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 1roz_1_A DATA FIRST_RESID 28 DATA SEQUENCE STQVRGYDFN RGVNYRALLE AFGTTGFQAT NFGRAVQQVN AMIEKKLEPL DATA SEQUENCE SQDEDQHADL TQSRRPLTSC TIFLGYTSNL ISSGIRETIR YLVQHNMVDV DATA SEQUENCE LVTTAGGVEE DLIKCLAPTY LGEFSLRGKE LRENGINRIG NLLVPNENYC DATA SEQUENCE KFEDWLMPIL DQMVMEQNTE GVKWTPSKMI ARLGKEINNP ESVYYWAQKN DATA SEQUENCE HIPVFSPALT DGSLGDMIFF HSYKNPGLVL DIVEDLRLIN TQAIFAKCTG DATA SEQUENCE MIILGGGVVK HHIANANLMR NGADYAVYIN TAQEFDGSDS GARPDEAVSW DATA SEQUENCE GKIRVDAQPV KVYADASLVF PLLVAETFAQ KMDAFM 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.604 174.600 0.007 0.000 1.055 28 S CA 0.000 58.205 58.200 0.009 0.000 1.107 28 S CB 0.000 63.204 63.200 0.007 0.000 0.593 29 T N 4.209 118.768 114.554 0.008 0.000 2.882 29 T HA 0.441 4.790 4.350 -0.000 0.000 0.287 29 T C 0.098 174.799 174.700 0.001 0.000 0.992 29 T CA -0.555 61.549 62.100 0.006 0.000 1.076 29 T CB 0.990 69.864 68.868 0.010 0.000 0.961 29 T HN 0.698 nan 8.240 nan 0.000 0.490 30 Q N 1.209 121.007 119.800 -0.003 0.000 2.260 30 Q HA 0.462 4.802 4.340 -0.000 0.000 0.242 30 Q C -0.413 175.579 176.000 -0.015 0.000 0.932 30 Q CA -0.811 54.987 55.803 -0.009 0.000 0.891 30 Q CB 1.123 29.855 28.738 -0.010 0.000 1.222 30 Q HN 0.359 nan 8.270 nan 0.000 0.453 31 V N 2.203 122.103 119.914 -0.024 0.000 2.555 31 V HA 0.333 4.452 4.120 -0.000 0.000 0.286 31 V C -0.060 176.014 176.094 -0.034 0.000 1.044 31 V CA 0.063 62.340 62.300 -0.039 0.000 1.026 31 V CB 0.813 32.598 31.823 -0.063 0.000 0.981 31 V HN 0.653 nan 8.190 nan 0.000 0.480 32 R N 3.177 123.659 120.500 -0.031 0.000 2.647 32 R HA 0.543 4.883 4.340 -0.000 0.000 0.260 32 R C -0.404 175.880 176.300 -0.028 0.000 1.154 32 R CA 0.210 56.290 56.100 -0.033 0.000 1.029 32 R CB 1.329 31.609 30.300 -0.034 0.000 1.262 32 R HN 0.854 nan 8.270 nan 0.000 0.437 33 G N 1.849 110.629 108.800 -0.034 0.000 2.502 33 G HA2 0.277 4.237 3.960 -0.000 0.000 0.305 33 G HA3 0.277 4.237 3.960 -0.000 0.000 0.305 33 G C -1.253 173.604 174.900 -0.072 0.000 1.190 33 G CA -0.450 44.636 45.100 -0.023 0.000 0.933 33 G HN 0.562 nan 8.290 nan 0.000 0.503 34 Y N 0.614 120.778 120.300 -0.227 0.000 2.620 34 Y HA 0.163 4.713 4.550 -0.000 0.000 0.330 34 Y C 0.211 175.893 175.900 -0.362 0.000 1.186 34 Y CA -0.157 57.729 58.100 -0.356 0.000 1.467 34 Y CB 0.954 39.071 38.460 -0.572 0.000 1.262 34 Y HN 0.376 nan 8.280 nan 0.000 0.550 35 D N 5.636 125.379 120.400 -1.096 0.000 2.428 35 D HA 0.061 4.701 4.640 -0.000 0.000 0.221 35 D C 0.079 175.830 176.300 -0.915 0.000 1.123 35 D CA -0.224 53.342 54.000 -0.724 0.000 0.869 35 D CB -0.153 40.377 40.800 -0.449 0.000 1.032 35 D HN 0.522 nan 8.370 nan 0.000 0.506 36 F N 2.019 121.734 119.950 -0.391 0.000 2.664 36 F HA -0.050 4.477 4.527 -0.000 0.000 0.297 36 F C 2.022 177.742 175.800 -0.134 0.000 1.164 36 F CA 0.364 58.267 58.000 -0.162 0.000 1.472 36 F CB -0.228 38.762 39.000 -0.017 0.000 1.108 36 F HN 0.427 nan 8.300 nan 0.000 0.596 37 N N 0.201 118.866 118.700 -0.059 0.000 2.512 37 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 37 N C 1.503 176.978 175.510 -0.059 0.000 1.073 37 N CA 0.522 53.549 53.050 -0.039 0.000 0.911 37 N CB -0.080 38.370 38.487 -0.061 0.000 0.964 37 N HN 0.383 nan 8.380 nan 0.000 0.447 38 R N 0.450 120.870 120.500 -0.133 0.000 2.310 38 R HA 0.155 4.494 4.340 -0.000 0.000 0.202 38 R C 0.899 177.212 176.300 0.021 0.000 0.933 38 R CA 0.227 56.276 56.100 -0.084 0.000 1.054 38 R CB 0.268 30.472 30.300 -0.160 0.000 0.985 38 R HN 0.075 nan 8.270 nan 0.000 0.489 39 G N 0.123 108.968 108.800 0.074 0.000 2.710 39 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.668 39 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.668 