.382 3.960 -0.003 0.000 0.294 395 G C -1.793 173.185 174.900 0.129 0.000 1.380 395 G CA -0.717 44.423 45.100 0.068 0.000 0.811 395 G HN 0.762 nan 8.290 nan 0.000 0.519 396 I N 0.667 121.257 120.570 0.033 0.000 2.498 396 I HA 0.287 4.456 4.170 -0.003 0.000 0.290 396 I C 1.039 177.127 176.117 -0.048 0.000 1.032 396 I CA -0.878 60.388 61.300 -0.057 0.000 1.073 396 I CB 2.316 40.232 38.000 -0.140 0.000 1.251 396 I HN 0.296 nan 8.210 nan 0.000 0.426 397 V N 3.647 123.526 119.914 -0.058 0.000 2.302 397 V HA -0.078 4.041 4.120 -0.003 0.000 0.243 397 V C 0.478 176.545 176.094 -0.046 0.000 1.036 397 V CA 1.461 63.737 62.300 -0.040 0.000 1.020 397 V CB -0.448 31.357 31.823 -0.030 0.000 0.657 397 V HN 0.898 nan 8.190 nan 0.000 0.453 398 D N -1.152 119.209 120.400 -0.065 0.000 2.661 398 D HA 0.424 5.063 4.640 -0.003 0.000 0.228 398 D C -1.519 174.738 176.300 -0.072 0.000 1.210 398 D CA -0.569 53.399 54.000 -0.053 0.000 0.826 398 D CB 2.967 43.743 40.800 -0.040 0.000 1.542 398 D HN 0.068 nan 8.370 nan 0.000 0.447 399 L N 1.391 122.586 121.223 -0.047 0.000 2.529 399 L HA 0.369 4.707 4.340 -0.003 0.000 0.260 399 L C -2.897 173.959 176.870 -0.023 0.000 0.997 399 L CA -1.373 53.439 54.840 -0.047 0.000 0.885 399 L CB 1.812 43.852 42.059 -0.032 0.000 1.185 399 L HN 0.146 nan 8.230 nan 0.000 0.442 400 P HA 0.275 nan 4.420 nan 0.000 0.271 400 P C -0.976 176.315 177.300 -0.015 0.000 1.220 400 P CA 0.029 63.115 63.100 -0.022 0.000 0.768 400 P CB 1.024 32.705 31.700 -0.031 0.000 0.848 401 V N 2.255 122.166 119.914 -0.004 0.000 3.130 401 V HA 0.791 4.909 4.120 -0.003 0.000 0.310 401 V C -0.540 175.541 176.094 -0.022 0.000 1.158 401 V CA -1.171 61.134 62.300 0.008 0.000 1.029 401 V CB 2.306 34.152 31.823 0.037 0.000 1.057 401 V HN 0.492 nan 8.190 nan 0.000 0.436 402 I N 0.516 121.060 120.570 -0.043 0.000 2.828 402 I HA 0.952 5.120 4.170 -0.003 0.000 0.302 402 I C -0.993 175.047 176.117 -0.129 0.000 1.101 402 I CA -0.738 60.428 61.300 -0.223 0.000 1.031 402 I CB 2.250 40.135 38.000 -0.193 0.000 1.231 402 I HN 0.947 nan 8.210 nan 0.000 0.427 403 F N 0.000 119.820 119.950 -0.216 0.000 2.286 403 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 403 F CA 0.000 57.869 58.000 -0.219 0.000 1.383 403 F CB 0.000 38.659 39.000 -0.568 0.000 1.145 403 F HN 0.000 nan 8.300 nan 0.000 0.574