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 3ah3_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYRICLIEGD GIGYEVIPAA RRVLEATGLP LEFVEAEAGW ETFERRGTSV DATA SEQUENCE PEETVVKILS CHATLFGAAT IPTRKVPGFF GAIMALRRRL DLYANVRPAK DATA SEQUENCE SRPVPGSRPG VDLVIVRENT EGLYVEQERR YLDVAIADAV ISKKASERIG DATA SEQUENCE RAALRIAEGR PRKTLHIAHK ANVLPLTQGL FLDTVKEVAK DFPLVNVQDI DATA SEQUENCE IVDNCATQLV MRPERYDVIV TTNLLGDILS DLAAGLMGGL GLAPSGNIGD DATA SEQUENCE TTAVFEPVHG SAPDIAGKGI ANPTAAILSA AMMLDYLGEK EAAKRVEKAV DATA SEQUENCE DLVLERGPMT PDLGGDATTE AFTEAVVEAL KSL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.385 177.584 -0.332 0.000 1.274 2 A CA 0.000 51.881 52.037 -0.259 0.000 0.836 2 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 3 Y N 1.274 121.563 120.300 -0.019 0.000 2.341 3 Y HA 0.613 5.209 4.550 0.077 0.000 0.337 3 Y C 0.932 176.899 175.900 0.112 0.000 1.014 3 Y CA -0.367 57.772 58.100 0.066 0.000 1.111 3 Y CB 1.703 40.130 38.460 -0.054 0.000 1.194 3 Y HN 0.651 nan 8.280 nan 0.000 0.462 4 R N 3.881 124.652 120.500 0.452 0.000 2.221 4 R HA 0.459 4.845 4.340 0.077 0.000 0.327 4 R C -1.152 175.250 176.300 0.170 0.000 1.033 4 R CA -0.434 55.758 56.100 0.153 0.000 0.887 4 R CB 0.651 30.951 30.300 0.000 0.000 1.057 4 R HN 0.489 nan 8.270 nan 0.000 0.455 5 I N 2.934 123.556 120.570 0.087 0.000 2.389 5 I HA 0.135 4.351 4.170 0.077 0.000 0.288 5 I C 0.087 176.330 176.117 0.211 0.000 0.999 5 I CA -1.039 60.356 61.300 0.159 0.000 1.129 5 I CB 1.501 39.592 38.000 0.151 0.000 1.288 5 I HN 0.679 nan 8.210 nan 0.000 0.444 6 C N 7.987 127.403 119.300 0.193 0.000 2.394 6 C HA 0.508 5.014 4.460 0.077 0.000 0.362 6 C C 0.190 175.304 174.990 0.207 0.000 1.268 6 C CA -0.407 58.717 59.018 0.175 0.000 1.828 6 C CB -0.735 27.078 27.740 0.122 0.000 2.442 6 C HN 0.609 nan 8.230 nan 0.000 0.549 7 L N 7.921 129.266 121.223 0.205 0.000 2.276 7 L HA 0.546 4.932 4.340 0.077 0.000 0.286 7 L C -0.400 176.565 176.870 0.158 0.000 1.024 7 L CA -0.199 54.747 54.840 0.177 0.000 0.826 7 L CB 0.960 43.098 42.059 0.132 0.000 1.211 7 L HN 0.581 nan 8.230 nan 0.000 0.422 8 I N 2.680 123.370 120.570 0.200 0.000 2.411 8 I HA 0.200 4.416 4.170 0.077 0.000 0.284 8 I C 0.765 177.001 176.117 0.199 0.000 1.012 8 I CA -0.297 61.152 61.300 0.249 0.000 1.119 8 I CB 2.064 40.287 38.000 0.372 0.000 1.261 8 I HN 0.616 nan 8.210 nan 0.000 0.448 9 E N 4.001 124.272 120.200 0.118 0.000 2.107 9 E HA 0.072 4.468 4.350 0.077 0.000 0.191 9 E C 1.443 178.005 176.600 -0.063 0.000 0.982 9 E CA 0.859 57.276 56.400 0.028 0.000 0.809 9 E CB 0.092 29.844 29.700 0.087 0.000 0.756 9 E HN 0.947 nan 8.360 nan 0.000 0.459 10 G N 1.183 110.033 108.800 0.084 0.000 2.509 10 G HA2 -0.239 3.767 3.960 0.077 0.000 0.259 10 G HA3 -0.239 3.767 3.960 0.077 0.000 0.259 10 G C -0.588 174.389 174.900 0.129 0.000 1.169 10 G CA 0.079 45.255 45.100 0.127 0.000 0.953 10 G HN 0.211 nan 8.290 nan 0.000 0.563 11 D N 0.926 121.395 120.400 0.116 0.000 2.449 11 D HA 0.562 5.248 4.640 0.077 0.000 0.250 11 D C 1.262 177.640 176.300 0.130 0.000 1.050 11 D CA 0.980 55.080 54.000 0.166 0.000 1.024 11 D CB 0.856 41.794 40.800 0.229 0.000 1.218 11 D HN 1.725 nan 8.370 nan 0.000 0.566 12 G N 0.939 109.839 108.800 0.165 0.000 2.634 12 G HA2 -0.352 3.654 3.960 0.077 0.000 0.318 12 G HA3 -0.352 3.654 3.960 0.077 0.000 0.318 12 G C 1.132 176.093 174.900 0.101 0.000 1.207 12 G CA 0.863 46.042 45.100 0.132 0.000 0.987 12 G HN 0.696 nan 8.290 nan 0.000 0.547 13 I N 0.379 120.950 120.570 0.002 0.000 3.291 13 I HA 0.359 4.575 4.170 0.077 0.000 0.279 13 I C 2.393 178.451 176.117 -0.098 0.000 1.294 13 I CA 1.417 62.657 61.300 -0.101 0.000 1.428 13 I CB -0.757 37.172 38.000 -0.118 0.000 1.070 13 I HN 0.586 nan 8.210 nan 0.000 0.478 14 G N 2.494 111.281 108.800 -0.022 0.000 2.469 14 G HA2 -0.359 3.647 3.960 0.077 0.000 0.219 14 G HA3 -0.359 3.647 3.960 0.077 0.000 0.219 14 G C 1.508 176.411 174.900 0.005 0.000 1.150 14 G CA 1.272 46.349 45.100 -0.038 0.000 0.763 14 G HN 0.794 nan 8.290 nan 0.000 0.561 15 Y N 0.193 120.480 120.300 -0.021 0.000 2.632 15 Y HA 0.361 4.957 4.550 0.076 0.000 0.301 15 Y C 1.946 177.836 175.900 -0.017 0.000 1.172 15 Y CA 0.908 59.000 58.100 -0.014 0.000 1.328 15 Y CB 0.004 38.464 38.460 0.000 0.000 1.016 15 Y HN 0.347 nan 8.280 nan 0.000 0.529 16 E N 0.025 120.012 120.200 -0.355 0.000 2.279 16 E HA -0.018 4.378 4.350 0.077 0.000 0.199 16 E C 2.227 178.737 176.600 -0.150 0.000 0.893 16 E CA 0.875 57.085 56.400 -0.316 0.000 0.978 16 E CB 0.020 29.479 29.700 -0.401 0.000 0.964 16 E HN 0.335 nan 8.360 nan 0.000 0.486 17 V N 0.051 119.895 119.914 -0.116 0.000 2.667 17 V HA -0.123 4.043 4.120 0.077 0.000 0.252 17 V C 1.991 178.062 176.094 -0.039 0.000 1.065 17 V CA 0.924 63.189 62.300 -0.059 0.000 1.083 17 V CB -0.381 31.435 31.823 -0.012 0.000 0.692 17 V HN 0.129 nan 8.190 nan 0.000 0.468 18 I N 0.823 121.366 120.570 -0.045 0.000 2.233 18 I HA 0.020 4.236 4.170 0.077 0.000 0.243 18 I C 0.266 176.351 176.117 -0.053 0.000 1.093 18 I CA 0.947 62.225 61.300 -0.037 0.000 1.380 18 I CB -2.594 35.389 38.000 -0.027 0.000 1.067 18 I HN 0.332 nan 8.210 nan 0.000 0.413 19 P HA -0.105 nan 4.420 nan 0.000 0.218 19 P C 1.685 178.947 177.300 -0.063 0.000 1.148 19 P CA 1.786 64.846 63.100 -0.067 0.000 0.822 19 P CB 0.024 31.705 31.700 -0.033 0.000 0.784 20 A N 0.177 122.973 122.820 -0.040 0.000 1.877 20 A HA -0.129 4.237 4.320 0.077 0.000 0.216 20 A C 2.341 179.920 177.584 -0.008 0.000 1.186 20 A CA 2.171 54.201 52.037 -0.012 0.000 0.620 20 A CB -1.601 17.405 19.000 0.009 0.000 0.822 20 A HN 0.201 nan 8.150 nan 0.000 0.443 21 A N -0.564 122.247 122.820 -0.015 0.000 1.933 21 A HA -0.162 4.204 4.320 0.077 0.000 0.218 21 A C 2.266 179.830 177.584 -0.033 0.000 1.175 21 A CA 1.652 53.686 52.037 -0.005 0.000 0.628 21 A CB -0.511 18.492 19.000 0.005 0.000 0.814 21 A HN 0.537 nan 8.150 nan 0.000 0.444 22 R N -0.460 119.969 120.500 -0.119 0.000 2.081 22 R HA -0.113 4.273 4.340 0.077 0.000 0.235 22 R C 2.379 178.588 176.300 -0.152 0.000 1.131 22 R CA 1.422 57.353 56.100 -0.281 0.000 0.960 22 R CB -0.261 29.741 30.300 -0.497 0.000 0.856 22 R HN 0.493 nan 8.270 nan 0.000 0.436 23 R N -0.132 120.316 120.500 -0.087 0.000 2.081 23 R HA -0.087 4.299 4.340 0.077 0.000 0.235 23 R C 2.287 178.591 176.300 0.007 0.000 1.131 23 R CA 1.530 57.612 56.100 -0.031 0.000 0.960 23 R CB -0.336 29.952 30.300 -0.020 0.000 0.856 23 R HN 0.136 nan 8.270 nan 0.000 0.436 24 V N 1.694 121.614 119.914 0.011 0.000 2.343 24 V HA -0.231 3.936 4.120 0.077 0.000 0.247 24 V C 2.403 178.523 176.094 0.044 0.000 1.051 24 V CA 1.581 63.896 62.300 0.024 0.000 1.036 24 V CB -0.460 31.379 31.823 0.026 0.000 0.654 24 V HN 0.274 nan 8.190 nan 0.000 0.451 25 L N -0.334 120.930 121.223 0.069 0.000 2.083 25 L HA -0.213 4.173 4.340 0.077 0.000 0.209 25 L C 2.588 179.558 176.870 0.165 0.000 1.083 25 L CA 1.731 56.651 54.840 0.134 0.000 0.752 25 L CB -0.545 41.666 42.059 0.254 0.000 0.899 25 L HN 0.389 nan 8.230 nan 0.000 0.433 26 E N -0.074 120.226 120.200 0.167 0.000 2.106 26 E HA -0.170 4.226 4.350 0.077 0.000 0.192 26 E C 2.247 178.902 176.600 0.093 0.000 0.984 26 E CA 0.955 57.453 56.400 0.164 0.000 0.806 26 E CB -0.162 29.624 29.700 0.144 0.000 0.750 26 E HN 0.478 nan 8.360 nan 0.000 0.458 27 A N 1.196 124.053 122.820 0.062 0.000 2.131 27 A HA -0.190 4.176 4.320 0.077 0.000 0.220 27 A C 2.347 179.952 177.584 0.034 0.000 1.158 27 A CA 1.851 53.911 52.037 0.038 0.000 0.665 27 A CB -0.978 18.035 19.000 0.022 0.000 0.795 27 A HN 0.409 nan 8.150 nan 0.000 0.460 28 T N -4.251 110.329 114.554 0.042 0.000 2.951 28 T HA 0.276 4.672 4.350 0.077 0.000 0.268 28 T C 1.668 176.388 174.700 0.033 0.000 1.073 28 T CA 1.408 63.527 62.100 0.030 0.000 1.134 28 T CB -0.379 68.504 68.868 0.026 0.000 0.884 28 T HN 1.694 nan 8.240 nan 0.000 0.479 29 G N 1.006 109.834 108.800 0.047 0.000 2.175 29 G HA2 -0.201 3.805 3.960 0.077 0.000 0.244 29 G HA3 -0.201 3.805 3.960 0.077 0.000 0.244 29 G C 0.029 174.958 174.900 0.049 0.000 0.982 29 G CA 0.110 45.237 45.100 0.045 0.000 0.641 29 G HN 0.656 nan 8.290 nan 0.000 0.527 30 L N 1.849 123.105 121.223 0.054 0.000 2.483 30 L HA 0.307 4.693 4.340 0.077 0.000 0.275 30 L C -1.201 175.712 176.870 0.071 0.000 1.220 30 L CA -1.266 53.615 54.840 0.068 0.000 0.833 30 L CB 0.278 42.373 42.059 0.059 0.000 1.102 30 L HN 0.005 nan 8.230 nan 0.000 0.490 31 P HA 0.236 nan 4.420 nan 0.000 0.260 31 P C -1.108 176.224 177.300 0.052 0.000 1.651 31 P CA 0.083 63.210 63.100 0.046 0.000 1.139 31 P CB -0.074 31.630 31.700 0.007 0.000 1.756 32 L N 1.658 122.856 121.223 -0.043 0.000 2.325 32 L HA 0.439 4.826 4.340 0.077 0.000 0.281 32 L C 0.645 177.264 176.870 -0.418 0.000 1.004 32 L CA -0.595 54.105 54.840 -0.232 0.000 0.823 32 L CB 2.390 44.196 42.059 -0.421 0.000 1.236 32 L HN 0.191 nan 8.230 nan 0.000 0.415 33 E N 3.469 123.479 120.200 -0.318 0.000 2.081 33 E HA 0.350 4.746 4.350 0.077 0.000 0.276 33 E C -1.370 175.073 176.600 -0.261 0.000 0.950 33 E CA -0.660 55.609 56.400 -0.218 0.000 0.776 33 E CB 0.812 30.477 29.700 -0.059 0.000 1.094 33 E HN 0.349 nan 8.360 nan 0.000 0.402 34 F N 3.427 123.424 119.950 0.079 0.000 2.411 34 F HA 0.231 4.803 4.527 0.076 0.000 0.355 34 F C 0.061 175.900 175.800 0.064 0.000 1.117 34 F CA -0.776 57.270 58.000 0.075 0.000 1.139 34 F CB 1.244 40.285 39.000 0.067 0.000 1.120 34 F HN 0.137 nan 8.300 nan 0.000 0.493 35 V N 3.710 123.767 119.914 0.238 0.000 2.313 35 V HA 0.206 4.372 4.120 0.077 0.000 0.278 35 V C -0.168 176.015 176.094 0.148 0.000 1.017 35 V CA -0.982 61.409 62.300 0.151 0.000 0.823 35 V CB 0.893 32.776 31.823 0.100 0.000 1.010 35 V HN 0.691 nan 8.190 nan 0.000 0.443 36 E N 3.290 123.564 120.200 0.124 0.000 2.316 36 E HA 0.650 5.046 4.350 0.077 0.000 0.275 36 E C 0.024 176.675 176.600 0.085 0.000 1.029 36 E CA -0.060 56.402 56.400 0.104 0.000 0.871 36 E CB 1.533 31.283 29.700 0.083 0.000 1.022 36 E HN 0.833 nan 8.360 nan 0.000 0.418 37 A N 3.300 126.174 122.820 0.091 0.000 2.527 37 A HA 0.533 4.899 4.320 0.077 0.000 0.293 37 A C -1.083 176.557 177.584 0.093 0.000 1.117 37 A CA -0.884 51.200 52.037 0.078 0.000 0.723 37 A CB 1.411 20.454 19.000 0.071 0.000 1.313 37 A HN 0.702 nan 8.150 nan 0.000 0.411 38 E N -0.035 120.212 120.200 0.079 0.000 2.277 38 E HA 0.826 5.222 4.350 0.077 0.000 0.266 38 E C -0.671 175.989 176.600 0.100 0.000 0.901 38 E CA -0.829 55.630 56.400 0.099 0.000 0.782 38 E CB 2.212 31.956 29.700 0.073 0.000 1.228 38 E HN 1.506 nan 8.360 nan 0.000 0.424 39 A N 1.107 124.019 122.820 0.153 0.000 2.599 39 A HA 0.814 5.180 4.320 0.077 0.000 0.294 39 A C 0.008 177.735 177.584 0.238 0.000 1.055 39 A CA -0.093 52.026 52.037 0.137 0.000 0.683 39 A CB 1.159 20.190 19.000 0.052 0.000 1.278 39 A HN 1.512 nan 8.150 nan 0.000 0.412 40 G N -0.194 108.732 108.800 0.210 0.000 2.396 40 G HA2 -0.061 3.946 3.960 0.077 0.000 0.254 40 G HA3 -0.061 3.946 3.960 0.077 0.000 0.254 40 G C 0.759 175.982 174.900 0.538 0.000 1.248 40 G CA 0.292 45.620 45.100 0.381 0.000 1.033 40 G HN 2.031 nan 8.290 nan 0.000 0.502 41 W N 0.677 122.267 121.300 0.484 0.000 2.354 41 W HA -0.039 4.667 4.660 0.076 0.000 0.315 41 W C 2.011 178.703 176.519 0.289 0.000 1.206 41 W CA 2.357 59.927 57.345 0.374 0.000 1.290 41 W CB -0.069 29.428 29.460 0.062 0.000 1.152 41 W HN 0.774 nan 8.180 nan 0.000 0.489 42 E N -0.265 119.999 120.200 0.108 0.000 2.268 42 E HA -0.157 4.239 4.350 0.077 0.000 0.195 42 E C 2.049 178.620 176.600 -0.049 0.000 0.995 42 E CA 1.872 58.239 56.400 -0.055 0.000 0.836 42 E CB -0.213 29.535 29.700 0.080 0.000 0.763 