39 G C -0.481 174.538 174.900 0.198 0.000 1.320 39 G CA -0.836 44.336 45.100 0.118 0.000 0.860 39 G HN -0.021 nan 8.290 nan 0.000 0.538 40 V N 1.951 121.925 119.914 0.100 0.000 2.153 40 V HA 0.238 4.357 4.120 -0.000 0.000 0.250 40 V C 0.779 176.714 176.094 -0.266 0.000 1.334 40 V CA -0.156 62.107 62.300 -0.063 0.000 1.249 40 V CB 0.382 32.090 31.823 -0.191 0.000 1.371 40 V HN 0.671 nan 8.190 nan 0.000 0.498 41 N N 2.675 121.263 118.700 -0.187 0.000 2.602 41 N HA 0.145 4.885 4.740 -0.000 0.000 0.238 41 N C 0.776 176.097 175.510 -0.314 0.000 1.084 41 N CA -0.202 52.756 53.050 -0.154 0.000 0.952 41 N CB 0.444 38.915 38.487 -0.026 0.000 1.244 41 N HN 0.461 nan 8.380 nan 0.000 0.512 42 Y N 2.220 122.436 120.300 -0.141 0.000 2.151 42 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 42 Y C 2.388 178.174 175.900 -0.190 0.000 1.166 42 Y CA 1.497 59.496 58.100 -0.168 0.000 1.163 42 Y CB -0.089 38.325 38.460 -0.077 0.000 0.974 42 Y HN 0.443 nan 8.280 nan 0.000 0.511 43 R N 0.351 120.869 120.500 0.029 0.000 2.083 43 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 43 R C 2.367 178.615 176.300 -0.087 0.000 1.137 43 R CA 1.489 57.585 56.100 -0.007 0.000 0.951 43 R CB -0.855 29.451 30.300 0.009 0.000 0.851 43 R HN 0.313 nan 8.270 nan 0.000 0.434 44 A N 0.171 122.898 122.820 -0.154 0.000 1.930 44 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 44 A C 2.000 179.322 177.584 -0.437 0.000 1.175 44 A CA 1.321 53.250 52.037 -0.179 0.000 0.627 44 A CB -0.635 18.340 19.000 -0.043 0.000 0.815 44 A HN 0.356 nan 8.150 nan 0.000 0.443 45 L N -0.212 120.504 121.223 -0.846 0.000 2.017 45 L HA -0.107 4.232 4.340 -0.000 0.000 0.208 45 L C 2.228 178.687 176.870 -0.685 0.000 1.073 45 L CA 1.828 56.002 54.840 -1.110 0.000 0.745 45 L CB -0.557 40.901 42.059 -1.001 0.000 0.894 45 L HN 0.375 nan 8.230 nan 0.000 0.432 46 L N -0.549 120.454 121.223 -0.367 0.000 2.093 46 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 46 L C 2.623 179.538 176.870 0.076 0.000 1.085 46 L CA 1.592 56.381 54.840 -0.086 0.000 0.755 46 L CB -0.563 41.596 42.059 0.167 0.000 0.904 46 L HN 0.467 nan 8.230 nan 0.000 0.435 47 E N 0.462 120.659 120.200 -0.005 0.000 2.106 47 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 47 E C 2.130 178.760 176.600 0.049 0.000 0.984 47 E CA 0.993 57.424 56.400 0.051 0.000 0.806 47 E CB 0.018 29.726 29.700 0.013 0.000 0.750 47 E HN 0.459 nan 8.360 nan 0.000 0.458 48 A N 0.078 122.866 122.820 -0.052 0.000 2.178 48 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 48 A C 1.566 179.169 177.584 0.032 0.000 1.157 48 A CA 0.550 52.571 52.037 -0.028 0.000 0.689 48 A CB -0.660 18.317 19.000 -0.039 0.000 0.787 48 A HN 0.295 nan 8.150 nan 0.000 0.465 49 F N 0.372 120.380 119.950 0.096 0.000 2.216 49 F HA -0.030 4.497 4.527 -0.000 0.000 0.300 49 F C 2.518 178.392 175.800 0.123 0.000 1.085 49 F CA 0.679 58.756 58.000 0.129 0.000 1.326 49 F CB -1.037 38.108 39.000 0.242 0.000 1.027 49 F HN 0.297 nan 8.300 nan 0.000 0.497 50 G N -1.066 107.912 108.800 0.297 0.000 2.450 50 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.220 50 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.220 50 G C 1.451 176.418 174.900 0.112 0.000 1.130 50 G CA 1.573 46.779 45.100 0.177 0.000 0.760 50 G HN 0.417 nan 8.290 nan 0.000 0.557 51 T N -3.716 110.892 114.554 0.090 0.000 3.134 51 T HA 0.250 4.599 4.350 -0.000 0.000 0.260 51 T C 1.781 176.492 174.700 0.018 0.000 1.027 51 T CA 0.781 62.904 62.100 0.039 0.000 0.913 51 T CB 0.525 69.406 68.868 0.021 0.000 1.046 51 T HN 0.005 nan 8.240 nan 0.000 0.553 52 T N 1.428 116.017 114.554 0.059 0.000 2.978 52 T HA 0.499 4.849 4.350 -0.000 0.000 0.262 52 T C 1.074 175.701 174.700 -0.122 0.000 1.063 52 T CA 0.959 63.074 62.100 0.026 0.000 1.140 52 T CB -0.423 68.546 68.868 0.168 0.000 0.886 52 T HN 0.993 nan 8.240 nan 0.000 0.470 53 G N 0.455 109.180 108.800 -0.126 0.000 2.555 53 G HA2 0.170 4.130 3.960 -0.000 0.000 0.686 53 G HA3 0.170 4.130 3.960 -0.000 0.000 0.686 53 G C -0.377 174.378 174.900 -0.242 0.000 1.275 53 G CA -0.797 44.082 45.100 -0.368 0.000 0.871 53 G HN 0.139 nan 8.290 nan 0.000 0.603 54 F N -1.637 118.347 119.950 0.057 0.000 2.976 54 F HA -0.300 4.226 4.527 -0.000 0.000 0.231 54 F C 2.433 178.267 175.800 0.056 0.000 1.102 54 F CA 1.728 59.750 58.000 0.036 0.000 1.448 54 F CB -1.574 37.440 39.000 0.023 0.000 0.701 54 F HN 0.604 nan 8.300 nan 0.000 0.507 55 Q N 0.528 120.498 119.800 0.285 0.000 2.291 55 Q HA 0.087 4.427 4.340 -0.000 0.000 0.205 55 Q C 2.243 178.325 176.000 0.138 0.000 0.970 55 Q CA 1.382 57.301 55.803 0.193 0.000 0.876 55 Q CB -0.839 28.000 28.738 0.168 0.000 0.935 55 Q HN 0.645 nan 8.270 nan 0.000 0.455 56 A N 0.447 123.323 122.820 0.094 0.000 1.902 56 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 56 A C 2.341 180.045 177.584 0.199 0.000 1.181 56 A CA 1.994 54.048 52.037 0.028 0.000 0.623 56 A CB -0.820 18.293 19.000 0.188 0.000 0.818 56 A HN 0.349 nan 8.150 nan 0.000 0.443 57 T N 0.488 115.143 114.554 0.168 0.000 2.788 57 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 57 T C 1.840 176.634 174.700 0.158 0.000 1.044 57 T CA 1.482 63.675 62.100 0.155 0.000 1.139 57 T CB -0.401 68.523 68.868 0.092 0.000 0.867 57 T HN 0.490 nan 8.240 nan 0.000 0.454 58 N N 0.799 119.603 118.700 0.173 0.000 2.223 58 N HA -0.028 4.712 4.740 -0.000 0.000 0.185 58 N C 1.436 177.046 175.510 0.166 0.000 1.016 58 N CA 0.662 53.816 53.050 0.172 0.000 0.863 58 N CB -0.514 38.102 38.487 0.215 0.000 0.983 58 N HN 0.385 nan 8.380 nan 0.000 0.429 59 F N 1.293 121.275 119.950 0.053 0.000 2.102 59 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 59 F C 2.214 178.055 175.800 0.068 0.000 1.105 59 F CA 1.692 59.709 58.000 0.029 0.000 1.239 59 F CB -0.758 38.183 39.000 -0.098 0.000 0.991 59 F HN 0.018 nan 8.300 nan 0.000 0.474 60 G N 0.208 109.056 108.800 0.080 0.000 2.442 60 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 60 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 60 G C 1.823 176.682 174.900 -0.069 0.000 1.141 60 G CA 0.869 45.974 45.100 0.008 0.000 0.763 60 G HN 0.357 nan 8.290 nan 0.000 0.554 61 R N 0.378 120.872 120.500 -0.011 0.000 2.092 61 R HA 0.126 4.466 4.340 -0.000 0.000 0.231 61 R C 3.026 179.304 176.300 -0.038 0.000 1.119 61 R CA 0.985 57.086 56.100 0.001 0.000 0.970 61 R CB -0.314 30.018 30.300 0.053 0.000 0.864 61 R HN 0.342 nan 8.270 nan 0.000 0.440 62 A N 0.720 123.492 122.820 -0.080 0.000 1.902 62 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 62 A C 2.329 179.811 177.584 -0.171 0.000 1.181 62 A CA 1.298 53.282 52.037 -0.087 0.000 0.623 62 A CB -0.542 18.413 19.000 -0.074 0.000 0.818 62 A HN 0.107 nan 8.150 nan 0.000 0.443 63 V N 0.093 119.813 119.914 -0.324 0.000 2.255 63 V HA -0.353 3.767 4.120 -0.000 0.000 0.247 63 V C 2.691 178.682 176.094 -0.172 0.000 1.051 63 V CA 2.398 64.519 62.300 -0.299 0.000 1.018 63 V CB -0.938 30.665 31.823 -0.367 0.000 0.641 63 V HN 0.668 nan 8.190 nan 0.000 0.445 64 Q N -0.907 118.821 119.800 -0.119 0.000 2.096 64 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 64 Q C 2.412 178.374 176.000 -0.063 0.000 0.982 64 Q CA 1.492 57.253 55.803 -0.070 0.000 0.850 64 Q CB -0.238 28.483 28.738 -0.028 0.000 0.901 64 Q HN 0.583 nan 8.270 nan 0.000 0.422 65 Q N -0.070 119.708 119.800 -0.037 0.000 2.079 65 Q HA -0.092 4.247 4.340 -0.000 