42 E HN 0.140 nan 8.360 nan 0.000 0.491 43 T N 0.353 114.940 114.554 0.055 0.000 2.896 43 T HA -0.093 4.303 4.350 0.077 0.000 0.263 43 T C 1.399 176.111 174.700 0.021 0.000 1.050 43 T CA 0.557 62.684 62.100 0.045 0.000 1.140 43 T CB -0.267 68.656 68.868 0.092 0.000 0.877 43 T HN 0.178 nan 8.240 nan 0.000 0.457 44 F N 2.147 122.050 119.950 -0.079 0.000 2.095 44 F HA -0.094 4.479 4.527 0.078 0.000 0.298 44 F C 2.269 177.922 175.800 -0.246 0.000 1.104 44 F CA 1.416 59.352 58.000 -0.107 0.000 1.232 44 F CB -0.155 38.865 39.000 0.034 0.000 0.987 44 F HN 0.147 nan 8.300 nan 0.000 0.475 45 E N -0.471 119.570 120.200 -0.265 0.000 2.333 45 E HA -0.174 4.222 4.350 0.077 0.000 0.198 45 E C 2.083 178.546 176.600 -0.228 0.000 1.007 45 E CA 0.710 56.913 56.400 -0.328 0.000 0.845 45 E CB -0.012 29.428 29.700 -0.433 0.000 0.766 45 E HN 0.484 nan 8.360 nan 0.000 0.507 46 R N -0.682 119.706 120.500 -0.187 0.000 2.225 46 R HA 0.168 4.554 4.340 0.077 0.000 0.194 46 R C 1.654 177.866 176.300 -0.148 0.000 0.957 46 R CA 0.309 56.327 56.100 -0.137 0.000 1.042 46 R CB 0.402 30.647 30.300 -0.091 0.000 1.004 46 R HN -0.129 nan 8.270 nan 0.000 0.509 47 R N -1.438 118.949 120.500 -0.188 0.000 2.453 47 R HA 0.192 4.578 4.340 0.077 0.000 0.233 47 R C 0.713 176.851 176.300 -0.270 0.000 0.895 47 R CA 0.745 56.739 56.100 -0.177 0.000 1.028 47 R CB 1.471 31.705 30.300 -0.110 0.000 1.255 47 R HN 0.301 nan 8.270 nan 0.000 0.571 48 G N 0.207 108.703 108.800 -0.506 0.000 2.176 48 G HA2 -0.263 3.743 3.960 0.077 0.000 0.253 48 G HA3 -0.263 3.743 3.960 0.077 0.000 0.253 48 G C 0.138 174.649 174.900 -0.648 0.000 0.979 48 G CA 0.625 45.278 45.100 -0.745 0.000 0.641 48 G HN 0.407 nan 8.290 nan 0.000 0.530 49 T N -1.136 113.224 114.554 -0.323 0.000 2.933 49 T HA 0.625 5.021 4.350 0.077 0.000 0.305 49 T C 1.445 176.259 174.700 0.190 0.000 1.092 49 T CA 0.915 63.050 62.100 0.058 0.000 1.008 49 T CB 1.387 70.266 68.868 0.019 0.000 1.102 49 T HN 0.975 nan 8.240 nan 0.000 0.469 50 S N 2.283 118.124 115.700 0.235 0.000 2.436 50 S HA 0.140 4.656 4.470 0.077 0.000 0.228 50 S C 0.513 175.097 174.600 -0.026 0.000 1.014 50 S CA 0.348 58.570 58.200 0.037 0.000 0.950 50 S CB -0.003 62.917 63.200 -0.468 0.000 0.784 50 S HN 0.568 nan 8.310 nan 0.000 0.504 51 V N 3.348 123.243 119.914 -0.031 0.000 2.380 51 V HA 0.436 4.602 4.120 0.077 0.000 0.272 51 V C -2.807 173.276 176.094 -0.018 0.000 1.011 51 V CA -1.960 60.316 62.300 -0.040 0.000 0.826 51 V CB 0.841 32.617 31.823 -0.078 0.000 1.040 51 V HN 0.149 nan 8.190 nan 0.000 0.441 52 P HA 0.131 nan 4.420 nan 0.000 0.268 52 P C 0.839 178.133 177.300 -0.010 0.000 1.208 52 P CA 0.003 63.098 63.100 -0.009 0.000 0.777 52 P CB 1.209 32.906 31.700 -0.005 0.000 0.875 53 E N 1.878 122.072 120.200 -0.010 0.000 2.110 53 E HA -0.219 4.177 4.350 0.077 0.000 0.193 53 E C 1.577 178.173 176.600 -0.007 0.000 0.988 53 E CA 1.572 57.966 56.400 -0.009 0.000 0.804 53 E CB -0.403 29.292 29.700 -0.008 0.000 0.745 53 E HN 0.627 nan 8.360 nan 0.000 0.458 54 E N -1.272 118.926 120.200 -0.004 0.000 2.268 54 E HA -0.133 4.263 4.350 0.077 0.000 0.195 54 E C 1.581 178.184 176.600 0.006 0.000 0.995 54 E CA 1.439 57.839 56.400 0.001 0.000 0.836 54 E CB -0.257 29.445 29.700 0.003 0.000 0.763 54 E HN 0.053 nan 8.360 nan 0.000 0.491 55 T N 0.814 115.370 114.554 0.004 0.000 2.851 55 T HA -0.053 4.343 4.350 0.077 0.000 0.262 55 T C 2.012 176.710 174.700 -0.004 0.000 1.043 55 T CA 1.113 63.217 62.100 0.007 0.000 1.140 55 T CB -0.077 68.793 68.868 0.005 0.000 0.872 55 T HN 0.057 nan 8.240 nan 0.000 0.446 56 V N 1.469 121.374 119.914 -0.014 0.000 2.332 56 V HA -0.150 4.016 4.120 0.077 0.000 0.248 56 V C 2.650 178.737 176.094 -0.011 0.000 1.055 56 V CA 1.350 63.638 62.300 -0.020 0.000 1.038 56 V CB -0.841 30.969 31.823 -0.022 0.000 0.651 56 V HN 0.300 nan 8.190 nan 0.000 0.450 57 V N -0.368 119.542 119.914 -0.006 0.000 2.295 57 V HA -0.277 3.889 4.120 0.077 0.000 0.246 57 V C 2.463 178.557 176.094 -0.000 0.000 1.049 57 V CA 2.107 64.405 62.300 -0.004 0.000 1.024 57 V CB -0.693 31.128 31.823 -0.002 0.000 0.648 57 V HN 0.512 nan 8.190 nan 0.000 0.447 58 K N -0.254 120.150 120.400 0.007 0.000 2.032 58 K HA -0.151 4.215 4.320 0.077 0.000 0.209 58 K C 2.052 178.662 176.600 0.018 0.000 1.048 58 K CA 1.759 58.056 56.287 0.016 0.000 0.927 58 K CB -0.350 32.168 32.500 0.030 0.000 0.712 58 K HN 0.377 nan 8.250 nan 0.000 0.441 59 I N 1.143 121.721 120.570 0.014 0.000 2.163 59 I HA -0.326 3.891 4.170 0.077 0.000 0.243 59 I C 2.125 178.246 176.117 0.007 0.000 1.085 59 I CA 1.385 62.692 61.300 0.013 0.000 1.347 59 I CB -0.273 37.722 38.000 -0.009 0.000 1.044 59 I HN 0.157 nan 8.210 nan 0.000 0.408 60 L N 0.284 121.505 121.223 -0.003 0.000 2.275 60 L HA -0.155 4.231 4.340 0.077 0.000 0.215 60 L C 2.565 179.426 176.870 -0.016 0.000 1.119 60 L CA 1.369 56.206 54.840 -0.006 0.000 0.790 60 L CB -0.541 41.514 42.059 -0.007 0.000 0.919 60 L HN 0.379 nan 8.230 nan 0.000 0.443 61 S N -2.256 113.431 115.700 -0.022 0.000 2.527 61 S HA 0.024 4.540 4.470 0.077 0.000 0.222 61 S C 0.805 175.352 174.600 -0.088 0.000 0.985 61 S CA -0.545 57.627 58.200 -0.046 0.000 0.921 61 S CB -0.418 62.764 63.200 -0.030 0.000 0.772 61 S HN 0.280 nan 8.310 nan 0.000 0.529 62 C N 1.636 120.905 119.300 -0.052 0.000 2.358 62 C HA 0.553 5.059 4.460 0.077 0.000 0.354 62 C C 1.586 176.560 174.990 -0.027 0.000 1.183 62 C CA -0.547 58.442 59.018 -0.049 0.000 2.150 62 C CB 0.659 28.428 27.740 0.048 0.000 2.361 62 C HN 0.611 nan 8.230 nan 0.000 0.535 63 H N 0.507 119.661 119.070 0.140 0.000 2.428 63 H HA 0.247 4.849 4.556 0.077 0.000 0.296 63 H C 0.799 176.291 175.328 0.274 0.000 1.062 63 H CA 1.463 57.630 56.048 0.199 0.000 1.350 63 H CB 0.189 30.095 29.762 0.240 0.000 1.403 63 H HN 0.758 nan 8.280 nan 0.000 0.533 64 A N -0.497 122.529 122.820 0.343 0.000 2.608 64 A HA 0.550 4.917 4.320 0.077 0.000 0.292 64 A C -0.916 176.805 177.584 0.228 0.000 1.066 64 A CA -0.759 51.464 52.037 0.310 0.000 0.676 64 A CB 1.299 20.558 19.000 0.431 0.000 1.277 64 A HN 0.052 nan 8.150 nan 0.000 0.413 65 T N 1.070 115.741 114.554 0.195 0.000 2.841 65 T HA 0.586 4.982 4.350 0.077 0.000 0.283 65 T C -1.181 173.662 174.700 0.238 0.000 1.000 65 T CA -0.248 61.956 62.100 0.174 0.000 0.977 65 T CB 1.229 70.148 68.868 0.085 0.000 0.979 65 T HN 0.722 nan 8.240 nan 0.000 0.446 66 L N 4.086 125.454 121.223 0.242 0.000 2.298 66 L HA 0.723 5.109 4.340 0.077 0.000 0.284 66 L C -1.432 175.593 176.870 0.258 0.000 1.013 66 L CA -0.725 54.263 54.840 0.246 0.000 0.824 66 L CB 0.623 42.803 42.059 0.201 0.000 1.221 66 L HN 0.602 nan 8.230 nan 0.000 0.418 67 F N 3.644 123.634 119.950 0.067 0.000 2.492 67 F HA 0.747 5.320 4.527 0.077 0.000 0.327 67 F C 0.811 176.624 175.800 0.022 0.000 1.079 67 F CA -0.114 57.909 58.000 0.037 0.000 0.967 67 F CB 2.028 41.035 39.000 0.012 0.000 1.169 67 F HN 0.535 nan 8.300 nan 0.000 0.472 68 G N 2.461 110.769 108.800 -0.820 0.000 2.535 68 G HA2 0.503 4.509 3.960 0.077 0.000 0.210 68 G HA3 0.503 4.509 3.960 0.077 0.000 0.210 68 G C -0.786 173.559 174.900 -0.925 0.000 1.593 68 G CA 0.439 45.133 45.100 -0.676 0.000 0.948 68 G HN 1.083 nan 8.290 nan 0.000 0.476 69 A N -2.082 120.172 122.820 -0.944 0.000 2.612 69 A HA 0.773 5.139 4.320 0.077 0.000 0.293 69 A C -0.984 176.528 177.584 -0.120 0.000 1.075 69 A CA 0.198 51.968 52.037 -0.446 0.000 0.680 69 A CB 1.035 19.948 19.000 -0.145 0.000 1.279 69 A HN 1.689 nan 8.150 nan 0.000 0.411 70 A N 0.544 123.499 122.820 0.225 0.000 2.331 70 A HA 0.739 5.105 4.320 0.077 0.000 0.320 70 A C 0.070 177.783 177.584 0.214 0.000 1.138 70 A CA -0.375 51.867 52.037 0.343 0.000 0.790 70 A CB 0.493 19.787 19.000 0.489 0.000 1.206 70 A HN 0.966 nan 8.150 nan 0.000 0.470 71 T N 3.674 118.344 114.554 0.193 0.000 2.853 71 T HA 0.255 4.651 4.350 0.077 0.000 0.298 71 T C 0.291 174.926 174.700 -0.108 0.000 0.978 71 T CA 0.389 62.498 62.100 0.016 0.000 1.152 71 T CB -0.237 68.606 68.868 -0.040 0.000 0.914 71 T HN 0.359 nan 8.240 nan 0.000 0.539 72 I N 5.850 126.318 120.570 -0.170 0.000 2.315 72 I HA 0.282 4.498 4.170 0.077 0.000 0.291 72 I C -1.862 173.988 176.117 -0.445 0.000 1.006 72 I CA -3.333 57.821 61.300 -0.244 0.000 1.265 72 I CB 0.496 38.429 38.000 -0.112 0.000 1.387 72 I HN 0.385 nan 8.210 nan 0.000 0.475 73 P HA 0.050 nan 4.420 nan 0.000 0.263 73 P C 1.081 178.154 177.300 -0.378 0.000 1.195 73 P CA 0.198 62.904 63.100 -0.656 0.000 0.762 73 P CB 0.698 31.962 31.700 -0.727 0.000 0.799 74 T N 3.163 117.526 114.554 -0.317 0.000 2.542 74 T HA -0.161 4.235 4.350 0.077 0.000 0.257 74 T C 1.627 176.230 174.700 -0.161 0.000 1.111 74 T CA 1.211 63.188 62.100 -0.205 0.000 1.203 74 T CB -0.037 68.727 68.868 -0.172 0.000 0.866 74 T HN 0.214 nan 8.240 nan 0.000 0.399 75 R N 1.131 121.544 120.500 -0.145 0.000 2.046 75 R HA 0.284 4.670 4.340 0.077 0.000 0.223 75 R C 1.647 177.883 176.300 -0.107 0.000 1.179 75 R CA 0.393 56.430 56.100 -0.104 0.000 0.952 75 R CB -0.783 29.469 30.300 -0.080 0.000 0.843 75 R HN 0.405 nan 8.270 nan 0.000 0.439 76 K N 1.403 121.734 120.400 -0.116 0.000 2.276 76 K HA 0.066 4.432 4.320 0.077 0.000 0.259 76 K C -0.418 176.103 176.600 -0.132 0.000 1.001 76 K CA 0.051 56.282 56.287 -0.092 0.000 0.927 76 K CB 0.922 33.382 32.500 -0.067 0.000 0.969 76 K HN -0.081 nan 8.250 nan 0.000 0.490 77 V N 5.779 125.640 119.914 -0.088 0.000 2.233 77 V HA 0.254 4.420 4.120 0.077 0.000 0.261 77 V C -2.423 173.635 176.094 -0.059 0.000 1.076 77 V CA -2.390 59.831 62.300 -0.132 0.000 1.001 77 V CB 0.587 32.316 31.823 -0.157 0.000 1.206 77 V HN 0.662 nan 8.190 nan 0.000 0.468 78 P HA 0.214 nan 4.420 nan 0.000 0.262 78 P C 1.148 178.527 177.300 0.132 0.000 1.182 78 P CA 1.722 64.861 63.100 0.064 0.000 0.761 78 P CB 0.570 32.342 31.700 0.121 0.000 0.795 79 G N 3.162 112.105 108.800 0.239 0.000 2.704 79 G HA2 -0.315 3.691 3.960 0.077 0.000 0.344 79 G HA3 -0.315 3.691 3.960 0.077 0.000 0.344 79 G C -0.472 174.662 174.900 0.390 0.000 1.200 79 G CA 0.422 45.717 45.100 0.324 0.000 0.962 79 G HN 0.550 nan 8.290 nan 0.000 0.552 80 F N -0.287 119.779 119.950 0.193 0.000 2.745 80 F HA 0.591 5.163 4.527 0.075 0.000 0.343 80 F C -0.361 175.515 175.800 0.127 0.000 1.196 80 F CA -1.182 56.897 58.000 0.132 0.000 1.021 80 F CB 1.176 40.238 39.000 0.103 0.000 1.297 80 F HN 0.369 nan 8.300 nan 0.000 0.486 81 F N 4.805 124.496 119.950 -0.431 0.000 2.662 81 F HA 0.383 4.956 4.527 0.076 0.000 0.365 81 F C 0.933 176.532 175.800 -0.334 0.000 1.222 81 F CA 0.414 58.181 58.000 -0.388 0.000 1.315 81 F CB -0.086 38.682 39.000 -0.387 0.000 1.711 81 F HN 0.591 nan 8.300 nan 0.000 0.651 82 G N 0.939 109.649 108.800 -0.150 0.000 4.765 82 G HA2 0.246 4.252 3.960 0.077 0.000 0.276 82 G HA3 0.246 4.252 3.960 0.077 0.000 0.276 82 G C 0.892 175.852 174.900 0.100 0.000 0.986 82 G CA 0.382 45.504 45.100 0.038 0.000 0.755 82 G HN 0.580 nan 8.290 nan 0.000 0.391 83 A N 0.858 123.675 122.820 -0.006 0.000 2.119 83 A HA 0.196 4.563 4.320 0.077 0.000 0.216 83 A C 2.179 179.713 177.584 -0.083 0.000 1.152 83 A CA 1.173 53.201 52.037 -0.015 0.000 0.708 83 A CB -0.346 18.651 19.000 -0.003 0.000 0.805 83 A HN 0.873 nan 8.150 nan 0.000 0.460 84 I N -4.119 116.352 120.570 -0.167 0.000 2.439 84 I HA -0.088 4.128 4.170 0.077 0.000 0.251 84 I C 2.144 178.203 176.117 -0.098 0.000 1.139 84 I CA 1.802 62.999 61.300 -0.171 0.000 1.438 84 I CB -0.201 37.653 38.000 -0.243 0.000 1.085 84 I HN 0.180 nan 8.210 nan 0.000 0.427 85 M N 1.724 121.296 119.600 -0.048 0.000 2.319 85 M HA 0.148 4.674 4.480 0.077 0.000 0.265 85 M C 2.180 178.482 176.300 0.004 