0.000 0.200 65 Q C 2.273 178.218 176.000 -0.091 0.000 0.974 65 Q CA 1.059 56.864 55.803 0.004 0.000 0.840 65 Q CB -0.215 28.566 28.738 0.073 0.000 0.898 65 Q HN 0.266 nan 8.270 nan 0.000 0.430 66 V N 1.944 121.785 119.914 -0.123 0.000 2.515 66 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 66 V C 1.856 177.758 176.094 -0.320 0.000 1.058 66 V CA 1.391 63.568 62.300 -0.204 0.000 1.064 66 V CB -0.494 31.216 31.823 -0.189 0.000 0.675 66 V HN 0.308 nan 8.190 nan 0.000 0.461 67 N N 0.600 119.147 118.700 -0.255 0.000 2.244 67 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 67 N C 1.884 177.259 175.510 -0.225 0.000 1.016 67 N CA 1.485 54.394 53.050 -0.236 0.000 0.866 67 N CB -0.291 38.100 38.487 -0.159 0.000 0.980 67 N HN 0.488 nan 8.380 nan 0.000 0.430 68 A N 0.887 123.568 122.820 -0.233 0.000 1.930 68 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 68 A C 2.313 179.556 177.584 -0.568 0.000 1.175 68 A CA 0.979 52.849 52.037 -0.279 0.000 0.627 68 A CB -0.406 18.504 19.000 -0.151 0.000 0.815 68 A HN 0.177 nan 8.150 nan 0.000 0.443 69 M N -0.693 118.476 119.600 -0.718 0.000 2.080 69 M HA -0.137 4.343 4.480 -0.000 0.000 0.260 69 M C 2.071 178.190 176.300 -0.302 0.000 1.068 69 M CA 1.689 56.580 55.300 -0.681 0.000 1.109 69 M CB -0.461 31.918 32.600 -0.368 0.000 1.342 69 M HN 0.434 nan 8.290 nan 0.000 0.405 70 I N -0.431 119.991 120.570 -0.246 0.000 2.202 70 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 70 I C 2.471 178.542 176.117 -0.078 0.000 1.091 70 I CA 1.405 62.647 61.300 -0.098 0.000 1.368 70 I CB -0.583 37.321 38.000 -0.160 0.000 1.058 70 I HN 0.392 nan 8.210 nan 0.000 0.410 71 E N 1.536 121.662 120.200 -0.123 0.000 2.085 71 E HA -0.327 4.023 4.350 -0.000 0.000 0.194 71 E C 2.128 178.690 176.600 -0.064 0.000 0.994 71 E CA 1.625 57.973 56.400 -0.087 0.000 0.801 71 E CB 0.063 29.714 29.700 -0.083 0.000 0.743 71 E HN 0.171 nan 8.360 nan 0.000 0.453 72 K N 1.541 121.892 120.400 -0.082 0.000 2.057 72 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 72 K C 2.084 178.689 176.600 0.009 0.000 1.050 72 K CA 1.872 58.152 56.287 -0.013 0.000 0.935 72 K CB -0.256 32.256 32.500 0.020 0.000 0.715 72 K HN 0.048 nan 8.250 nan 0.000 0.439 73 K N 0.261 120.665 120.400 0.006 0.000 2.103 73 K HA -0.104 4.215 4.320 -0.000 0.000 0.207 73 K C 1.664 178.265 176.600 0.002 0.000 1.048 73 K CA 1.485 57.800 56.287 0.048 0.000 0.930 73 K CB -0.116 32.458 32.500 0.123 0.000 0.716 73 K HN 0.219 nan 8.250 nan 0.000 0.444 74 L N 0.990 122.184 121.223 -0.048 0.000 2.554 74 L HA 0.069 4.408 4.340 -0.000 0.000 0.226 74 L C 0.810 177.644 176.870 -0.060 0.000 1.137 74 L CA 0.041 54.820 54.840 -0.102 0.000 0.863 74 L CB -0.183 41.783 42.059 -0.155 0.000 0.985 74 L HN 0.245 nan 8.230 nan 0.000 0.451 75 E N 1.206 121.390 120.200 -0.027 0.000 2.392 75 E HA 0.095 4.445 4.350 -0.000 0.000 0.264 75 E C -2.122 174.476 176.600 -0.004 0.000 1.024 75 E CA -1.856 54.538 56.400 -0.010 0.000 0.903 75 E CB 0.790 30.497 29.700 0.011 0.000 0.963 75 E HN -0.043 nan 8.360 nan 0.000 0.432 76 P HA 0.063 nan 4.420 nan 0.000 0.274 76 P C -0.829 176.480 177.300 0.014 0.000 1.231 76 P CA -0.003 63.097 63.100 0.000 0.000 0.790 76 P CB 0.516 32.214 31.700 -0.003 0.000 0.951 77 L N 1.698 122.932 121.223 0.019 0.000 2.290 77 L HA 0.235 4.574 4.340 -0.000 0.000 0.284 77 L C 1.168 178.054 176.870 0.026 0.000 1.078 77 L CA -0.229 54.630 54.840 0.030 0.000 0.815 77 L CB 0.660 42.741 42.059 0.037 0.000 1.162 77 L HN 0.482 nan 8.230 nan 0.000 0.435 78 S N 2.105 117.822 115.700 0.028 0.000 2.617 78 S HA 0.068 4.538 4.470 -0.000 0.000 0.259 78 S C 0.804 175.421 174.600 0.028 0.000 1.301 78 S CA -0.295 57.919 58.200 0.024 0.000 