0.000 1.068 85 M CA 1.712 57.011 55.300 -0.001 0.000 1.118 85 M CB -0.373 32.266 32.600 0.065 0.000 1.395 85 M HN 0.409 nan 8.290 nan 0.000 0.435 86 A N -0.558 122.266 122.820 0.006 0.000 2.014 86 A HA -0.032 4.334 4.320 0.077 0.000 0.218 86 A C 2.149 179.720 177.584 -0.022 0.000 1.163 86 A CA 0.939 52.976 52.037 0.000 0.000 0.652 86 A CB -0.808 18.198 19.000 0.009 0.000 0.808 86 A HN 0.521 nan 8.150 nan 0.000 0.449 87 L N -0.772 120.425 121.223 -0.044 0.000 2.027 87 L HA -0.159 4.227 4.340 0.077 0.000 0.206 87 L C 2.804 179.636 176.870 -0.063 0.000 1.074 87 L CA 1.462 56.265 54.840 -0.062 0.000 0.745 87 L CB -0.411 41.590 42.059 -0.097 0.000 0.898 87 L HN 0.405 nan 8.230 nan 0.000 0.433 88 R N -0.455 120.006 120.500 -0.066 0.000 2.096 88 R HA -0.207 4.179 4.340 0.077 0.000 0.240 88 R C 2.312 178.588 176.300 -0.040 0.000 1.139 88 R CA 1.823 57.887 56.100 -0.060 0.000 0.952 88 R CB -0.323 29.945 30.300 -0.053 0.000 0.854 88 R HN 0.411 nan 8.270 nan 0.000 0.436 89 R N -0.067 120.417 120.500 -0.027 0.000 2.081 89 R HA -0.075 4.311 4.340 0.077 0.000 0.235 89 R C 2.434 178.723 176.300 -0.018 0.000 1.131 89 R CA 0.912 57.000 56.100 -0.019 0.000 0.960 89 R CB -0.327 29.968 30.300 -0.008 0.000 0.856 89 R HN 0.151 nan 8.270 nan 0.000 0.436 90 R N 1.238 121.726 120.500 -0.020 0.000 2.075 90 R HA -0.050 4.336 4.340 0.077 0.000 0.232 90 R C 2.138 178.429 176.300 -0.016 0.000 1.126 90 R CA 1.280 57.370 56.100 -0.016 0.000 0.963 90 R CB -0.143 30.145 30.300 -0.019 0.000 0.858 90 R HN 0.257 nan 8.270 nan 0.000 0.435 91 L N -0.190 121.016 121.223 -0.028 0.000 2.209 91 L HA -0.029 4.357 4.340 0.077 0.000 0.207 91 L C 0.399 177.260 176.870 -0.015 0.000 1.094 91 L CA 0.476 55.297 54.840 -0.031 0.000 0.790 91 L CB -0.365 41.658 42.059 -0.060 0.000 0.932 91 L HN 0.195 nan 8.230 nan 0.000 0.447 92 D N 1.135 121.529 120.400 -0.009 0.000 2.737 92 D HA -0.204 4.482 4.640 0.077 0.000 0.238 92 D C -0.227 176.096 176.300 0.038 0.000 1.157 92 D CA 0.406 54.425 54.000 0.032 0.000 0.694 92 D CB -1.027 39.811 40.800 0.063 0.000 1.021 92 D HN 0.182 nan 8.370 nan 0.000 0.420 93 L N 2.146 123.337 121.223 -0.053 0.000 2.399 93 L HA 0.139 4.525 4.340 0.077 0.000 0.257 93 L C 1.487 178.263 176.870 -0.157 0.000 1.236 93 L CA -0.705 54.036 54.840 -0.165 0.000 1.144 93 L CB -0.558 41.382 42.059 -0.200 0.000 1.379 93 L HN 0.307 nan 8.230 nan 0.000 0.414 94 Y N 0.241 120.500 120.300 -0.069 0.000 2.516 94 Y HA 0.275 4.871 4.550 0.077 0.000 0.291 94 Y C 1.053 176.928 175.900 -0.042 0.000 1.131 94 Y CA -0.287 57.779 58.100 -0.057 0.000 1.281 94 Y CB -0.205 38.225 38.460 -0.049 0.000 1.013 94 Y HN 0.349 nan 8.280 nan 0.000 0.554 95 A N 1.752 124.381 122.820 -0.319 0.000 2.280 95 A HA 0.311 4.677 4.320 0.077 0.000 0.320 95 A C -0.792 176.711 177.584 -0.136 0.000 1.366 95 A CA -0.649 51.296 52.037 -0.152 0.000 0.938 95 A CB -0.555 18.309 19.000 -0.226 0.000 1.157 95 A HN 0.510 nan 8.150 nan 0.000 0.536 96 N N 2.024 120.690 118.700 -0.057 0.000 2.430 96 N HA 0.411 5.197 4.740 0.077 0.000 0.265 96 N C -0.987 174.504 175.510 -0.032 0.000 1.100 96 N CA 0.076 53.091 53.050 -0.059 0.000 0.961 96 N CB 0.860 39.327 38.487 -0.033 0.000 1.075 96 N HN 0.246 nan 8.380 nan 0.000 0.478 97 V N 4.846 124.737 119.914 -0.038 0.000 2.407 97 V HA 0.448 4.614 4.120 0.077 0.000 0.291 97 V C -0.136 175.971 176.094 0.022 0.000 1.018 97 V CA -0.691 61.612 62.300 0.005 0.000 0.842 97 V CB 1.231 33.069 31.823 0.024 0.000 0.996 97 V HN 0.664 nan 8.190 nan 0.000 0.426 98 R N 4.940 125.456 120.500 0.027 0.000 2.415 98 R HA 0.383 4.769 4.340 0.077 0.000 0.292 98 R C -2.907 173.413 176.300 0.033 0.000 1.295 98 R CA -1.665 54.451 56.100 0.027 0.000 1.137 98 R CB 2.145 32.452 30.300 0.013 0.000 1.135 98 R HN 0.438 nan 8.270 nan 0.000 0.560 99 P HA 0.127 nan 4.420 nan 0.000 0.276 99 P C -1.026 176.295 177.300 0.035 0.000 1.230 99 P CA -0.250 62.876 63.100 0.043 0.000 0.776 99 P CB 1.362 33.091 31.700 0.049 0.000 0.888 100 A N 3.199 126.039 122.820 0.034 0.000 2.409 100 A HA 0.536 4.903 4.320 0.077 0.000 0.300 100 A C -0.444 177.160 177.584 0.033 0.000 1.273 100 A CA -0.517 51.537 52.037 0.029 0.000 0.774 100 A CB 0.373 19.386 19.000 0.021 0.000 1.144 100 A HN 0.441 nan 8.150 nan 0.000 0.472 101 K N 2.022 122.441 120.400 0.032 0.000 2.378 101 K HA 0.539 4.905 4.320 0.077 0.000 0.252 101 K C -0.371 176.247 176.600 0.029 0.000 0.931 101 K CA -0.431 55.875 56.287 0.032 0.000 0.794 101 K CB 1.524 34.044 32.500 0.033 0.000 1.181 101 K HN 0.591 nan 8.250 nan 0.000 0.425 102 S N 2.893 118.609 115.700 0.027 0.000 2.558 102 S HA 0.098 4.614 4.470 0.077 0.000 0.291 102 S C -0.203 174.412 174.600 0.026 0.000 1.306 102 S CA -0.138 58.077 58.200 0.024 0.000 1.056 102 S CB 0.271 63.484 63.200 0.022 0.000 0.836 102 S HN 0.441 nan 8.310 nan 0.000 0.504 103 R N 1.887 122.402 120.500 0.026 0.000 2.795 103 R HA 0.401 4.787 4.340 0.077 0.000 0.275 103 R C -2.885 173.432 176.300 0.027 0.000 0.981 103 R CA -2.463 53.655 56.100 0.030 0.000 0.917 103 R CB 0.772 31.094 30.300 0.036 0.000 1.202 103 R HN 0.329 nan 8.270 nan 0.000 0.469 104 P HA 0.062 nan 4.420 nan 0.000 0.226 104 P C -0.182 177.134 177.300 0.028 0.000 1.783 104 P CA -0.015 63.100 63.100 0.024 0.000 0.980 104 P CB -0.044 31.669 31.700 0.021 0.000 1.967 105 V N -1.225 118.704 119.914 0.025 0.000 3.102 105 V HA 0.770 4.936 4.120 0.077 0.000 0.312 105 V C -2.759 173.344 176.094 0.015 0.000 1.135 105 V CA -3.014 59.300 62.300 0.023 0.000 1.022 105 V CB 1.854 33.693 31.823 0.026 0.000 1.056 105 V HN -0.048 nan 8.190 nan 0.000 0.436 106 P HA 0.375 nan 4.420 nan 0.000 0.271 106 P C 0.811 178.114 177.300 0.004 0.000 1.216 106 P CA 1.355 64.458 63.100 0.006 0.000 0.771 106 P CB 1.011 32.713 31.700 0.003 0.000 0.864 107 G N 1.587 110.389 108.800 0.004 0.000 2.199 107 G HA2 -0.247 3.759 3.960 0.077 0.000 0.254 107 G HA3 -0.247 3.759 3.960 0.077 0.000 0.254 107 G C 0.363 175.266 174.900 0.005 0.000 0.982 107 G CA 0.238 45.340 45.100 0.002 0.000 0.632 107 G HN 0.803 nan 8.290 nan 0.000 0.529 108 S N 0.360 116.064 115.700 0.008 0.000 2.439 108 S HA 0.549 5.065 4.470 0.077 0.000 0.282 108 S C 0.679 175.286 174.600 0.011 0.000 1.170 108 S CA -0.331 57.876 58.200 0.011 0.000 1.054 108 S CB 0.559 63.768 63.200 0.015 0.000 0.956 108 S HN 0.602 nan 8.310 nan 0.000 0.490 109 R N 5.774 126.281 120.500 0.012 0.000 2.401 109 R HA 0.283 4.669 4.340 0.077 0.000 0.299 109 R C -2.272 174.037 176.300 0.015 0.000 1.064 109 R CA -1.414 54.694 56.100 0.013 0.000 1.000 109 R CB 0.391 30.698 30.300 0.013 0.000 0.973 109 R HN 0.415 nan 8.270 nan 0.000 0.438 110 P HA 0.110 nan 4.420 nan 0.000 0.274 110 P C -0.025 177.285 177.300 0.016 0.000 1.237 110 P CA 0.332 63.441 63.100 0.015 0.000 0.793 110 P CB 0.959 32.666 31.700 0.012 0.000 0.977 111 G N -0.145 108.665 108.800 0.017 0.000 2.132 111 G HA2 -0.147 3.859 3.960 0.077 0.000 0.234 111 G HA3 -0.147 3.859 3.960 0.077 0.000 0.234 111 G C -0.295 174.620 174.900 0.025 0.000 0.989 111 G CA -0.150 44.961 45.100 0.018 0.000 0.676 111 G HN 0.522 nan 8.290 nan 0.000 0.522 112 V N 0.661 120.593 119.914 0.029 0.000 2.417 112 V HA 0.700 4.866 4.120 0.077 0.000 0.291 112 V C -0.474 175.644 176.094 0.040 0.000 1.024 112 V CA -0.480 61.843 62.300 0.038 0.000 0.861 112 V CB 1.947 33.792 31.823 0.036 0.000 0.985 112 V HN 0.276 nan 8.190 nan 0.000 0.436 113 D N 4.721 125.150 120.400 0.049 0.000 2.411 113 D HA 0.453 5.139 4.640 0.077 0.000 0.239 113 D C -1.140 175.198 176.300 0.064 0.000 1.307 113 D CA -0.198 53.831 54.000 0.049 0.000 0.930 113 D CB 1.278 42.103 40.800 0.041 0.000 1.395 113 D HN 0.460 nan 8.370 nan 0.000 0.536 114 L N -0.369 120.892 121.223 0.064 0.000 2.359 114 L HA 0.896 5.282 4.340 0.077 0.000 0.256 114 L C -1.324 175.581 176.870 0.059 0.000 1.026 114 L CA -1.008 53.877 54.840 0.075 0.000 0.828 114 L CB 2.074 44.188 42.059 0.090 0.000 1.406 114 L HN -0.120 nan 8.230 nan 0.000 0.413 115 V N 2.247 122.198 119.914 0.062 0.000 2.525 115 V HA 0.505 4.671 4.120 0.077 0.000 0.299 115 V C -0.330 175.792 176.094 0.047 0.000 1.034 115 V CA -0.377 61.954 62.300 0.052 0.000 0.863 115 V CB 1.598 33.455 31.823 0.057 0.000 0.999 115 V HN 0.592 nan 8.190 nan 0.000 0.423 116 I N 5.073 125.662 120.570 0.032 0.000 2.342 116 I HA 0.455 4.671 4.170 0.077 0.000 0.291 116 I C -0.210 175.927 176.117 0.032 0.000 1.010 116 I CA -0.378 60.937 61.300 0.024 0.000 1.308 116 I CB 1.591 39.593 38.000 0.002 0.000 1.400 116 I HN 0.281 nan 8.210 nan 0.000 0.488 117 V N 7.738 127.681 119.914 0.047 0.000 2.448 117 V HA 0.609 4.775 4.120 0.077 0.000 0.295 117 V C -0.150 175.988 176.094 0.073 0.000 1.025 117 V CA -0.673 61.660 62.300 0.056 0.000 0.859 117 V CB 1.940 33.802 31.823 0.065 0.000 0.988 117 V HN 0.945 nan 8.190 nan 0.000 0.431 118 R N 2.444 122.979 120.500 0.058 0.000 2.764 118 R HA 0.665 5.051 4.340 0.077 0.000 0.270 118 R C -0.677 175.663 176.300 0.066 0.000 1.014 118 R CA -0.967 55.169 56.100 0.061 0.000 0.904 118 R CB 1.232 31.539 30.300 0.011 0.000 1.236 118 R HN 0.723 nan 8.270 nan 0.000 0.466 119 E N 1.210 121.457 120.200 0.078 0.000 2.318 119 E HA 0.282 4.678 4.350 0.077 0.000 0.265 119 E C -0.820 175.812 176.600 0.054 0.000 1.069 119 E CA -0.909 55.551 56.400 0.100 0.000 0.893 119 E CB 0.776 30.547 29.700 0.119 0.000 1.076 119 E HN 0.520 nan 8.360 nan 0.000 0.414 120 N N 1.624 120.358 118.700 0.056 0.000 2.419 120 N HA 0.065 4.851 4.740 0.077 0.000 0.277 120 N C 0.385 175.902 175.510 0.012 0.000 1.006 120 N CA -0.087 52.976 53.050 0.022 0.000 0.923 120 N CB 1.787 40.272 38.487 -0.004 0.000 1.140 120 N HN 0.697 nan 8.380 nan 0.000 0.488 121 T N -1.605 112.946 114.554 -0.005 0.000 3.014 121 T HA -0.083 4.313 4.350 0.077 0.000 0.263 121 T C 1.305 175.930 174.700 -0.125 0.000 1.078 121 T CA 0.468 62.528 62.100 -0.068 0.000 1.135 121 T CB 0.031 68.936 68.868 0.061 0.000 0.895 121 T HN 0.469 nan 8.240 nan 0.000 0.480 122 E N 2.165 122.337 120.200 -0.047 0.000 2.187 122 E HA -0.147 4.249 4.350 0.077 0.000 0.199 122 E C 2.350 178.913 176.600 -0.062 0.000 1.004 122 E CA 1.580 57.960 56.400 -0.033 0.000 0.813 122 E CB -1.303 28.388 29.700 -0.014 0.000 0.736 122 E HN 0.656 nan 8.360 nan 0.000 0.468 123 G N 1.003 109.758 108.800 -0.076 0.000 2.443 123 G HA2 -0.090 3.916 3.960 0.077 0.000 0.219 123 G HA3 -0.090 3.916 3.960 0.077 0.000 0.219 123 G C 1.658 176.478 174.900 -0.133 0.000 1.131 123 G CA 0.534 45.592 45.100 -0.070 0.000 0.775 123 G HN 0.186 nan 8.290 nan 0.000 0.547 124 L N -1.707 119.343 121.223 -0.288 0.000 2.349 124 L HA 0.318 4.704 4.340 0.077 0.000 0.200 124 L C 0.090 176.744 176.870 -0.360 0.000 1.064 124 L CA 0.166 54.723 54.840 -0.470 0.000 0.821 124 L CB 0.281 41.787 42.059 -0.922 0.000 1.027 124 L HN 0.368 nan 8.230 nan 0.000 0.476 125 Y N -3.644 116.662 120.300 0.009 0.000 2.583 125 Y HA 0.445 5.051 4.550 0.094 0.000 0.330 125 Y C -0.947 174.958 175.900 0.010 0.000 1.185 125 Y CA -1.805 56.300 58.100 0.008 0.000 1.107 125 Y CB 0.040 38.504 38.460 0.006 0.000 1.344 125 Y HN -0.356 nan 8.280 nan 0.000 0.463 126 V N 2.448 122.489 119.914 0.212 0.000 2.455 126 V HA 0.190 4.356 4.120 0.077 0.000 0.273 126 V C 0.072 176.245 176.094 0.132 0.000 1.045 126 V CA -0.649 61.737 62.300 0.142 0.000 0.976 126 V CB 0.793 32.667 31.823 0.085 0.000 0.993 126 V HN 0.754 nan 8.190 nan 0.000 0.475 127 E N 3.848 124.119 120.200 0.119 0.000 2.265 127 E HA 0.173 4.569 4.350 0.077 0.000 0.272 127 E C -0.377 176.237 176.600 0.024 0.000 1.067 127 E CA -0.295 56.139 56.400 0.055 0.000 0.900 127 E CB 0.770 30.503 29.700 0.054 0.000 1.017 127 E HN 0.530 nan 8.360 nan 0.000 0.431 128 Q N 2.315 122.116 119.800 0.001 0.000 2.259 128 Q HA 0.166 4.553 4.340 0.077 0.000 0.246 128 Q C -0.743 175.247 176.000 -0.017 0.000 0.920 128 Q CA 0.170 55.972 55.803 -0.003 0.000 0.895 128 Q CB 1.010 29.744 28.738 -0.005 0.000 1.220 128 Q HN 0.396 nan 8.270 nan 0.000 0.439 129 E N 1.848 122.032 120.200 -0.026 0.000 2.212 129 E HA 0.585 4.981 4.350 0.077 0.000 0.268 129 E C -0.981 175.564 176.600 -0.091 0.000 0.902 129 E CA -0.804 55.567 56.400 -0.049 0.000 0.779 129 E CB 1.618 31.293 29.700 -0.041 0.000 1.172 129 E HN 0.356 nan 8.360 nan 0.000 0.409 130 R N 1.151 121.560 120.500 -0.150 0.000 2.725 130 R HA 0.492 4.878 4.340 0.077 0.000 0.277 130 R C -0.775 175.292 176.300 -0.387 0.000 0.987 130 R CA -0.776 55.135 56.100 -0.315 0.000 0.901 130 R CB 2.063 32.097 30.300 -0.443 0.000 1.207 130 R HN 0.271 nan 8.270 nan 0.000 0.463 131 R N 1.963 122.181 120.500 -0.470 0.000 2.476 131 R HA 0.395 4.781 4.340 0.077 0.000 0.305 131 R C -1.359 174.665 176.300 -0.460 0.000 0.965 131 R CA -0.570 55.308 56.100 -0.369 0.000 0.867 131 R CB 1.008 31.210 30.300 -0.163 0.000 1.176 131 R HN 0.696 nan 8.270 nan 0.000 0.447 132 Y N 6.556 126.856 120.300 -0.001 0.000 2.345 132 Y HA 0.257 4.797 4.550 -0.016 0.000 0.331 132 Y C 0.998 176.897 175.900 -0.001 0.000 0.959 132 Y CA -0.824 57.276 58.100 -0.001 0.000 1.204 132 Y CB 1.076 39.535 38.460 -0.002 0.000 1.135 132 Y HN 0.597 nan 8.280 nan 0.000 0.477 133 L N 0.429 121.729 121.223 0.130 0.000 5.891 133 L HA -0.444 3.942 4.340 0.077 0.000 0.053 133 L C 0.311 177.208 176.870 0.044 0.000 2.528 133 L CA 1.227 56.109 54.840 0.071 0.000 1.612 133 L CB -0.559 41.540 42.059 0.067 0.000 2.817 133 L HN 0.574 nan 8.230 nan 0.000 0.990 134 D N 0.549 120.972 120.400 0.040 0.000 2.460 134 D HA 0.363 5.049 4.640 0.077 0.000 0.229 134 D C -0.537 175.778 176.300 0.025 0.000 1.170 134 D CA 0.378 54.392 54.000 0.024 0.000 0.827 134 D CB 0.373 41.183 40.800 0.018 0.000 0.973 134 D HN 0.066 nan 8.370 nan 0.000 0.496 135 V N 0.764 120.703 119.914 0.040 0.000 2.531 135 V HA 0.714 4.880 4.120 0.077 0.000 0.301 135 V C -0.130 175.975 176.094 0.018 0.000 1.034 135 V CA -1.031 61.294 62.300 0.042 0.000 0.865 135 V CB 1.817 33.685 31.823 0.075 0.000 0.995 135 V HN 0.105 nan 8.190 nan 0.000 0.424 136 A N 6.080 128.896 122.820 -0.007 0.000 2.350 136 A HA 0.977 5.343 4.320 0.077 0.000 0.324 136 A C -0.928 176.642 177.584 -0.024 0.000 1.118 136 A CA -0.583 51.428 52.037 -0.044 0.000 0.783 136 A CB 1.130 20.100 19.000 -0.049 0.000 1.236 136 A HN 0.766 nan 8.150 nan 0.000 0.457 137 I N 1.208 121.753 120.570 -0.042 0.000 2.499 137 I HA 0.565 4.781 4.170 0.077 0.000 0.288 137 I C 0.153 176.252 176.117 -0.030 0.000 1.048 137 I CA -0.533 60.757 61.300 -0.016 0.000 1.062 137 I CB 2.190 40.202 38.000 0.021 0.000 1.238 137 I HN 0.696 nan 8.210 nan 0.000 0.426 138 A N 4.370 127.178 122.820 -0.020 0.000 2.288 138 A HA 0.578 4.944 4.320 0.077 0.000 0.320 138 A C -0.870 176.704 177.584 -0.016 0.000 1.217 138 A CA -0.629 51.396 52.037 -0.021 0.000 0.840 138 A CB 0.568 19.556 19.000 -0.019 0.000 1.179 138 A HN 0.627 nan 8.150 nan 0.000 0.504 139 D N 2.058 122.447 120.400 -0.019 0.000 2.343 139 D HA 0.435 5.121 4.640 0.077 0.000 0.255 139 D C 0.144 176.428 176.300 -0.026 0.000 1.187 139 D CA 0.714 54.699 54.000 -0.026 0.000 0.875 139 D CB 1.481 42.257 40.800 -0.039 0.000 1.136 139 D HN 0.612 nan 8.370 nan 0.000 0.469 140 A N 2.856 125.659 122.820 -0.027 0.000 2.249 140 A HA 0.483 4.849 4.320 0.077 0.000 0.314 140 A C -0.313 177.249 177.584 -0.037 0.000 1.290 140 A CA -0.633 51.388 52.037 -0.026 0.000 0.893 140 A CB 0.590 19.575 19.000 -0.025 0.000 1.165 140 A HN 0.345 nan 8.150 nan 0.000 0.530 141 V N 4.816 124.705 119.914 -0.041 0.000 2.384 141 V HA 0.394 4.560 4.120 0.077 0.000 0.287 141 V C -0.426 175.666 176.094 -0.004 0.000 1.020 141 V CA -0.471 61.778 62.300 -0.085 0.000 0.850 141 V CB 1.244 32.913 31.823 -0.257 0.000 0.987 141 V HN 0.703 nan 8.190 nan 0.000 0.436 142 I N 4.482 125.056 120.570 0.008 0.000 2.436 142 I HA 0.511 4.727 4.170 0.077 0.000 0.289 142 I C 0.240 176.409 176.117 0.087 0.000 1.010 142 I CA -0.023 61.327 61.300 0.083 0.000 1.098 142 I CB 2.049 40.106 38.000 0.094 0.000 1.266 142 I HN 0.754 nan 8.210 nan 0.000 0.434 143 S N 5.097 120.891 115.700 0.157 0.000 2.568 143 S HA 0.461 4.977 4.470 0.077 0.000 0.302 143 S C 0.810 175.479 174.600 0.115 0.000 1.082 143 S CA -0.753 57.527 58.200 0.134 0.000 1.009 143 S CB 2.848 66.172 63.200 0.208 0.000 1.069 143 S HN 0.661 nan 8.310 nan 0.000 0.500 144 K N 1.561 122.005 120.400 0.074 0.000 2.044 144 K HA -0.185 4.181 4.320 0.077 0.000 0.210 144 K C 2.099 178.719 176.600 0.033 0.000 1.049 144 K CA 1.746 58.061 56.287 0.047 0.000 0.927 144 K CB -0.294 32.223 32.500 0.028 0.000 0.713 144 K HN 0.744 nan 8.250 nan 0.000 0.443 145 K N 0.120 120.539 120.400 0.031 0.000 2.009 145 K HA -0.181 4.185 4.320 0.077 0.000 0.210 145 K C 2.001 178.581 176.600 -0.034 0.000 1.049 145 K CA 1.497 57.781 56.287 -0.006 0.000 0.929 145 K CB -0.271 32.224 32.500 -0.007 0.000 0.714 145 K HN 0.228 nan 8.250 nan 0.000 0.440 146 A N 0.756 123.581 122.820 0.008 0.000 1.908 146 A HA -0.158 4.208 4.320 0.077 0.000 0.218 146 A C 2.195 179.800 177.584 0.036 0.000 1.181 146 A CA 2.224 54.255 52.037 -0.010 0.000 0.627 146 A CB -0.642 18.410 19.000 0.085 0.000 0.818 146 A HN 0.437 nan 8.150 nan 0.000 0.445 147 S N -0.566 115.193 115.700 0.097 0.000 2.368 147 S HA -0.143 4.373 4.470 0.077 0.000 0.224 147 S C 1.839 176.430 174.600 -0.016 0.000 1.029 147 S CA 1.338 59.601 58.200 0.106 0.000 0.988 147 S CB -0.311 62.945 63.200 0.093 0.000 0.838 147 S HN 0.695 nan 8.310 nan 0.000 0.462 148 E N 1.163 121.346 120.200 -0.028 0.000 2.033 148 E HA -0.257 4.139 4.350 0.077 0.000 0.199 148 E C 2.290 178.875 176.600 -0.025 0.000 1.011 148 E CA 1.688 58.068 56.400 -0.033 0.000 0.815 148 E CB -0.131 29.554 29.700 -0.024 0.000 0.755 148 E HN 0.537 nan 8.360 nan 0.000 0.451 149 R N 0.168 120.625 120.500 -0.072 0.000 2.115 149 R HA -0.077 4.309 4.340 0.077 0.000 0.230 149 R C 2.206 178.550 176.300 0.072 0.000 1.111 149 R CA 1.134 57.178 56.100 -0.093 0.000 0.976 149 R CB -0.507 29.511 30.300 -0.470 0.000 0.870 149 R HN 0.124 nan 8.270 nan 0.000 0.445 150 I N 1.530 122.145 120.570 0.075 0.000 2.353 150 I HA 0.044 4.260 4.170 0.077 0.000 0.248 150 I C 2.100 178.282 176.117 0.108 0.000 1.119 150 I CA 1.290 62.703 61.300 0.187 0.000 1.417 150 I CB -0.540 37.596 38.000 0.227 0.000 1.078 150 I HN 0.301 nan 8.210 nan 0.000 0.421 151 G N -0.168 108.643 108.800 0.019 0.000 2.414 151 G HA2 -0.282 3.724 3.960 0.077 0.000 0.215 151 G HA3 -0.282 3.724 3.960 0.077 0.000 0.215 151 G C 1.890 176.734 174.900 -0.094 0.000 1.188 151 G CA 0.753 45.809 45.100 -0.073 0.000 0.783 151 G HN 0.315 nan 8.290 nan 0.000 0.537 152 R N 0.465 120.946 120.500 -0.032 0.000 2.103 152 R HA -0.115 4.271 4.340 0.077 0.000 0.242 152 R C 2.862 179.151 176.300 -0.019 0.000 1.142 152 R CA 1.715 57.811 56.100 -0.006 0.000 0.960 152 R CB -0.375 30.006 30.300 0.136 0.000 0.858 152 R HN 0.326 nan 8.270 nan 0.000 0.439 153 A N 0.326 123.191 122.820 0.075 0.000 1.873 153 A HA -0.087 4.279 4.320 0.077 0.000 0.215 153 A C 2.336 179.930 177.584 0.016 0.000 1.186 153 A CA 1.622 53.715 52.037 0.093 0.000 0.616 153 A CB -0.799 18.305 19.000 0.173 0.000 0.823 153 A HN 0.529 nan 8.150 nan 0.000 0.442 154 A N -0.402 122.414 122.820 -0.007 0.000 1.902 154 A HA -0.053 4.313 4.320 0.077 0.000 0.217 154 A C 2.157 179.670 177.584 -0.117 0.000 1.181 154 A CA 1.570 53.589 52.037 -0.030 0.000 0.623 154 A CB -0.588 18.408 19.000 -0.007 0.000 0.818 154 A HN 0.463 nan 8.150 nan 0.000 0.443 155 L N -0.931 120.120 121.223 -0.286 0.000 2.093 155 L HA -0.142 4.244 4.340 0.077 0.000 0.208 155 L C 2.816 179.432 176.870 -0.424 0.000 1.085 155 L CA 1.049 55.554 54.840 -0.559 0.000 0.755 155 L CB -0.351 40.945 42.059 -1.272 0.000 0.904 155 L HN 0.328 nan 8.230 nan 0.000 0.435 156 R N -0.294 120.072 120.500 -0.222 0.000 2.092 156 R HA -0.104 4.282 4.340 0.077 0.000 0.231 156 R C 2.175 178.505 176.300 0.049 0.000 1.119 156 R CA 1.039 57.169 56.100 0.049 0.000 0.970 156 R CB -0.352 30.030 30.300 0.136 0.000 0.864 156 R HN 0.261 nan 8.270 nan 0.000 0.440 157 I N 1.236 121.820 120.570 0.022 0.000 2.163 157 I HA -0.222 3.994 4.170 0.077 0.000 0.243 157 I C 2.598 178.734 176.117 0.031 0.000 1.085 157 I CA 1.415 62.739 61.300 0.040 0.000 1.347 157 I CB -1.548 36.477 38.000 0.042 0.000 1.044 157 I HN 0.101 nan 8.210 nan 0.000 0.408 158 A N 0.032 122.851 122.820 -0.001 0.000 1.933 158 A HA -0.238 4.128 4.320 0.077 0.000 0.218 158 A C 2.373 179.977 177.584 0.033 0.000 1.175 158 A CA 1.770 53.813 52.037 0.009 0.000 0.628 158 A CB -0.700 18.286 19.000 -0.024 0.000 0.814 158 A HN 0.507 nan 8.150 nan 0.000 0.444 159 E N -0.743 119.487 120.200 0.049 0.000 2.106 159 E HA -0.108 4.289 4.350 0.077 0.000 0.192 159 E C 1.625 178.274 176.600 0.082 0.000 0.984 159 E CA 0.788 57.250 56.400 0.104 0.000 0.806 159 E CB -0.261 29.562 29.700 0.204 0.000 0.750 159 E HN 0.536 nan 8.360 nan 0.000 0.458 160 G N 0.611 109.454 108.800 0.072 0.000 3.379 160 G HA2 0.062 4.068 3.960 0.077 0.000 0.253 160 G HA3 0.062 4.068 3.960 0.077 0.000 0.253 160 G C -0.044 174.884 174.900 0.047 0.000 1.262 160 G CA -0.249 44.886 45.100 0.058 0.000 0.959 160 G HN -0.015 nan 8.290 nan 0.000 0.524 161 R N -0.921 119.607 120.500 0.046 0.000 2.673 161 R HA 0.320 4.706 4.340 0.077 0.000 0.281 161 R C -2.036 174.286 176.300 0.038 0.000 0.991 161 R CA -1.767 54.358 56.100 0.041 0.000 0.896 161 R CB 2.208 32.534 30.300 0.044 0.000 1.201 161 R HN -0.173 nan 8.270 nan 0.000 0.457 162 P HA -0.176 nan 4.420 nan 0.000 0.216 162 P C 0.687 178.004 177.300 0.029 0.000 1.153 162 P CA 1.223 64.340 63.100 0.028 0.000 0.858 162 P CB 0.274 31.989 31.700 0.024 0.000 0.789 163 R N -0.357 120.162 120.500 0.032 0.000 2.148 163 R HA 0.004 4.390 4.340 0.077 0.000 0.223 163 R C 0.506 176.825 176.300 0.033 0.000 1.088 163 R CA 0.545 56.664 56.100 0.032 0.000 0.985 163 R CB -0.632 29.691 30.300 0.039 0.000 0.880 163 R HN 0.204 nan 8.270 nan 0.000 0.451 164 K N 1.492 121.914 120.400 0.037 0.000 3.730 164 K HA -0.134 4.233 4.320 0.077 0.000 0.276 164 K C -0.770 175.847 176.600 0.029 0.000 0.904 164 K CA 0.911 57.221 56.287 0.038 0.000 0.741 164 K CB -1.759 30.765 32.500 0.040 0.000 1.542 164 K HN 0.198 nan 8.250 nan 0.000 0.446 165 T N 0.978 115.553 114.554 0.035 0.000 2.921 165 T HA 0.567 4.964 4.350 0.077 0.000 0.297 165 T C -0.782 173.944 174.700 0.044 0.000 1.013 165 T CA -0.748 61.369 62.100 0.029 0.000 0.990 165 T CB 1.703 70.607 68.868 0.060 0.000 1.023 165 T HN 0.314 nan 8.240 nan 0.000 0.447 166 L N 3.582 124.795 121.223 -0.015 0.000 2.385 166 L HA 0.561 4.947 4.340 0.077 0.000 0.273 166 L C -1.079 175.751 176.870 -0.066 0.000 0.990 166 L CA -0.386 54.458 54.840 0.007 0.000 0.821 166 L CB 1.362 43.398 42.059 -0.037 0.000 1.279 166 L HN 0.658 nan 8.230 nan 0.000 0.412 167 H N 5.808 124.943 119.070 0.109 0.000 2.466 167 H HA 0.473 5.075 4.556 0.076 0.000 0.338 167 H C -0.839 174.558 175.328 0.115 0.000 1.091 167 H CA -0.438 55.692 56.048 0.135 0.000 1.207 167 H CB 2.070 31.963 29.762 0.218 0.000 1.466 167 H HN 0.523 nan 8.280 nan 0.000 0.493 168 I N 2.727 123.426 120.570 0.216 0.000 2.306 168 I HA 0.244 4.460 4.170 0.077 0.000 0.288 168 I C 0.361 176.676 176.117 0.329 0.000 1.036 168 I CA -0.495 60.948 61.300 0.238 0.000 1.221 168 I CB 0.962 39.048 38.000 0.144 0.000 1.385 168 I HN 0.460 nan 8.210 nan 0.000 0.472 169 A