0.984 78 S CB 1.068 64.281 63.200 0.023 0.000 0.954 78 S HN 0.743 nan 8.310 nan 0.000 0.572 79 Q N 0.151 119.965 119.800 0.023 0.000 2.061 79 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 79 Q C 1.362 177.382 176.000 0.035 0.000 0.984 79 Q CA 2.105 57.923 55.803 0.024 0.000 0.846 79 Q CB -0.277 28.473 28.738 0.019 0.000 0.902 79 Q HN 0.769 nan 8.270 nan 0.000 0.421 80 D N 0.190 120.612 120.400 0.037 0.000 2.097 80 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 80 D C 1.665 178.008 176.300 0.072 0.000 0.984 80 D CA 1.163 55.193 54.000 0.049 0.000 0.826 80 D CB -0.182 40.640 40.800 0.038 0.000 0.973 80 D HN 0.354 nan 8.370 nan 0.000 0.460 81 E N 0.761 120.999 120.200 0.063 0.000 2.031 81 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 81 E C 1.847 178.510 176.600 0.105 0.000 0.994 81 E CA 0.984 57.434 56.400 0.083 0.000 0.800 81 E CB -0.043 29.695 29.700 0.063 0.000 0.752 81 E HN 0.238 nan 8.360 nan 0.000 0.447 82 D N 0.738 121.181 120.400 0.071 0.000 2.158 82 D HA -0.254 4.386 4.640 -0.000 0.000 0.197 82 D C 2.004 178.338 176.300 0.056 0.000 0.995 82 D CA 1.247 55.282 54.000 0.057 0.000 0.846 82 D CB 0.041 40.861 40.800 0.035 0.000 0.941 82 D HN 0.197 nan 8.370 nan 0.000 0.456 83 Q N -0.576 119.261 119.800 0.063 0.000 2.061 83 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 83 Q C 2.352 178.384 176.000 0.053 0.000 0.984 83 Q CA 1.289 57.121 55.803 0.047 0.000 0.846 83 Q CB -0.221 28.550 28.738 0.055 0.000 0.902 83 Q HN 0.463 nan 8.270 nan 0.000 0.421 84 H N -0.550 118.546 119.070 0.044 0.000 2.326 84 H HA -0.043 4.513 4.556 -0.000 0.000 0.301 84 H C 1.810 177.202 175.328 0.106 0.000 1.081 84 H CA 1.551 57.652 56.048 0.088 0.000 1.334 84 H CB 0.051 29.886 29.762 0.123 0.000 1.385 84 H HN 0.413 nan 8.280 nan 0.000 0.504 85 A N 0.383 123.330 122.820 0.212 0.000 2.024 85 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 85 A C 1.988 179.597 177.584 0.041 0.000 1.164 85 A CA 1.826 53.964 52.037 0.168 0.000 0.643 85 A CB -0.417 18.670 19.000 0.145 0.000 0.806 85 A HN 0.439 nan 8.150 nan 0.000 0.451 86 D N -0.710 119.677 120.400 -0.021 0.000 2.349 86 D HA 0.079 4.719 4.640 -0.000 0.000 0.224 86 D C 1.206 177.400 176.300 -0.177 0.000 1.029 86 D CA 0.167 54.124 54.000 -0.072 0.000 0.879 86 D CB -0.250 40.520 40.800 -0.050 0.000 0.906 86 D HN 0.430 nan 8.370 nan 0.000 0.528 87 L N 0.280 121.310 121.223 -0.321 0.000 2.650 87 L HA 0.087 4.426 4.340 -0.000 0.000 0.235 87 L C 0.773 177.232 176.870 -0.685 0.000 1.149 87 L CA 0.271 54.756 54.840 -0.591 0.000 0.887 87 L CB -0.763 40.717 42.059 -0.966 0.000 1.021 87 L HN 0.122 nan 8.230 nan 0.000 0.441 88 T N -5.483 108.849 114.554 -0.370 0.000 2.929 88 T HA 0.265 4.615 4.350 -0.000 0.000 0.284 88 T C 0.667 175.296 174.700 -0.120 0.000 1.014 88 T CA -0.772 61.210 62.100 -0.196 0.000 1.051 88 T CB 2.120 70.983 68.868 -0.008 0.000 1.028 88 T HN -0.149 nan 8.240 nan 0.000 0.485 89 Q N 1.395 121.153 119.800 -0.070 0.000 2.172 89 Q HA 0.083 4.423 4.340 -0.000 0.000 0.200 89 Q C 1.286 177.261 176.000 -0.041 0.000 0.964 89 Q CA 0.905 56.676 55.803 -0.054 0.000 0.855 89 Q CB -0.496 28.224 28.738 -0.030 0.000 0.918 89 Q HN 0.949 nan 8.270 nan 0.000 0.444 90 S N 0.525 116.216 115.700 -0.014 0.000 2.573 90 S HA -0.031 4.439 4.470 -0.000 0.000 0.297 90 S C 0.720 175.284 174.600 -0.060 0.000 1.280 90 S CA -0.157 58.034 58.200 -0.015 0.000 1.061 90 S CB 0.701 63.917 63.200 0.028 0.000 0.812 90 S HN 0.133 nan 8.310 nan 0.000 0.500 91 R N 1.100 121.526 120.500 -0.123 0.000 2.317 91 R HA 0.170 4.510 4.340 -0.000 0.000 0.208 91 R C 0.825 177.017 176.300 -0.180 0.000 0.914 91 R CA 0.010 55.996 56.100 -0.189 0.000 1.060 91 R CB -0.553 