N 7.696 130.680 122.820 0.273 0.000 2.260 169 A HA 0.578 4.944 4.320 0.077 0.000 0.308 169 A C -0.288 177.405 177.584 0.182 0.000 1.254 169 A CA -0.288 51.836 52.037 0.145 0.000 0.874 169 A CB 0.040 19.055 19.000 0.025 0.000 1.153 169 A HN 0.845 nan 8.150 nan 0.000 0.527 170 H N 0.419 119.557 119.070 0.112 0.000 2.941 170 H HA 0.561 5.162 4.556 0.075 0.000 0.344 170 H C -1.256 174.102 175.328 0.050 0.000 1.235 170 H CA -1.050 55.063 56.048 0.108 0.000 1.149 170 H CB 1.515 31.394 29.762 0.194 0.000 1.885 170 H HN 0.458 nan 8.280 nan 0.000 0.558 171 K N 0.397 120.892 120.400 0.159 0.000 3.084 171 K HA 0.343 4.709 4.320 0.077 0.000 0.210 171 K C 0.722 177.444 176.600 0.205 0.000 1.137 171 K CA -0.052 56.294 56.287 0.098 0.000 1.010 171 K CB 0.765 33.280 32.500 0.026 0.000 0.806 171 K HN 0.623 nan 8.250 nan 0.000 0.460 172 A N 1.451 124.536 122.820 0.442 0.000 2.070 172 A HA -0.195 4.171 4.320 0.077 0.000 0.220 172 A C 1.778 179.456 177.584 0.157 0.000 1.159 172 A CA 1.542 53.719 52.037 0.234 0.000 0.656 172 A CB -0.370 18.683 19.000 0.089 0.000 0.800 172 A HN 0.526 nan 8.150 nan 0.000 0.453 173 N N 0.407 119.211 118.700 0.173 0.000 2.309 173 N HA -0.116 4.670 4.740 0.077 0.000 0.182 173 N C 1.180 176.727 175.510 0.063 0.000 1.018 173 N CA 2.140 55.251 53.050 0.101 0.000 0.876 173 N CB -0.557 37.982 38.487 0.086 0.000 0.972 173 N HN 0.732 nan 8.380 nan 0.000 0.434 174 V N -3.999 115.950 119.914 0.058 0.000 3.562 174 V HA 0.415 4.581 4.120 0.077 0.000 0.270 174 V C 0.739 176.854 176.094 0.035 0.000 1.418 174 V CA -0.184 62.138 62.300 0.036 0.000 1.033 174 V CB -0.062 31.774 31.823 0.023 0.000 0.820 174 V HN 0.022 nan 8.190 nan 0.000 0.441 175 L N 2.663 123.914 121.223 0.047 0.000 2.679 175 L HA 0.457 4.843 4.340 0.077 0.000 0.238 175 L C -1.625 175.276 176.870 0.052 0.000 1.330 175 L CA -1.279 53.586 54.840 0.041 0.000 0.935 175 L CB 1.644 43.722 42.059 0.032 0.000 1.243 175 L HN 0.067 nan 8.230 nan 0.000 0.484 176 P HA -0.136 nan 4.420 nan 0.000 0.222 176 P C 1.357 178.678 177.300 0.036 0.000 1.147 176 P CA 1.147 64.272 63.100 0.042 0.000 0.790 176 P CB 0.569 32.288 31.700 0.031 0.000 0.780 177 L N -0.607 120.635 121.223 0.032 0.000 2.145 177 L HA -0.023 4.363 4.340 0.077 0.000 0.201 177 L C 2.823 179.716 176.870 0.038 0.000 1.075 177 L CA 1.997 56.854 54.840 0.028 0.000 0.773 177 L CB -1.621 40.449 42.059 0.018 0.000 0.936 177 L HN 0.080 nan 8.230 nan 0.000 0.451 178 T N -3.427 111.150 114.554 0.039 0.000 2.735 178 T HA -0.109 4.287 4.350 0.077 0.000 0.256 178 T C 1.869 176.621 174.700 0.087 0.000 1.042 178 T CA 0.427 62.555 62.100 0.047 0.000 1.147 178 T CB -0.277 68.604 68.868 0.021 0.000 0.865 178 T HN 0.091 nan 8.240 nan 0.000 0.421 179 Q N 1.122 120.973 119.800 0.084 0.000 2.224 179 Q HA 0.078 4.464 4.340 0.077 0.000 0.203 179 Q C 2.616 178.720 176.000 0.173 0.000 0.970 179 Q CA 1.586 57.472 55.803 0.140 0.000 0.865 179 Q CB -0.907 27.909 28.738 0.130 0.000 0.922 179 Q HN 0.734 nan 8.270 nan 0.000 0.445 180 G N 1.034 109.893 108.800 0.098 0.000 2.394 180 G HA2 -0.182 3.825 3.960 0.077 0.000 0.215 180 G HA3 -0.182 3.825 3.960 0.077 0.000 0.215 180 G C 1.485 176.414 174.900 0.049 0.000 1.165 180 G CA 0.109 45.237 45.100 0.047 0.000 0.784 180 G HN 0.261 nan 8.290 nan 0.000 0.535 181 L N -0.555 120.712 121.223 0.074 0.000 2.042 181 L HA -0.065 4.321 4.340 0.077 0.000 0.210 181 L C 2.571 179.497 176.870 0.094 0.000 1.076 181 L CA 1.742 56.624 54.840 0.070 0.000 0.749 181 L CB -0.333 41.773 42.059 0.078 0.000 0.893 181 L HN 0.301 nan 8.230 nan 0.000 0.432 182 F N 0.091 120.043 119.950 0.003 0.000 2.075 182 F HA -0.285 4.289 4.527 0.078 0.000 0.297 182 F C 2.354 178.150 175.800 -0.007 0.000 1.113 182 F CA 1.600 59.606 58.000 0.011 0.000 1.218 182 F CB -0.422 38.597 39.000 0.031 0.000 0.984 182 F HN -0.050 nan 8.300 nan 0.000 0.472 183 L N 0.267 121.500 121.223 0.017 0.000 1.971 183 L HA -0.302 4.084 4.340 0.077 0.000 0.215 183 L C 2.112 178.874 176.870 -0.180 0.000 1.072 183 L CA 2.402 57.156 54.840 -0.143 0.000 0.758 183 L CB -0.850 41.093 42.059 -0.194 0.000 0.889 183 L HN 0.201 nan 8.230 nan 0.000 0.433 184 D N -1.002 119.331 120.400 -0.112 0.000 2.117 184 D HA -0.148 4.538 4.640 0.077 0.000 0.197 184 D C 2.046 178.287 176.300 -0.097 0.000 0.987 184 D CA 1.731 55.678 54.000 -0.088 0.000 0.829 184 D CB -0.325 40.446 40.800 -0.049 0.000 0.961 184 D HN 0.372 nan 8.370 nan 0.000 0.460 185 T N 0.795 115.282 114.554 -0.112 0.000 2.674 185 T HA -0.098 4.298 4.350 0.077 0.000 0.265 185 T C 2.322 176.929 174.700 -0.156 0.000 1.039 185 T CA 1.059 63.093 62.100 -0.110 0.000 1.150 185 T CB -0.480 68.335 68.868 -0.088 0.000 0.864 185 T HN -0.018 nan 8.240 nan 0.000 0.427 186 V N 1.659 121.402 119.914 -0.285 0.000 2.332 186 V HA -0.210 3.956 4.120 0.077 0.000 0.248 186 V C 2.436 178.435 176.094 -0.159 0.000 1.055 186 V CA 1.619 63.750 62.300 -0.280 0.000 1.038 186 V CB -0.604 30.941 31.823 -0.462 0.000 0.651 186 V HN 0.467 nan 8.190 nan 0.000 0.450 187 K N -0.431 119.884 120.400 -0.141 0.000 2.152 187 K HA -0.177 4.189 4.320 0.077 0.000 0.206 187 K C 2.249 178.824 176.600 -0.042 0.000 1.048 187 K CA 1.274 57.513 56.287 -0.080 0.000 0.933 187 K CB -0.149 32.306 32.500 -0.075 0.000 0.721 187 K HN 0.444 nan 8.250 nan 0.000 0.447 188 E N 0.286 120.460 120.200 -0.044 0.000 2.072 188 E HA -0.134 4.262 4.350 0.077 0.000 0.191 188 E C 2.153 178.763 176.600 0.017 0.000 0.985 188 E CA 1.498 57.889 56.400 -0.015 0.000 0.801 188 E CB -0.121 29.567 29.700 -0.020 0.000 0.750 188 E HN 0.261 nan 8.360 nan 0.000 0.452 189 V N -0.963 118.961 119.914 0.018 0.000 2.809 189 V HA 0.043 4.209 4.120 0.077 0.000 0.256 189 V C 2.251 178.457 176.094 0.188 0.000 1.080 189 V CA 1.440 63.796 62.300 0.093 0.000 1.102 189 V CB -0.825 31.044 31.823 0.077 0.000 0.705 189 V HN 0.110 nan 8.190 nan 0.000 0.475 190 A N 0.546 123.420 122.820 0.090 0.000 2.070 190 A HA -0.118 4.248 4.320 0.077 0.000 0.220 190 A C 2.253 179.936 177.584 0.166 0.000 1.159 190 A CA 1.767 53.873 52.037 0.115 0.000 0.656 190 A CB -0.534 18.471 19.000 0.010 0.000 0.800 190 A HN 0.622 nan 8.150 nan 0.000 0.453 191 K N -0.449 120.015 120.400 0.107 0.000 2.283 191 K HA -0.116 4.250 4.320 0.077 0.000 0.202 191 K C 0.796 177.430 176.600 0.056 0.000 1.048 191 K CA 1.336 57.663 56.287 0.067 0.000 0.948 191 K CB -0.165 32.353 32.500 0.031 0.000 0.742 191 K HN 0.405 nan 8.250 nan 0.000 0.458 192 D N -0.554 119.897 120.400 0.084 0.000 2.371 192 D HA -0.039 4.647 4.640 0.077 0.000 0.221 192 D C -0.501 175.595 176.300 -0.340 0.000 0.986 192 D CA 0.732 54.666 54.000 -0.109 0.000 0.899 192 D CB 0.190 40.901 40.800 -0.149 0.000 0.902 192 D HN 0.066 nan 8.370 nan 0.000 0.530 193 F N -0.203 119.744 119.950 -0.005 0.000 2.523 193 F HA 0.264 4.837 4.527 0.077 0.000 0.322 193 F C -1.612 174.186 175.800 -0.004 0.000 1.361 193 F CA -1.572 56.427 58.000 -0.001 0.000 1.151 193 F CB 1.512 40.513 39.000 0.002 0.000 1.391 193 F HN -0.123 nan 8.300 nan 0.000 0.566 194 P HA -0.128 nan 4.420 nan 0.000 0.223 194 P C 1.560 178.895 177.300 0.059 0.000 1.151 194 P CA 0.883 64.017 63.100 0.056 0.000 0.787 194 P CB 0.600 32.309 31.700 0.017 0.000 0.788 195 L N -0.734 120.533 121.223 0.073 0.000 2.291 195 L HA 0.014 4.400 4.340 0.077 0.000 0.214 195 L C 1.153 178.065 176.870 0.070 0.000 1.120 195 L CA 0.706 55.584 54.840 0.063 0.000 0.799 195 L CB -1.054 41.043 42.059 0.064 0.000 0.925 195 L HN -0.219 nan 8.230 nan 0.000 0.446 196 V N 0.841 120.814 119.914 0.099 0.000 2.498 196 V HA 0.180 4.346 4.120 0.077 0.000 0.279 196 V C 0.370 176.482 176.094 0.031 0.000 1.048 196 V CA -0.880 61.459 62.300 0.065 0.000 0.967 196 V CB 1.186 33.048 31.823 0.065 0.000 0.988 196 V HN 0.252 nan 8.190 nan 0.000 0.473 197 N N 4.546 123.249 118.700 0.005 0.000 2.411 197 N HA 0.212 4.998 4.740 0.077 0.000 0.259 197 N C -0.914 174.557 175.510 -0.064 0.000 1.103 197 N CA 0.038 53.075 53.050 -0.022 0.000 0.954 197 N CB 1.164 39.638 38.487 -0.023 0.000 1.085 197 N HN 0.393 nan 8.380 nan 0.000 0.485 198 V N 4.414 124.287 119.914 -0.068 0.000 2.378 198 V HA 0.371 4.537 4.120 0.077 0.000 0.288 198 V C -0.210 175.811 176.094 -0.122 0.000 1.016 198 V CA -0.767 61.473 62.300 -0.099 0.000 0.840 198 V CB 1.301 33.089 31.823 -0.058 0.000 0.994 198 V HN 0.584 nan 8.190 nan 0.000 0.431 199 Q N 2.770 122.436 119.800 -0.222 0.000 2.387 199 Q HA 0.539 4.925 4.340 0.077 0.000 0.273 199 Q C -1.206 174.782 176.000 -0.022 0.000 1.089 199 Q CA -0.753 54.953 55.803 -0.162 0.000 0.824 199 Q CB 3.123 31.683 28.738 -0.297 0.000 1.367 199 Q HN 0.989 nan 8.270 nan 0.000 0.443 200 D N -0.013 120.447 120.400 0.100 0.000 2.269 200 D HA 0.752 5.438 4.640 0.077 0.000 0.244 200 D C -0.625 175.858 176.300 0.305 0.000 0.992 200 D CA -0.653 53.487 54.000 0.234 0.000 0.894 200 D CB 1.797 42.721 40.800 0.206 0.000 1.248 200 D HN 0.428 nan 8.370 nan 0.000 0.468 201 I N 0.657 121.411 120.570 0.307 0.000 2.680 201 I HA 0.220 4.436 4.170 0.077 0.000 0.291 201 I C -1.208 174.789 176.117 -0.199 0.000 1.244 201 I CA -1.110 60.268 61.300 0.130 0.000 1.042 201 I CB 1.385 39.497 38.000 0.187 0.000 1.277 201 I HN 0.403 nan 8.210 nan 0.000 0.423 202 I N 7.751 128.154 120.570 -0.279 0.000 2.742 202 I HA -0.043 4.173 4.170 0.077 0.000 0.287 202 I C 1.601 177.580 176.117 -0.229 0.000 1.186 202 I CA 0.541 61.603 61.300 -0.397 0.000 1.417 202 I CB 0.825 38.718 38.000 -0.178 0.000 1.377 202 I HN 0.580 nan 8.210 nan 0.000 0.556 203 V N 6.536 126.313 119.914 -0.228 0.000 2.363 203 V HA -0.325 3.841 4.120 0.077 0.000 0.254 203 V C 1.889 177.919 176.094 -0.107 0.000 1.074 203 V CA 2.461 64.681 62.300 -0.135 0.000 1.069 203 V CB -0.275 31.486 31.823 -0.103 0.000 0.659 203 V HN 0.788 nan 8.190 nan 0.000 0.455 204 D N -0.124 120.219 120.400 -0.093 0.000 2.104 204 D HA -0.175 4.511 4.640 0.077 0.000 0.194 204 D C 2.032 178.299 176.300 -0.056 0.000 0.994 204 D CA 1.817 55.778 54.000 -0.065 0.000 0.830 204 D CB -0.513 40.257 40.800 -0.050 0.000 0.959 204 D HN 0.586 nan 8.370 nan 0.000 0.452 205 N N -0.110 118.558 118.700 -0.053 0.000 2.223 205 N HA -0.131 4.655 4.740 0.077 0.000 0.185 205 N C 1.783 177.272 175.510 -0.034 0.000 1.016 205 N CA 0.855 53.889 53.050 -0.027 0.000 0.863 205 N CB -0.501 37.981 38.487 -0.008 0.000 0.983 205 N HN 0.198 nan 8.380 nan 0.000 0.429 206 C N -0.081 119.170 119.300 -0.081 0.000 2.429 206 C HA 0.143 4.649 4.460 0.077 0.000 0.277 206 C C 2.712 177.593 174.990 -0.182 0.000 1.262 206 C CA 1.215 60.130 59.018 -0.171 0.000 1.733 206 C CB -1.575 26.030 27.740 -0.225 0.000 2.010 206 C HN 0.546 nan 8.230 nan 0.000 0.483 207 A N -0.204 122.542 122.820 -0.123 0.000 1.883 207 A HA -0.157 4.209 4.320 0.077 0.000 0.217 207 A C 2.299 179.847 177.584 -0.060 0.000 1.186 207 A CA 2.683 54.663 52.037 -0.095 0.000 0.624 207 A CB -1.357 17.601 19.000 -0.071 0.000 0.822 207 A HN 0.629 nan 8.150 nan 0.000 0.444 208 T N -0.193 114.338 114.554 -0.038 0.000 2.746 208 T HA -0.141 4.255 4.350 0.077 0.000 0.267 208 T C 2.092 176.798 174.700 0.010 0.000 1.039 208 T CA 1.558 63.650 62.100 -0.012 0.000 1.142 208 T CB -0.228 68.637 68.868 -0.004 0.000 0.866 208 T HN 0.417 nan 8.240 nan 0.000 0.444 209 Q N 0.732 120.549 119.800 0.028 0.000 2.119 209 Q HA 0.127 4.513 4.340 0.077 0.000 0.201 209 Q C 2.455 178.537 176.000 0.138 0.000 0.972 209 Q CA 0.934 56.806 55.803 0.115 0.000 0.847 209 Q CB -0.693 28.194 28.738 0.248 0.000 0.903 209 Q HN 0.495 nan 8.270 nan 0.000 0.433 210 L N -0.245 120.988 121.223 0.016 0.000 2.131 210 L HA -0.161 4.225 4.340 0.077 0.000 0.210 210 L C 2.290 179.174 176.870 0.023 0.000 1.092 210 L CA 0.639 55.478 54.840 -0.002 0.000 0.759 210 L CB -0.398 41.591 42.059 -0.117 0.000 0.903 210 L HN 0.025 nan 8.230 nan 0.000 0.435 211 V N -0.567 119.353 119.914 0.010 0.000 2.323 211 V HA -0.241 3.926 4.120 0.077 0.000 0.244 211 V C 2.282 178.389 176.094 0.021 0.000 1.041 211 V CA 1.776 64.082 62.300 0.009 0.000 1.025 211 V CB -0.279 31.543 31.823 -0.001 0.000 0.656 211 V HN 0.384 nan 8.190 nan 0.000 0.451 212 M N -0.625 118.993 119.600 0.030 0.000 2.325 212 M HA 0.103 4.629 4.480 0.077 0.000 0.265 212 M C 0.855 177.175 176.300 0.034 0.000 1.094 212 M CA 1.381 56.697 55.300 0.027 0.000 1.161 212 M CB 0.076 32.690 32.600 0.024 0.000 1.358 212 M HN 0.110 nan 8.290 nan 0.000 0.446 213 R N 0.525 121.059 120.500 0.057 0.000 2.701 213 R HA 0.231 4.617 4.340 0.077 0.000 0.281 213 R C -2.166 174.190 176.300 0.093 0.000 1.367 213 R CA -1.073 55.054 56.100 0.046 0.000 1.510 213 R CB 0.402 30.706 30.300 0.007 0.000 1.306 213 R HN 0.069 nan 8.270 nan 0.000 0.682 214 P HA -0.211 nan 4.420 nan 0.000 0.222 214 P C 1.043 178.424 177.300 0.134 0.000 1.147 214 P CA 1.210 64.413 63.100 0.171 0.000 0.790 214 P CB 0.330 32.085 31.700 0.092 0.000 0.780 215 E N 1.942 122.170 120.200 0.047 0.000 2.204 215 E HA -0.208 4.188 4.350 0.077 0.000 0.195 215 E C 1.854 178.426 176.600 -0.046 0.000 0.990 215 E CA 0.961 57.367 56.400 0.010 0.000 0.821 215 E CB -0.888 28.811 29.700 -0.002 0.000 0.750 215 E HN 0.415 nan 8.360 nan 0.000 0.477 216 R N -0.349 120.053 120.500 -0.164 0.000 2.307 216 R HA 0.038 4.424 4.340 0.077 0.000 0.199 216 R C -0.136 175.882 176.300 -0.470 0.000 1.000 216 R CA 0.137 56.035 56.100 -0.336 0.000 1.023 216 R CB -0.294 29.734 30.300 -0.453 0.000 0.908 216 R HN 0.021 nan 8.270 nan 0.000 0.473 217 Y N -0.006 120.283 120.300 -0.018 0.000 2.387 217 Y HA 0.267 4.864 4.550 0.078 0.000 0.336 217 Y C 0.308 176.234 175.900 0.043 0.000 1.067 217 Y CA -1.203 56.894 58.100 -0.006 0.000 1.114 217 Y CB 1.834 40.252 38.460 -0.072 0.000 1.208 217 Y HN -0.067 nan 8.280 nan 0.000 0.458 218 D N 0.488 121.036 120.400 0.247 0.000 3.136 218 D HA 0.172 4.858 4.640 0.077 0.000 0.254 218 D C -0.854 175.536 176.300 0.151 0.000 1.563 218 D CA 0.606 54.701 54.000 0.159 0.000 1.225 218 D CB 0.445 41.316 40.800 0.117 0.000 1.079 218 D HN 0.177 nan 8.370 nan 0.000 0.314 219 V N 2.000 122.007 119.914 0.156 0.000 2.435 219 V HA 0.460 4.626 4.120 0.077 0.000 0.290 219 V C -0.145 176.044 176.094 0.159 0.000 1.030 219 V CA -0.580 61.792 62.300 0.120 0.000 0.881 219 V CB 1.614 33.481 31.823 0.073 0.000 0.983 219 V HN 0.159 nan 8.190 nan 0.000 0.445 220 I N 4.776 125.416 120.570 0.117 0.000 2.410 220 I HA 0.451 4.667 4.170 0.077 0.000 0.286 220 I C -0.494 175.684 176.117 0.101 0.000 1.009 220 I CA -0.691 60.678 61.300 0.114 0.000 1.111 220 I CB 1.994 40.008 38.000 0.023 0.000 1.262 220 I HN 0.368 nan 8.210 nan 0.000 0.443 221 V N 6.060 126.056 119.914 0.135 0.000 2.472 221 V HA 0.699 4.865 4.120 0.077 0.000 0.290 221 V C -0.142 176.111 176.094 0.266 0.000 1.037 221 V CA 0.303 62.709 62.300 0.177 0.000 0.908 221 V CB 1.939 33.859 31.823 0.161 0.000 0.985 221 V HN 0.893 nan 8.190 nan 0.000 0.454 222 T N 3.374 118.069 114.554 0.235 0.000 2.731 222 T HA 0.389 4.785 4.350 0.077 0.000 0.300 222 T C -0.343 174.257 174.700 -0.167 0.000 1.283 222 T CA -0.203 61.957 62.100 0.100 0.000 1.005 222 T CB 1.895 70.770 68.868 0.013 0.000 1.420 222 T HN 0.696 nan 8.240 nan 0.000 0.503 223 T N 2.124 116.405 114.554 -0.454 0.000 2.882 223 T HA 0.357 4.753 4.350 0.077 0.000 0.287 223 T C 0.275 174.857 174.700 -0.197 0.000 1.014 223 T CA -0.255 61.559 62.100 -0.478 0.000 1.049 223 T CB -0.094 68.443 68.868 -0.553 0.000 1.001 223 T HN 0.716 nan 8.240 nan 0.000 0.525 224 N N 1.825 120.447 118.700 -0.131 0.000 2.492 224 N HA 0.250 5.037 4.740 0.077 0.000 0.262 224 N C 0.258 175.731 175.510 -0.062 0.000 1.202 224 N CA -0.546 52.466 53.050 -0.064 0.000 0.926 224 N CB 0.347 38.819 38.487 -0.025 0.000 1.078 224 N HN 0.585 nan 8.380 nan 0.000 0.454 225 L N 0.198 121.392 121.223 -0.047 0.000 2.346 225 L HA -0.277 4.109 4.340 0.077 0.000 0.468 225 L C 1.164 178.003 176.870 -0.051 0.000 0.714 225 L CA 1.061 55.875 54.840 -0.043 0.000 3.079 225 L CB -1.067 40.968 42.059 -0.040 0.000 0.758 225 L HN 0.733 nan 8.230 nan 0.000 0.731 226 L N -1.193 119.989 121.223 -0.067 0.000 2.127 226 L HA 0.108 4.494 4.340 0.077 0.000 0.203 226 L C 2.403 179.237 176.870 -0.059 0.000 1.080 226 L CA 1.420 56.219 54.840 -0.069 0.000 0.768 226 L CB -0.691 41.314 42.059 -0.089 0.000 0.924 226 L HN 0.484 nan 8.230 nan 0.000 0.444 227 G N 1.145 109.912 108.800 -0.055 0.000 2.459 227 G HA2 -0.318 3.688 3.960 0.077 0.000 0.217 227 G HA3 -0.318 3.688 3.960 0.077 0.000 0.217 227 G C 1.152 176.033 174.900 -0.033 0.000 1.183 227 G CA 1.210 46.287 45.100 -0.037 0.000 0.776 227 G HN 0.548 nan 8.290 nan 0.000 0.552 228 D N 0.650 121.032 120.400 -0.030 0.000 2.178 228 D HA -0.082 4.604 4.640 0.077 0.000 0.202 228 D C 2.281 178.564 176.300 -0.028 0.000 0.974 228 D CA 0.287 54.272 54.000 -0.025 0.000 0.841 228 D CB -0.478 40.309 40.800 -0.022 0.000 0.953 228 D HN 0.280 nan 8.370 nan 0.000 0.478 229 I N 0.553 121.102 120.570 -0.034 0.000 2.226 229 I HA -0.165 4.051 4.170 0.077 0.000 0.245 229 I C 2.430 178.522 176.117 -0.042 0.000 1.100 229 I CA 0.729 62.007 61.300 -0.037 0.000 1.374 229 I CB -0.348 37.628 38.000 -0.040 0.000 1.057 229 I HN 0.090 nan 8.210 nan 0.000 0.413 230 L N -0.426 120.767 121.223 -0.050 0.000 2.093 230 L HA -0.174 4.212 4.340 0.077 0.000 0.208 230 L C 2.563 179.404 176.870 -0.049 0.000 1.085 230 L CA 0.964 55.766 54.840 -0.062 0.000 0.755 230 L CB -0.532 41.480 42.059 -0.079 0.000 0.904 230 L HN 0.148 nan 8.230 nan 0.000 0.435 231 S N -0.368 115.311 115.700 -0.034 0.000 2.368 231 S HA -0.164 4.352 4.470 0.077 0.000 0.224 231 S C 1.517 176.106 174.600 -0.018 0.000 1.029 231 S CA 1.134 59.321 58.200 -0.022 0.000 0.988 231 S CB -0.223 62.969 63.200 -0.014 0.000 0.838 231 S HN 0.438 nan 8.310 nan 0.000 0.462 232 D N 1.524 121.912 120.400 -0.020 0.000 2.123 232 D HA -0.100 4.587 4.640 0.077 0.000 0.196 232 D C 1.942 178.230 176.300 -0.018 0.000 0.992 232 D CA 0.723 54.712 54.000 -0.017 0.000 0.833 232 D CB -0.393 40.395 40.800 -0.020 0.000 0.954 232 D HN 0.296 nan 8.370 nan 0.000 0.455 233 L N 0.703 121.911 121.223 -0.026 0.000 2.017 233 L HA -0.154 4.232 4.340 0.077 0.000 0.208 233 L C 2.279 179.136 176.870 -0.021 0.000 1.073 233 L CA 1.659 56.483 54.840 -0.026 0.000 0.745 233 L CB -0.217 41.819 42.059 -0.038 0.000 0.894 233 L HN -0.057 nan 8.230 nan 0.000 0.432 234 A N -0.388 122.418 122.820 -0.023 0.000 2.067 234 A HA -0.070 4.296 4.320 0.077 0.000 0.219 234 A C 2.330 179.912 177.584 -0.003 0.000 1.158 234 A CA 1.401 53.430 52.037 -0.013 0.000 0.661 234 A CB -0.719 18.272 19.000 -0.015 0.000 0.801 234 A HN 0.617 nan 8.150 nan 0.000 0.452 235 A N -0.523 122.295 122.820 -0.005 0.000 1.970 235 A HA 0.243 4.609 4.320 0.077 0.000 0.216 235 A C 2.314 179.897 177.584 -0.001 0.000 1.170 235 A CA 1.497 53.534 52.037 0.000 0.000 0.645 235 A CB -1.109 17.891 19.000 0.000 0.000 0.816 235 A HN 0.631 nan 8.150 nan 0.000 0.447 236 G N 0.238 109.035 108.800 -0.005 0.000 2.418 236 G HA2 -0.185 3.821 3.960 0.077 0.000 0.217 236 G HA3 -0.185 3.821 3.960 0.077 0.000 0.217 236 G C 1.478 176.376 174.900 -0.002 0.000 1.158 236 G CA 1.062 46.159 45.100 -0.005 0.000 0.771 236 G HN 0.441 nan 8.290 nan 0.000 0.545 237 L N 0.178 121.401 121.223 0.000 0.000 2.191 237 L HA -0.020 4.366 4.340 0.077 0.000 0.212 237 L C 2.641 179.516 176.870 0.007 0.000 1.103 237 L CA 0.568 55.411 54.840 0.005 0.000 0.769 237 L CB -0.249 41.815 42.059 0.009 0.000 0.908 237 L HN 0.183 nan 8.230 nan 0.000 0.438 238 M N -0.881 118.724 119.600 0.007 0.000 2.556 238 M HA 0.202 4.728 4.480 0.077 0.000 0.245 238 M C 1.495 177.799 176.300 0.006 0.000 1.128 238 M CA 0.827 56.133 55.300 0.010 0.000 1.069 238 M CB -0.575 32.033 32.600 0.013 0.000 1.469 238 M HN 0.361 nan 8.290 nan 0.000 0.494 239 G N 1.167 109.969 108.800 0.002 0.000 2.137 239 G HA2 -0.011 3.995 3.960 0.077 0.000 0.237 239 G HA3 -0.011 3.995 3.960 0.077 0.000 0.237 239 G C 0.490 175.387 174.900 -0.004 0.000 1.002 239 G CA 0.352 45.451 45.100 -0.002 0.000 0.702 239 G HN 0.960 nan 8.290 nan 0.000 0.515 240 G N -2.035 106.764 108.800 -0.002 0.000 2.331 240 G HA2 0.231 4.237 3.960 0.077 0.000 0.402 240 G HA3 0.231 4.237 3.960 0.077 0.000 0.402 240 G C 0.310 175.214 174.900 0.005 0.000 1.275 240 G CA -0.173 44.926 45.100 -0.002 0.000 1.003 240 G HN 0.967 nan 8.290 nan 0.000 0.500 241 L N 1.240 122.469 121.223 0.010 0.000 2.585 241 L HA 0.265 4.651 4.340 0.077 0.000 0.226 241 L C 2.788 179.686 176.870 0.046 0.000 1.113 241 L CA 0.912 55.767 54.840 0.025 0.000 0.876 241 L CB -0.056 42.019 42.059 0.028 0.000 1.072 241 L HN 0.824 nan 8.230 nan 0.000 0.468 242 G N 0.660 109.474 108.800 0.023 0.000 2.485 242 G HA2 -0.193 3.813 3.960 0.077 0.000 0.221 242 G HA3 -0.193 3.813 3.960 0.077 0.000 0.221 242 G C 1.340 176.262 174.900 0.036 0.000 1.115 242 G CA 0.678 45.783 45.100 0.009 0.000 0.751 242 G HN 0.363 nan 8.290 nan 0.000 0.567 243 L N -0.074 121.171 121.223 0.036 0.000 2.906 243 L HA 0.433 4.819 4.340 0.077 0.000 0.255 243 L C 1.093 177.993 176.870 0.050 0.000 1.166 243 L CA -0.433 54.430 54.840 0.038 0.000 0.977 243 L CB 0.464 42.536 42.059 0.022 0.000 1.313 243 L HN 0.155 nan 8.230 nan 0.000 0.549 244 A N 2.246 125.097 122.820 0.052 0.000 2.362 244 A HA 0.578 4.944 4.320 0.077 0.000 0.276 244 A C -2.300 175.304 177.584 0.033 0.000 1.153 244 A CA -1.025 51.035 52.037 0.038 0.000 0.813 244 A CB -0.083 18.935 19.000 0.029 0.000 1.081 244 A HN -0.086 nan 8.150 nan 0.000 0.507 245 P HA 0.517 nan 4.420 nan 0.000 0.280 245 P C -0.520 176.810 177.300 0.051 0.000 1.272 245 P CA -0.348 62.777 63.100 0.042 0.000 0.819 245 P CB 1.661 33.393 31.700 0.053 0.000 1.122 246 S N -1.514 114.231 115.700 0.076 0.000 2.565 246 S HA 0.800 5.316 4.470 0.077 0.000 0.269 246 S C -0.851 173.815 174.600 0.111 0.000 1.153 246 S CA -0.702 57.540 58.200 0.070 0.000 0.835 246 S CB 1.230 64.440 63.200 0.017 0.000 1.122 246 S HN 0.685 nan 8.310 nan 0.000 0.462 247 G N 0.396 109.206 108.800 0.016 0.000 2.620 247 G HA2 0.631 4.637 3.960 0.077 0.000 0.301 247 G HA3 0.631 4.637 3.960 0.077 0.000 0.301 247 G C -1.837 172.872 174.900 -0.318 0.000 1.347 247 G CA -0.922 44.027 45.100 -0.252 0.000 0.971 247 G HN 0.746 nan 8.290 nan 0.000 0.488 248 N N 0.425 118.839 118.700 -0.476 0.000 2.483 248 N HA 0.533 5.319 4.740 0.077 0.000 0.267 248 N C -0.841 174.375 175.510 -0.489 0.000 0.998 248 N CA -0.444 52.383 53.050 -0.372 0.000 0.918 248 N CB 2.163 40.493 38.487 -0.262 0.000 1.215 248 N HN 0.340 nan 8.380 nan 0.000 0.500 249 I N 1.199 121.504 120.570 -0.442 0.000 2.436 249 I HA 0.556 4.772 4.170 0.077 0.000 0.289 249 I C 0.790 176.602 176.117 -0.508 0.000 1.010 249 I CA -0.738 60.281 61.300 -0.469 0.000 1.098 249 I CB 1.861 39.638 38.000 -0.371 0.000 1.266 249 I HN 0.479 nan 8.210 nan 0.000 0.434 250 G N 3.040 111.613 108.800 -0.378 0.000 2.971 250 G HA2 0.227 4.233 3.960 0.077 0.000 0.235 250 G HA3 0.227 4.233 3.960 0.077 0.000 0.235 250 G C 0.078 174.903 174.900 -0.125 0.000 1.351 250 G CA -0.162 44.728 45.100 -0.350 0.000 1.039 250 G HN 0.534 nan 8.290 nan 0.000 0.563 251 D N -0.742 119.689 120.400 0.052 0.000 2.249 251 D HA -0.014 4.672 4.640 0.077 0.000 0.205 251 D C 2.455 178.828 176.300 0.122 0.000 0.962 251 D CA 1.877 55.959 54.000 0.136 0.000 0.860 251 D CB 0.273 41.185 40.800 0.187 0.000 