29.559 30.300 -0.313 0.000 1.015 91 R HN 0.744 nan 8.270 nan 0.000 0.498 92 R N 2.819 123.265 120.500 -0.090 0.000 2.489 92 R HA 0.083 4.422 4.340 -0.000 0.000 0.287 92 R C -1.945 174.355 176.300 0.000 0.000 1.053 92 R CA -1.100 54.997 56.100 -0.004 0.000 1.036 92 R CB 0.437 30.768 30.300 0.051 0.000 0.966 92 R HN -0.106 nan 8.270 nan 0.000 0.432 93 P HA -0.022 nan 4.420 nan 0.000 0.266 93 P C -0.416 176.903 177.300 0.031 0.000 1.215 93 P CA 0.215 63.327 63.100 0.019 0.000 0.763 93 P CB 0.443 32.161 31.700 0.030 0.000 0.806 94 L N 3.117 124.357 121.223 0.027 0.000 2.514 94 L HA 0.184 4.524 4.340 -0.000 0.000 0.280 94 L C 1.488 178.387 176.870 0.049 0.000 1.223 94 L CA 0.450 55.316 54.840 0.043 0.000 0.864 94 L CB -0.382 41.702 42.059 0.042 0.000 1.118 94 L HN 0.529 nan 8.230 nan 0.000 0.494 95 T N -2.195 112.396 114.554 0.063 0.000 2.865 95 T HA 0.268 4.618 4.350 -0.000 0.000 0.294 95 T C 0.541 175.286 174.700 0.075 0.000 1.119 95 T CA -0.678 61.460 62.100 0.063 0.000 1.007 95 T CB 1.697 70.612 68.868 0.078 0.000 1.225 95 T HN 0.375 nan 8.240 nan 0.000 0.515 96 S N -0.441 115.300 115.700 0.068 0.000 2.561 96 S HA 0.188 4.658 4.470 -0.000 0.000 0.225 96 S C 0.452 175.116 174.600 0.107 0.000 0.977 96 S CA -0.096 58.151 58.200 0.079 0.000 0.926 96 S CB -0.727 62.509 63.200 0.059 0.000 0.769 96 S HN 0.818 nan 8.310 nan 0.000 0.533 97 C N 1.943 121.311 119.300 0.114 0.000 2.727 97 C HA 0.391 4.851 4.460 -0.000 0.000 0.369 97 C C -0.271 174.806 174.990 0.145 0.000 1.067 97 C CA -0.674 58.433 59.018 0.148 0.000 1.273 97 C CB 0.176 27.997 27.740 0.136 0.000 1.778 97 C HN 0.185 nan 8.230 nan 0.000 0.467 98 T N 6.844 121.492 114.554 0.156 0.000 2.737 98 T HA 0.398 4.748 4.350 -0.000 0.000 0.296 98 T C 0.027 174.810 174.700 0.138 0.000 0.922 98 T CA 0.336 62.492 62.100 0.094 0.000 1.079 98 T CB 0.019 68.934 68.868 0.079 0.000 0.892 98 T HN 0.554 nan 8.240 nan 0.000 0.514 99 I N 4.049 124.665 120.570 0.076 0.000 2.336 99 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 99 I C -0.548 175.605 176.117 0.059 0.000 0.991 99 I CA -0.739 60.660 61.300 0.164 0.000 1.227 99 I CB 0.929 39.047 38.000 0.197 0.000 1.366 99 I HN 0.468 nan 8.210 nan 0.000 0.466 100 F N 6.808 126.811 119.950 0.089 0.000 2.410 100 F HA 0.406 4.933 4.527 -0.001 0.000 0.349 100 F C -0.131 175.710 175.800 0.068 0.000 1.117 100 F CA -0.688 57.356 58.000 0.074 0.000 1.104 100 F CB 1.295 40.319 39.000 0.040 0.000 1.122 100 F HN 0.232 nan 8.300 nan 0.000 0.483 101 L N 3.781 125.135 121.223 0.218 0.000 2.319 101 L HA 0.842 5.181 4.340 -0.000 0.000 0.281 101 L C -0.283 176.681 176.870 0.158 0.000 1.005 101 L CA -0.174 54.779 54.840 0.188 0.000 0.828 101 L CB 1.070 43.242 42.059 0.189 0.000 1.227 101 L HN 0.584 nan 8.230 nan 0.000 0.415 102 G N 4.003 112.858 108.800 0.092 0.000 2.448 102 G HA2 0.672 4.631 3.960 -0.000 0.000 0.324 102 G HA3 0.672 4.631 3.960 -0.000 0.000 0.324 102 G C -1.980 172.917 174.900 -0.006 0.000 1.203 102 G CA -0.443 44.622 45.100 -0.058 0.000 0.954 102 G HN 0.713 nan 8.290 nan 0.000 0.480 103 Y N -1.556 118.743 120.300 -0.002 0.000 2.565 103 Y HA 0.634 5.183 4.550 -0.001 0.000 0.330 103 Y C 0.090 175.993 175.900 0.004 0.000 1.150 103 Y CA -1.457 56.621 58.100 -0.038 0.000 1.055 103 Y CB 0.368 38.777 38.460 -0.085 0.000 1.337 103 Y HN 0.757 nan 8.280 nan 0.000 0.457 104 T N -1.186 113.454 114.554 0.144 0.000 2.868 104 T HA 0.211 4.560 4.350 -0.000 0.000 0.292 104 T C 0.925 175.717 174.700 0.154 0.000 1.028 104 T CA 0.068 62.226 62.100 0.096 0.000 1.059 104 T CB 1.461 70.369 68.868 0.067 0.000 0.991 104 T HN 0.777 nan 8.240 nan 0.000 0.531 105 S N 2.005 117.767 115.700 0.103 0.000 2.372 105 S HA -0.253 