0.955 251 D HN 0.434 nan 8.370 nan 0.000 0.505 252 T N -3.987 110.629 114.554 0.104 0.000 2.978 252 T HA 0.144 4.540 4.350 0.077 0.000 0.248 252 T C 0.998 175.798 174.700 0.166 0.000 1.018 252 T CA 0.020 62.192 62.100 0.119 0.000 1.026 252 T CB 1.146 70.064 68.868 0.084 0.000 1.032 252 T HN -0.059 nan 8.240 nan 0.000 0.485 253 T N 0.317 114.947 114.554 0.126 0.000 2.681 253 T HA 0.744 5.140 4.350 0.077 0.000 0.296 253 T C -2.099 172.558 174.700 -0.073 0.000 1.157 253 T CA -0.044 62.136 62.100 0.133 0.000 1.025 253 T CB 1.499 70.417 68.868 0.083 0.000 1.441 253 T HN 0.670 nan 8.240 nan 0.000 0.504 254 A N 0.741 123.429 122.820 -0.220 0.000 2.574 254 A HA 0.729 5.095 4.320 0.077 0.000 0.297 254 A C -1.697 175.601 177.584 -0.477 0.000 1.062 254 A CA -0.496 51.205 52.037 -0.561 0.000 0.686 254 A CB 1.620 19.920 19.000 -1.166 0.000 1.285 254 A HN 0.728 nan 8.150 nan 0.000 0.403 255 V N 1.606 121.168 119.914 -0.586 0.000 2.448 255 V HA 0.616 4.782 4.120 0.077 0.000 0.295 255 V C -1.103 174.632 176.094 -0.597 0.000 1.025 255 V CA -0.228 61.842 62.300 -0.383 0.000 0.859 255 V CB 1.027 32.718 31.823 -0.219 0.000 0.988 255 V HN 0.687 nan 8.190 nan 0.000 0.431 256 F N 3.087 123.019 119.950 -0.030 0.000 2.480 256 F HA 0.764 5.338 4.527 0.078 0.000 0.329 256 F C 0.303 176.129 175.800 0.044 0.000 1.091 256 F CA -0.483 57.508 58.000 -0.014 0.000 0.972 256 F CB 1.915 40.901 39.000 -0.024 0.000 1.150 256 F HN 0.650 nan 8.300 nan 0.000 0.467 257 E N 1.942 122.252 120.200 0.183 0.000 2.388 257 E HA 0.389 4.785 4.350 0.077 0.000 0.282 257 E C -3.359 173.239 176.600 -0.003 0.000 1.026 257 E CA -2.382 54.076 56.400 0.097 0.000 0.820 257 E CB 2.341 32.151 29.700 0.184 0.000 1.226 257 E HN 0.110 nan 8.360 nan 0.000 0.432 258 P HA -0.028 nan 4.420 nan 0.000 0.271 258 P C 0.861 178.005 177.300 -0.261 0.000 1.218 258 P CA -0.392 62.550 63.100 -0.264 0.000 0.780 258 P CB 1.199 32.506 31.700 -0.654 0.000 0.901 259 V N 1.281 121.105 119.914 -0.150 0.000 2.667 259 V HA -0.131 4.035 4.120 0.077 0.000 0.252 259 V C 1.646 177.697 176.094 -0.071 0.000 1.065 259 V CA 1.191 63.447 62.300 -0.073 0.000 1.083 259 V CB -1.714 30.102 31.823 -0.011 0.000 0.692 259 V HN 0.696 nan 8.190 nan 0.000 0.468 260 H N 0.250 119.311 119.070 -0.015 0.000 2.822 260 H HA 0.343 4.945 4.556 0.077 0.000 0.373 260 H C 0.573 175.884 175.328 -0.028 0.000 1.223 260 H CA 0.209 56.240 56.048 -0.028 0.000 1.436 260 H CB 0.875 30.610 29.762 -0.045 0.000 1.439 260 H HN 0.180 nan 8.280 nan 0.000 0.618 261 G N -0.318 108.587 108.800 0.175 0.000 2.509 261 G HA2 0.146 4.152 3.960 0.077 0.000 0.269 261 G HA3 0.146 4.152 3.960 0.077 0.000 0.269 261 G C 0.916 175.904 174.900 0.145 0.000 1.416 261 G CA -0.114 45.047 45.100 0.102 0.000 1.052 261 G HN 0.718 nan 8.290 nan 0.000 0.542 262 S N -1.381 114.361 115.700 0.069 0.000 2.489 262 S HA 0.279 4.795 4.470 0.077 0.000 0.228 262 S C 1.649 176.267 174.600 0.030 0.000 0.995 262 S CA 1.135 59.368 58.200 0.055 0.000 0.934 262 S CB -0.278 62.957 63.200 0.058 0.000 0.771 262 S HN 2.128 nan 8.310 nan 0.000 0.522 263 A N 2.580 125.405 122.820 0.009 0.000 2.364 263 A HA -0.110 4.256 4.320 0.077 0.000 0.288 263 A C -0.491 177.082 177.584 -0.018 0.000 1.433 263 A CA 0.749 52.771 52.037 -0.026 0.000 0.757 263 A CB -1.750 17.209 19.000 -0.068 0.000 1.098 263 A HN 0.598 nan 8.150 nan 0.000 0.380 264 P HA -0.086 nan 4.420 nan 0.000 0.225 264 P C 0.643 177.950 177.300 0.012 0.000 1.148 264 P CA 1.262 64.374 63.100 0.021 0.000 0.779 264 P CB 0.096 31.810 31.700 0.024 0.000 0.780 265 D N -0.005 120.389 120.400 -0.009 0.000 2.348 265 D HA -0.023 4.663 4.640 0.077 0.000 0.216 265 D C 1.650 177.941 176.300 -0.015 0.000 0.970 265 D CA 0.729 54.722 54.000 -0.011 0.000 0.889 265 D CB -0.172 40.614 40.800 -0.022 0.000 0.912 265 D HN 0.415 nan 8.370 nan 0.000 0.524 266 I N -3.544 117.011 120.570 -0.025 0.000 4.154 266 I HA 0.401 4.617 4.170 0.077 0.000 0.334 266 I C 0.560 176.654 176.117 -0.037 0.000 1.371 266 I CA -0.564 60.714 61.300 -0.038 0.000 1.110 266 I CB 0.314 38.275 38.000 -0.064 0.000 1.085 266 I HN -0.283 nan 8.210 nan 0.000 0.398 267 A N 1.898 124.713 122.820 -0.008 0.000 2.548 267 A HA 0.428 4.794 4.320 0.077 0.000 0.247 267 A C 1.568 179.183 177.584 0.052 0.000 1.067 267 A CA 0.862 52.910 52.037 0.018 0.000 0.757 267 A CB -0.761 18.304 19.000 0.108 0.000 0.996 267 A HN 1.210 nan 8.150 nan 0.000 0.504 268 G N 2.172 110.963 108.800 -0.015 0.000 2.195 268 G HA2 -0.259 3.747 3.960 0.077 0.000 0.246 268 G HA3 -0.259 3.747 3.960 0.077 0.000 0.246 268 G C 0.863 175.764 174.900 0.003 0.000 0.984 268 G CA 0.675 45.811 45.100 0.061 0.000 0.633 268 G HN 0.765 nan 8.290 nan 0.000 0.525 269 K N 0.476 120.856 120.400 -0.033 0.000 2.426 269 K HA 0.371 4.738 4.320 0.077 0.000 0.193 269 K C 1.765 178.337 176.600 -0.048 0.000 1.028 269 K CA 0.514 56.782 56.287 -0.031 0.000 1.047 269 K CB 0.080 32.560 32.500 -0.033 0.000 0.821 269 K HN 1.317 nan 8.250 nan 0.000 0.513 270 G N 2.715 111.467 108.800 -0.080 0.000 2.246 270 G HA2 -0.205 3.801 3.960 0.077 0.000 0.273 270 G HA3 -0.205 3.801 3.960 0.077 0.000 0.273 270 G C 0.505 175.359 174.900 -0.076 0.000 1.055 270 G CA 0.571 45.623 45.100 -0.081 0.000 0.851 270 G HN 0.424 nan 8.290 nan 0.000 0.500 271 I N -3.203 117.311 120.570 -0.094 0.000 4.439 271 I HA 0.672 4.889 4.170 0.077 0.000 0.331 271 I C 1.085 177.118 176.117 -0.141 0.000 1.345 271 I CA 0.450 61.692 61.300 -0.097 0.000 1.193 271 I CB -0.458 37.496 38.000 -0.076 0.000 1.221 271 I HN 0.636 nan 8.210 nan 0.000 0.429 272 A N 2.527 125.248 122.820 -0.165 0.000 2.531 272 A HA 0.103 4.469 4.320 0.077 0.000 0.236 272 A C 0.164 177.592 177.584 -0.259 0.000 1.062 272 A CA 0.090 51.997 52.037 -0.216 0.000 0.760 272 A CB -0.475 18.395 19.000 -0.217 0.000 0.995 272 A HN 0.650 nan 8.150 nan 0.000 0.501 273 N N 2.343 120.850 118.700 -0.322 0.000 2.414 273 N HA 0.345 5.131 4.740 0.077 0.000 0.256 273 N C -1.785 173.524 175.510 -0.336 0.000 1.029 273 N CA -1.838 50.952 53.050 -0.433 0.000 0.948 273 N CB 1.123 39.361 38.487 -0.415 0.000 1.102 273 N HN 0.369 nan 8.380 nan 0.000 0.496 274 P HA 0.030 nan 4.420 nan 0.000 0.249 274 P C 0.922 178.207 177.300 -0.026 0.000 1.229 274 P CA 0.349 63.387 63.100 -0.104 0.000 0.788 274 P CB 0.311 31.997 31.700 -0.023 0.000 1.072 275 T N 0.952 115.449 114.554 -0.094 0.000 2.624 275 T HA -0.275 4.121 4.350 0.077 0.000 0.266 275 T C 1.940 176.676 174.700 0.060 0.000 1.050 275 T CA 2.471 64.599 62.100 0.047 0.000 1.163 275 T CB -0.872 68.007 68.868 0.017 0.000 0.861 275 T HN 0.165 nan 8.240 nan 0.000 0.443 276 A N 1.151 124.010 122.820 0.065 0.000 1.908 276 A HA 0.107 4.473 4.320 0.077 0.000 0.218 276 A C 2.640 180.257 177.584 0.055 0.000 1.181 276 A CA 2.106 54.195 52.037 0.088 0.000 0.627 276 A CB -1.110 18.002 19.000 0.186 0.000 0.818 276 A HN 0.566 nan 8.150 nan 0.000 0.445 277 A N -0.192 122.666 122.820 0.064 0.000 1.898 277 A HA -0.009 4.357 4.320 0.077 0.000 0.216 277 A C 2.100 179.705 177.584 0.035 0.000 1.181 277 A CA 1.397 53.452 52.037 0.031 0.000 0.620 277 A CB -0.583 18.432 19.000 0.025 0.000 0.819 277 A HN 0.495 nan 8.150 nan 0.000 0.442 278 I N -0.275 120.324 120.570 0.049 0.000 2.226 278 I HA -0.245 3.971 4.170 0.077 0.000 0.245 278 I C 2.211 178.347 176.117 0.031 0.000 1.100 278 I CA 1.065 62.395 61.300 0.049 0.000 1.374 278 I CB -0.321 37.730 38.000 0.084 0.000 1.057 278 I HN 0.257 nan 8.210 nan 0.000 0.413 279 L N -0.241 121.005 121.223 0.038 0.000 2.217 279 L HA -0.126 4.260 4.340 0.077 0.000 0.211 279 L C 2.585 179.457 176.870 0.003 0.000 1.107 279 L CA 0.790 55.644 54.840 0.023 0.000 0.783 279 L CB -0.442 41.639 42.059 0.037 0.000 0.919 279 L HN 0.175 nan 8.230 nan 0.000 0.442 280 S N 0.121 115.832 115.700 0.019 0.000 2.368 280 S HA -0.115 4.401 4.470 0.077 0.000 0.224 280 S C 2.265 176.825 174.600 -0.066 0.000 1.029 280 S CA 1.090 59.309 58.200 0.031 0.000 0.988 280 S CB -0.208 63.047 63.200 0.090 0.000 0.838 280 S HN 0.488 nan 8.310 nan 0.000 0.462 281 A N 1.742 124.540 122.820 -0.036 0.000 1.940 281 A HA 0.008 4.374 4.320 0.077 0.000 0.219 281 A C 2.334 179.838 177.584 -0.134 0.000 1.176 281 A CA 1.817 53.815 52.037 -0.065 0.000 0.631 281 A CB -1.085 17.916 19.000 0.002 0.000 0.814 281 A HN 0.515 nan 8.150 nan 0.000 0.446 282 A N -0.585 122.176 122.820 -0.099 0.000 1.858 282 A HA -0.143 4.223 4.320 0.077 0.000 0.216 282 A C 2.266 179.744 177.584 -0.176 0.000 1.190 282 A CA 1.852 53.827 52.037 -0.103 0.000 0.617 282 A CB -0.581 18.390 19.000 -0.049 0.000 0.827 282 A HN 0.521 nan 8.150 nan 0.000 0.443 283 M N -1.454 118.017 119.600 -0.215 0.000 2.106 283 M HA -0.221 4.305 4.480 0.077 0.000 0.259 283 M C 2.476 178.348 176.300 -0.714 0.000 1.068 283 M CA 2.231 57.345 55.300 -0.310 0.000 1.100 283 M CB -0.387 32.108 32.600 -0.176 0.000 1.351 283 M HN 0.632 nan 8.290 nan 0.000 0.404 284 M N 0.477 119.429 119.600 -1.079 0.000 2.080 284 M HA -0.242 4.284 4.480 0.077 0.000 0.260 284 M C 1.988 178.064 176.300 -0.372 0.000 1.068 284 M CA 1.766 56.423 55.300 -1.072 0.000 1.109 284 M CB -0.127 32.104 32.600 -0.615 0.000 1.342 284 M HN 0.252 nan 8.290 nan 0.000 0.405 285 L N -0.187 120.869 121.223 -0.280 0.000 2.012 285 L HA -0.286 4.100 4.340 0.077 0.000 0.210 285 L C 2.404 179.173 176.870 -0.169 0.000 1.073 285 L CA 1.571 56.281 54.840 -0.217 0.000 0.748 285 L CB -1.130 40.830 42.059 -0.165 0.000 0.891 285 L HN 0.426 nan 8.230 nan 0.000 0.431 286 D N -0.386 119.937 120.400 -0.127 0.000 2.104 286 D HA -0.290 4.396 4.640 0.077 0.000 0.194 286 D C 2.071 178.364 176.300 -0.012 0.000 0.994 286 D CA 1.586 55.551 54.000 -0.059 0.000 0.830 286 D CB -0.101 40.681 40.800 -0.030 0.000 0.959 286 D HN 0.341 nan 8.370 nan 0.000 0.452 287 Y N 1.335 121.570 120.300 -0.110 0.000 2.128 287 Y HA -0.164 4.432 4.550 0.077 0.000 0.284 287 Y C 2.205 178.100 175.900 -0.008 0.000 1.154 287 Y CA 1.523 59.626 58.100 0.005 0.000 1.149 287 Y CB -0.521 38.028 38.460 0.149 0.000 0.976 287 Y HN -0.017 nan 8.280 nan 0.000 0.505 288 L N -0.312 120.812 121.223 -0.165 0.000 2.549 288 L HA 0.032 4.418 4.340 0.077 0.000 0.229 288 L C 1.778 178.522 176.870 -0.210 0.000 1.158 288 L CA 0.990 55.666 54.840 -0.274 0.000 0.842 288 L CB -0.802 41.014 42.059 -0.404 0.000 0.952 288 L HN 0.637 nan 8.230 nan 0.000 0.452 289 G N -0.394 108.307 108.800 -0.165 0.000 2.159 289 G HA2 -0.194 3.812 3.960 0.077 0.000 0.227 289 G HA3 -0.194 3.812 3.960 0.077 0.000 0.227 289 G C 0.190 175.049 174.900 -0.067 0.000 0.986 289 G CA -0.392 44.656 45.100 -0.086 0.000 0.651 289 G HN 0.308 nan 8.290 nan 0.000 0.523 290 E N 0.719 120.844 120.200 -0.124 0.000 2.427 290 E HA 0.238 4.634 4.350 0.077 0.000 0.259 290 E C 1.427 177.981 176.600 -0.077 0.000 1.267 290 E CA -0.328 56.010 56.400 -0.103 0.000 1.425 290 E CB 0.296 29.888 29.700 -0.180 0.000 1.482 290 E HN 0.598 nan 8.360 nan 0.000 0.460 291 K N 0.395 120.767 120.400 -0.048 0.000 2.097 291 K HA -0.092 4.274 4.320 0.077 0.000 0.205 291 K C 1.439 178.024 176.600 -0.025 0.000 1.050 291 K CA 0.714 56.981 56.287 -0.033 0.000 0.938 291 K CB 0.376 32.866 32.500 -0.017 0.000 0.718 291 K HN 0.054 nan 8.250 nan 0.000 0.442 292 E N 1.041 121.229 120.200 -0.019 0.000 2.072 292 E HA -0.133 4.263 4.350 0.077 0.000 0.191 292 E C 2.107 178.697 176.600 -0.018 0.000 0.985 292 E CA 1.206 57.597 56.400 -0.014 0.000 0.801 292 E CB -0.264 29.431 29.700 -0.008 0.000 0.750 292 E HN 0.304 nan 8.360 nan 0.000 0.452 293 A N 1.446 124.250 122.820 -0.025 0.000 1.933 293 A HA -0.084 4.283 4.320 0.077 0.000 0.218 293 A C 2.404 179.968 177.584 -0.034 0.000 1.175 293 A CA 1.995 54.015 52.037 -0.028 0.000 0.628 293 A CB -0.517 18.461 19.000 -0.037 0.000 0.814 293 A HN 0.260 nan 8.150 nan 0.000 0.444 294 A N -0.212 122.580 122.820 -0.046 0.000 1.902 294 A HA -0.155 4.211 4.320 0.077 0.000 0.217 294 A C 2.102 179.669 177.584 -0.029 0.000 1.181 294 A CA 1.901 53.909 52.037 -0.049 0.000 0.623 294 A CB -0.411 18.552 19.000 -0.062 0.000 0.818 294 A HN 0.516 nan 8.150 nan 0.000 0.443 295 K N -0.522 119.866 120.400 -0.020 0.000 2.097 295 K HA -0.094 4.272 4.320 0.077 0.000 0.206 295 K C 2.264 178.858 176.600 -0.009 0.000 1.049 295 K CA 1.412 57.693 56.287 -0.010 0.000 0.933 295 K CB -0.143 32.353 32.500 -0.006 0.000 0.717 295 K HN 0.421 nan 8.250 nan 0.000 0.442 296 R N 0.168 120.661 120.500 -0.011 0.000 2.092 296 R HA -0.071 4.315 4.340 0.077 0.000 0.231 296 R C 2.211 178.505 176.300 -0.010 0.000 1.119 296 R CA 1.057 57.151 56.100 -0.010 0.000 0.970 296 R CB -0.376 29.919 30.300 -0.009 0.000 0.864 296 R HN 0.014 nan 8.270 nan 0.000 0.440 297 V N 1.356 121.264 119.914 -0.011 0.000 2.261 297 V HA -0.255 3.911 4.120 0.077 0.000 0.246 297 V C 2.366 178.459 176.094 -0.001 0.000 1.047 297 V CA 1.941 64.237 62.300 -0.006 0.000 1.015 297 V CB -0.512 31.305 31.823 -0.009 0.000 0.642 297 V HN 0.379 nan 8.190 nan 0.000 0.446 298 E N 0.167 120.366 120.200 -0.001 0.000 2.085 298 E HA -0.285 4.111 4.350 0.077 0.000 0.194 298 E C 2.290 178.894 176.600 0.007 0.000 0.994 298 E CA 1.585 57.990 56.400 0.008 0.000 0.801 298 E CB -0.045 29.658 29.700 0.006 0.000 0.743 298 E HN 0.563 nan 8.360 nan 0.000 0.453 299 K N -0.129 120.271 120.400 -0.001 0.000 2.057 299 K HA -0.120 4.246 4.320 0.077 0.000 0.207 299 K C 2.131 178.723 176.600 -0.013 0.000 1.049 299 K CA 1.066 57.350 56.287 -0.005 0.000 0.931 299 K CB -0.133 32.363 32.500 -0.007 0.000 0.714 299 K HN 0.124 nan 8.250 nan 0.000 0.440 300 A N 0.890 123.699 122.820 -0.018 0.000 1.933 300 A HA -0.124 4.242 4.320 0.077 0.000 0.218 300 A C 2.332 179.887 177.584 -0.048 0.000 1.175 300 A CA 1.378 53.393 52.037 -0.037 0.000 0.628 300 A CB -0.616 18.363 19.000 -0.036 0.000 0.814 300 A HN 0.071 nan 8.150 nan 0.000 0.444 301 V N 0.601 120.507 119.914 -0.013 0.000 2.261 301 V HA -0.258 3.908 4.120 0.077 0.000 0.246 301 V C 2.252 178.358 176.094 0.020 0.000 1.047 301 V CA 2.329 64.641 62.300 0.021 0.000 1.015 301 V CB -0.799 31.067 31.823 0.072 0.000 0.642 301 V HN 0.506 nan 8.190 nan 0.000 0.446 302 D N -0.193 120.218 120.400 0.017 0.000 2.104 302 D HA -0.175 4.511 4.640 0.077 0.000 0.194 302 D C 2.017 178.315 176.300 -0.003 0.000 0.994 302 D CA 1.305 55.315 54.000 0.017 0.000 0.830 302 D CB -0.310 40.498 40.800 0.013 0.000 0.959 302 D HN 0.308 nan 8.370 nan 0.000 0.452 303 L N 0.615 121.824 121.223 -0.024 0.000 2.042 303 L HA -0.163 4.223 4.340 0.077 0.000 0.210 303 L C 2.292 179.125 176.870 -0.063 0.000 1.076 303 L CA 1.270 56.087 54.840 -0.039 0.000 0.749 303 L CB -0.279 41.752 42.059 -0.046 0.000 0.893 303 L HN -0.114 nan 8.230 nan 0.000 0.432 304 V N -0.802 119.046 119.914 -0.111 0.000 2.379 304 V HA -0.246 3.920 4.120 0.077 0.000 0.245 304 V C 2.447 178.491 176.094 -0.083 0.000 1.044 304 V CA 1.540 63.720 62.300 -0.199 0.000 1.036 304 V CB -0.431 31.097 31.823 -0.492 0.000 0.664 304 V HN 0.396 nan 8.190 nan 0.000 0.453 305 L N -0.077 121.158 121.223 0.019 0.000 2.187 305 L HA -0.224 4.162 4.340 0.077 0.000 0.213 305 L C 2.505 179.407 176.870 0.054 0.000 1.100 305 L CA 1.870 56.772 54.840 0.104 0.000 0.765 305 L CB -0.373 41.752 42.059 0.110 0.000 0.904 305 L HN 0.461 nan 8.230 nan 0.000 0.437 306 E N 0.037 120.248 120.200 0.019 0.000 2.140 306 E HA -0.060 4.336 4.350 0.077 0.000 0.191 306 E C 1.773 178.375 176.600 0.003 0.000 0.973 306 E CA 0.334 56.741 56.400 0.011 0.000 0.829 306 E CB 0.370 30.072 29.700 0.003 0.000 0.781 306 E HN 0.371 nan 8.360 nan 0.000 0.466 307 R N -0.202 120.291 120.500 -0.013 0.000 2.472 307 R HA 0.246 4.633 4.340 0.077 0.000 0.279 307 R C 0.284 176.571 176.300 -0.021 0.000 0.953 307 R CA 0.324 56.413 56.100 -0.018 0.000 1.088 307 R CB 1.533 31.815 30.300 -0.029 0.000 1.197 307 R HN 0.186 nan 8.270 nan 0.000 0.536 308 G N 2.552 111.344 108.800 -0.012 0.000 2.796 308 G HA2 -0.202 3.804 3.960 0.077 0.000 0.571 308 G HA3 -0.202 3.804 3.960 0.077 0.000 0.571 308 G C -2.731 172.135 174.900 -0.057 0.000 1.370 308 G CA -1.095 44.006 45.100 0.001 0.000 0.856 308 G HN 0.003 nan 8.290 nan 0.000 0.538 309 P HA 0.464 nan 4.420 nan 0.000 0.274 309 P C -0.355 177.046 177.300 0.168 0.000 1.237 309 P CA -0.090 63.043 63.100 0.055 0.000 0.793 309 P CB 0.620 32.353 31.700 0.055 0.000 0.977 310 M N 1.358 121.034 119.600 0.127 0.000 2.114 310 M HA 0.233 4.759 4.480 0.077 0.000 0.332 310 M C 0.628 176.970 176.300 0.069 0.000 1.014 310 M CA -0.362 55.013 55.300 0.125 0.000 0.956 310 M CB 1.503 34.145 32.600 0.070 0.000 1.551 310 M HN 0.304 nan 8.290 nan 0.000 0.427 311 T N 0.399 114.973 114.554 0.033 0.000 2.802 311 T HA 0.208 4.605 4.350 0.077 0.000 0.305 311 T C -2.031 172.637 174.700 -0.054 0.000 1.053 311 T CA -1.322 60.750 62.100 -0.048 0.000 1.058 311 T CB 0.223 68.990 68.868 -0.169 0.000 0.988 311 T HN 0.364 nan 8.240 nan 0.000 0.539 312 P HA -0.168 nan 4.420 nan 0.000 0.217 312 P C 1.411 178.676 177.300 -0.058 0.000 1.148 312 P CA 1.348 64.418 63.100 -0.051 0.000 0.834 312 P CB -0.086 31.581 31.700 -0.055 0.000 0.783 313 D N -0.610 119.740 120.400 -0.083 0.000 2.310 313 D HA -0.120 4.566 4.640 0.077 0.000 0.212 313 D C 1.371 177.634 176.300 -0.061 0.000 0.965 313 D CA 0.879 54.830 54.000 -0.082 0.000 0.879 313 D CB -0.669 40.060 40.800 -0.117 0.000 0.921 313 D HN 0.263 nan 8.370 nan 0.000 0.510 314 L N -0.378 120.814 121.223 -0.053 0.000 2.700 314 L HA 0.331 4.717 4.340 0.077 0.000 0.234 314 L C 1.452 178.317 176.870 -0.009 0.000 1.156 314 L CA 0.246 55.072 54.840 -0.023 0.000 0.946 314 L CB 0.371 42.427 42.059 -0.005 0.000 1.216 314 L HN 0.217 nan 8.230 nan 0.000 0.493 315 G N -0.278 108.512 108.800 -0.016 0.000 2.157 315 G HA2 -0.215 3.791 3.960 0.077 0.000 0.248 315 G HA3 -0.215 3.791 3.960 0.077 0.000 0.248 315 G C 0.410 175.307 174.900 -0.004 0.000 0.979 315 G CA -0.076 45.018 45.100 -0.010 0.000 0.650 315 G HN 0.528 nan 8.290 nan 0.000 0.529 316 G N -0.568 108.231 108.800 -0.002 0.000 3.107 316 G HA2 0.624 4.630 3.960 0.077 0.000 0.232 316 G HA3 0.624 4.630 3.960 0.077 0.000 0.232 316 G C 0.147 175.046 174.900 -0.002 0.000 1.339 316 G CA 0.589 45.692 45.100 0.005 0.000 1.033 316 G HN 0.619 nan 8.290 nan 0.000 0.567 317 D N -1.302 119.100 120.400 0.004 0.000 2.620 317 D HA 0.386 5.072 4.640 0.077 0.000 0.260 317 D C 0.660 176.963 176.300 0.004 0.000 1.367 317 D CA -0.080 53.919 54.000 -0.002 0.000 0.805 317 D CB 0.278 41.076 40.800 -0.002 0.000 1.096 317 D HN 0.489 nan 8.370 nan 0.000 0.488 318 A N 0.791 123.621 122.820 0.016 0.000 2.304 318 A HA 0.588 4.954 4.320 0.077 0.000 0.271 318 A C 0.793 178.389 177.584 0.020 0.000 1.091 318 A CA -0.168 51.888 52.037 0.031 0.000 0.812 318 A CB 0.542 19.584 19.000 0.069 0.000 1.056 318 A HN 0.298 nan 8.150 nan 0.000 0.489 319 T N -1.434 113.135 114.554 0.025 0.000 2.874 319 T HA 0.344 4.740 4.350 0.077 0.000 0.281 319 T C 1.202 175.917 174.700 0.024 0.000 0.994 319 T CA 0.302 62.407 62.100 0.008 0.000 1.015 319 T CB 0.577 69.448 68.868 0.006 0.000 1.028 319 T HN 0.528 nan 8.240 nan 0.000 0.523 320 T N 0.608 115.152 114.554 -0.018 0.000 2.684 320 T HA -0.145 4.251 4.350 0.077 0.000 0.267 320 T C 1.781 176.514 174.700 0.054 0.000 1.036 320 T CA 1.893 63.982 62.100 -0.017 0.000 1.148 320 T CB -0.518 68.304 68.868 -0.076 0.000 0.863 320 T HN 0.872 nan 8.240 nan 0.000 0.436 321 E N 1.768 121.985 120.200 0.028 0.000 2.058 321 E HA -0.104 4.292 4.350 0.077 0.000 0.194 321 E C 2.241 178.874 176.600 0.056 0.000 0.997 321 E CA 1.607 58.028 56.400 0.034 0.000 0.801 321 E CB -0.685 29.024 29.700 0.014 0.000 0.746 321 E HN 0.443 nan 8.360 nan 0.000 0.450 322 A N -0.413 122.444 122.820 0.061 0.000 1.933 322 A HA -0.104 4.262 4.320 0.077 0.000 0.218 322 A C 2.228 179.855 177.584 0.072 0.000 1.175 322 A CA 1.340 53.408 52.037 0.053 0.000 0.628 322 A CB -0.938 18.090 19.000 0.046 0.000 0.814 322 A HN 0.473 nan 8.150 nan 0.000 0.444 323 F N 1.181 121.116 119.950 -0.024 0.000 2.113 323 F HA -0.143 4.430 4.527 0.077 0.000 0.297 323 F C 2.537 178.325 175.800 -0.021 0.000 1.103 323 F CA 2.246 60.232 58.000 -0.023 0.000 1.248 323 F CB -0.383 38.600 39.000 -0.028 0.000 0.999 323 F HN 0.212 nan 8.300 nan 0.000 0.475 324 T N -0.223 114.458 114.554 0.212 0.000 2.746 324 T HA -0.177 4.220 4.350 0.077 0.000 0.267 324 T C 1.773 176.476 174.700 0.005 0.000 1.039 324 T CA 1.467 63.637 62.100 0.116 0.000 1.142 324 T CB -0.283 68.641 68.868 0.093 0.000 0.866 324 T HN 0.170 nan 8.240 nan 0.000 0.444 325 E N 0.976 121.174 120.200 -0.004 0.000 2.204 325 E HA 0.031 4.427 4.350 0.077 0.000 0.194 325 E C 2.383 178.945 176.600 -0.064 0.000 0.989 325 E CA 0.862 57.247 56.400 -0.026 0.000 0.824 325 E CB -0.338 29.354 29.700 -0.013 0.000 0.756 325 E HN 0.511 nan 8.360 nan 0.000 0.477 326 A N 0.367 123.118 122.820 -0.115 0.000 1.929 326 A HA -0.080 4.286 4.320 0.077 0.000 0.216 326 A C 2.521 179.991 177.584 -0.191 0.000 1.176 326 A CA 1.003 52.941 52.037 -0.165 0.000 0.628 326 A CB -0.358 18.502 19.000 -0.233 0.000 0.816 326 A HN 0.133 nan 8.150 nan 0.000 0.444 327 V N -0.454 119.322 119.914 -0.229 0.000 2.358 327 V HA -0.206 3.960 4.120 0.077 0.000 0.246 327 V C 2.551 178.597 176.094 -0.081 0.000 1.047 327 V CA 1.884 64.084 62.300 -0.166 0.000 1.035 327 V CB -0.778 30.968 31.823 -0.127 0.000 0.658 327 V HN 0.348 nan 8.190 nan 0.000 0.452 328 V N -0.062 119.818 119.914 -0.056 0.000 2.287 328 V HA -0.298 3.868 4.120 0.077 0.000 0.248 328 V C 2.446 178.522 176.094 -0.031 0.000 1.053 328 V CA 2.279 64.562 62.300 -0.028 0.000 1.027 328 V CB -0.587 31.227 31.823 -0.015 0.000 0.646 328 V HN 0.603 nan 8.190 nan 0.000 0.447 329 E N -0.114 120.061 120.200 -0.042 0.000 2.072 329 E HA -0.158 4.239 4.350 0.077 0.000 0.191 329 E C 2.304 178.881 176.600 -0.040 0.000 0.985 329 E CA 1.254 57.632 56.400 -0.037 0.000 0.801 329 E CB -0.353 29.322 29.700 -0.041 0.000 0.750 329 E HN 0.597 nan 8.360 nan 0.000 0.452 330 A N 1.097 123.884 122.820 -0.056 0.000 1.902 330 A HA -0.168 4.198 4.320 0.077 0.000 0.217 330 A C 2.140 179.702 177.584 -0.037 0.000 1.181 330 A CA 0.977 52.983 52.037 -0.053 0.000 0.623 330 A CB -0.563 18.392 19.000 -0.074 0.000 0.818 330 A HN 0.244 nan 8.150 nan 0.000 0.443 331 L N -0.002 121.201 121.223 -0.034 0.000 2.043 331 L HA -0.205 4.181 4.340 0.077 0.000 0.212 331 L C 2.075 178.936 176.870 -0.014 0.000 1.075 331 L CA 2.185 57.013 54.840 -0.021 0.000 0.752 331 L CB -0.511 41.539 42.059 -0.015 0.000 0.891 331 L HN 0.230 nan 8.230 nan 0.000 0.432 332 K N -0.776 119.616 120.400 -0.013 0.000 2.152 332 K HA -0.046 4.320 4.320 0.077 0.000 0.206 332 K C 1.895 178.489 176.600 -0.009 0.000 1.048 332 K CA 1.479 57.761 56.287 -0.008 0.000 0.933 332 K CB -0.681 31.814 32.500 -0.008 0.000 0.721 332 K HN 0.364 nan 8.250 nan 0.000 0.447 333 S N 0.208 115.900 115.700 -0.013 0.000 2.577 333 S HA 0.214 4.730 4.470 0.077 0.000 0.219 333 S C 0.681 175.274 174.600 -0.012 0.000 0.962 333 S CA -0.179 58.013 58.200 -0.012 0.000 0.921 333 S CB 0.148 63.338 63.200 -0.015 0.000 0.789 333 S HN 0.059 nan 8.310 nan 0.000 0.497 334 L N 0.000 121.216 121.223 -0.012 0.000 2.949 334 L HA 0.000 4.386 4.340 0.077 0.000 0.249 334 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 334 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502