4.216 4.470 -0.000 0.000 0.227 105 S C 2.072 176.733 174.600 0.101 0.000 1.044 105 S CA 2.067 60.333 58.200 0.109 0.000 1.050 105 S CB -0.940 62.297 63.200 0.062 0.000 0.901 105 S HN 0.996 nan 8.310 nan 0.000 0.447 106 N N 1.336 120.084 118.700 0.079 0.000 2.272 106 N HA -0.088 4.652 4.740 -0.000 0.000 0.185 106 N C 1.516 177.062 175.510 0.059 0.000 1.014 106 N CA 0.987 54.076 53.050 0.064 0.000 0.870 106 N CB -0.507 38.020 38.487 0.067 0.000 0.975 106 N HN 0.349 nan 8.380 nan 0.000 0.433 107 L N -0.122 121.146 121.223 0.075 0.000 2.291 107 L HA 0.013 4.353 4.340 -0.000 0.000 0.214 107 L C 1.845 178.717 176.870 0.002 0.000 1.120 107 L CA 0.267 55.131 54.840 0.039 0.000 0.799 107 L CB -0.186 41.892 42.059 0.031 0.000 0.925 107 L HN 0.300 nan 8.230 nan 0.000 0.446 108 I N -0.965 119.627 120.570 0.037 0.000 2.584 108 I HA -0.136 4.034 4.170 -0.000 0.000 0.255 108 I C 2.481 178.594 176.117 -0.007 0.000 1.145 108 I CA 1.060 62.366 61.300 0.009 0.000 1.462 108 I CB -0.682 37.379 38.000 0.101 0.000 1.102 108 I HN 0.118 nan 8.210 nan 0.000 0.433 109 S N 0.951 116.655 115.700 0.007 0.000 2.402 109 S HA -0.071 4.398 4.470 -0.000 0.000 0.229 109 S C 1.278 175.860 174.600 -0.030 0.000 1.021 109 S CA 0.789 58.980 58.200 -0.016 0.000 0.974 109 S CB -0.188 63.013 63.200 0.001 0.000 0.800 109 S HN 0.646 nan 8.310 nan 0.000 0.484 110 S N 0.592 116.283 115.700 -0.015 0.000 2.634 110 S HA 0.439 4.909 4.470 -0.000 0.000 0.261 110 S C 1.402 175.986 174.600 -0.028 0.000 1.271 110 S CA -0.147 58.043 58.200 -0.015 0.000 0.985 110 S CB 0.875 64.081 63.200 0.009 0.000 0.968 110 S HN 0.240 nan 8.310 nan 0.000 0.568 111 G N -0.142 108.645 108.800 -0.022 0.000 2.776 111 G HA2 0.016 3.976 3.960 -0.000 0.000 0.209 111 G HA3 0.016 3.976 3.960 -0.000 0.000 0.209 111 G C 0.943 175.831 174.900 -0.019 0.000 1.145 111 G CA 0.008 45.090 45.100 -0.029 0.000 0.791 111 G HN 0.638 nan 8.290 nan 0.000 0.530 112 I N 0.757 121.326 120.570 -0.002 0.000 2.916 112 I HA -0.036 4.134 4.170 -0.000 0.000 0.267 112 I C 2.504 178.597 176.117 -0.040 0.000 1.263 112 I CA 0.463 61.779 61.300 0.027 0.000 1.471 112 I CB -0.651 37.377 38.000 0.046 0.000 1.089 112 I HN 0.211 nan 8.210 nan 0.000 0.468 113 R N 1.433 121.889 120.500 -0.074 0.000 2.096 113 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 113 R C 1.777 178.022 176.300 -0.092 0.000 1.127 113 R CA 1.512 57.544 56.100 -0.113 0.000 0.968 113 R CB 0.128 30.376 30.300 -0.087 0.000 0.861 113 R HN 0.244 nan 8.270 nan 0.000 0.440 114 E N -0.634 119.531 120.200 -0.059 0.000 2.107 114 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 114 E C 1.898 178.479 176.600 -0.030 0.000 0.982 114 E CA 1.839 58.212 56.400 -0.045 0.000 0.809 114 E CB -0.213 29.458 29.700 -0.048 0.000 0.756 114 E HN 0.375 nan 8.360 nan 0.000 0.459 115 T N 0.586 115.129 114.554 -0.018 0.000 2.708 115 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 115 T C 1.988 176.720 174.700 0.054 0.000 1.037 115 T CA 1.099 63.202 62.100 0.004 0.000 1.146 115 T CB -0.263 68.643 68.868 0.064 0.000 0.865 115 T HN 0.089 nan 8.240 nan 0.000 0.435 116 I N 0.645 121.225 120.570 0.016 0.000 2.252 116 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 116 I C 2.977 179.016 176.117 -0.130 0.000 1.102 116 I CA 0.983 62.234 61.300 -0.082 0.000 1.385 116 I CB -0.336 37.448 38.000 -0.359 0.000 1.064 116 I HN 0.080 nan 8.210 nan 0.000 0.414 117 R N 0.603 121.029 120.500 -0.123 0.000 2.091 117 R HA -0.257 4.083 4.340 -0.000 0.000 0.238 117 R C 2.426 178.608 176.300 -0.196 0.000 1.136 117 R CA 1.958 57.981 56.100 -0.127 0.000 0.959 117 R CB -0.752 29.517 30.300 -0.052 0.000 0.856 117 R HN 0.367 nan 8.270 nan 0.000 0.437 118 Y N 1.495 121.649 120.300 -0.243 0.000 2.097 118 Y HA -0.244 4.306 4.550 -0.001 0.000 0.282 118 Y C 2.218 177.948 175.900 -0.284 0.000 1.152 118 Y CA 2.041 59.992 58.100 -0.249 0.000 1.136 118 Y CB -0.639 37.731 38.460 -0.151 0.000 0.975 118 Y HN 0.012 nan 8.280 nan 0.000 0.498 119 L N -0.944 120.075 121.223 -0.339 0.000 2.042 119 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 119 L C 2.349 178.920 176.870 -0.499 0.000 1.076 119 L CA 1.439 55.953 54.840 -0.543 0.000 0.749 119 L CB -0.877 40.911 42.059 -0.451 0.000 0.893 119 L HN 0.183 nan 8.230 nan 0.000 0.432 120 V N -0.492 119.202 119.914 -0.365 0.000 2.379 120 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 120 V C 2.460 178.321 176.094 -0.389 0.000 1.044 120 V CA 1.816 63.947 62.300 -0.281 0.000 1.036 120 V CB -0.597 31.129 31.823 -0.162 0.000 0.664 120 V HN 0.533 nan 8.190 nan 0.000 0.453 121 Q N -0.166 119.222 119.800 -0.688 0.000 2.112 121 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 121 Q C 1.628 176.972 176.000 -1.094 0.000 0.987 121 Q CA 1.811 56.832 55.803 -1.303 0.000 0.858 121 Q CB -0.095 27.466 28.738 -1.962 0.000 0.905 121 Q HN 0.715 nan 8.270 nan 0.000 0.420 122 H N 0.222 118.913 119.070 -0.632 0.000 2.537 122 H HA 0.177 4.732 4.556 -0.000 0.000 0.295 122 H C -0.110 175.033 175.328 -0.308 0.000 1.054 122 H CA -0.027 55.743 56.048 -0.464 0.000 1.156 122 H CB 0.133 29.550 29.762 -0.574 0.000 1.468 122 H HN 0.366 nan 8.280 nan 0.000 0.551 123 N N 0.751 119.327 118.700 -0.207 0.000 2.721 123 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 123 N C 0.851 176.290 175.510 -0.119 0.000 1.072 123 N CA 0.615 53.610 53.050 -0.092 0.000 0.710 123 N CB -1.158 37.355 38.487 0.043 0.000 0.993 123 N HN 0.480 nan 8.380 nan 0.000 0.547 124 M N -0.772 118.586 119.600 -0.404 0.000 2.514 124 M HA 0.016 4.496 4.480 -0.000 0.000 0.258 124 M C 1.010 177.132 176.300 -0.298 0.000 1.119 124 M CA 0.616 55.536 55.300 -0.633 0.000 1.111 124 M CB 0.475 32.413 32.600 -1.103 0.000 1.390 124 M HN 0.162 nan 8.290 nan 0.000 0.475 125 V N -4.127 115.650 119.914 -0.230 0.000 3.074 125 V HA 0.489 4.609 4.120 -0.000 0.000 0.314 125 V C -0.930 175.128 176.094 -0.061 0.000 1.117 125 V CA -0.799 61.441 62.300 -0.101 0.000 1.014 125 V CB 1.962 33.717 31.823 -0.114 0.000 1.057 125 V HN 0.102 nan 8.190 nan 0.000 0.438 126 D N 0.543 120.902 120.400 -0.069 0.000 2.455 126 D HA 0.367 5.006 4.640 -0.000 0.000 0.228 126 D C -0.080 176.145 176.300 -0.126 0.000 1.070 126 D CA 0.446 54.391 54.000 -0.093 0.000 0.881 126 D CB 1.117 41.848 40.800 -0.114 0.000 1.087 126 D HN 0.434 nan 8.370 nan 0.000 0.498 127 V N 1.545 121.349 119.914 -0.182 0.000 2.760 127 V HA 0.408 4.528 4.120 -0.000 0.000 0.309 127 V C -0.977 175.146 176.094 0.048 0.000 1.077 127 V CA -0.842 61.401 62.300 -0.096 0.000 0.910 127 V CB 2.518 34.150 31.823 -0.317 0.000 1.008 127 V HN 0.027 nan 8.190 nan 0.000 0.424 128 L N 4.166 125.458 121.223 0.115 0.000 2.334 128 L HA 0.829 5.169 4.340 -0.000 0.000 0.276 128 L C -1.007 175.948 176.870 0.142 0.000 1.014 128 L CA -0.903 54.022 54.840 0.142 0.000 0.815 128 L CB 2.214 44.388 42.059 0.192 0.000 1.268 128 L HN 0.369 nan 8.230 nan 0.000 0.428 129 V N 1.268 121.196 119.914 0.023 0.000 2.623 129 V HA 0.664 4.784 4.120 -0.000 0.000 0.304 129 V C -0.384 175.538 176.094 -0.287 0.000 1.054 129 V CA -0.336 61.982 62.300 0.030 0.000 0.882 129 V CB 2.129 34.057 31.823 0.175 0.000 1.002 129 V HN 0.862 nan 8.190 nan 0.000 0.424 130 T N 2.349 116.765 114.554 -0.230 0.000 2.821 130 T HA 0.623 4.972 4.350 -0.000 0.000 0.306 130 T C -0.221 174.411 174.700 -0.114 0.000 1.313 130 T CA 0.161 62.074 62.100 -0.310 0.000 1.012 130 T CB 2.031 70.672 68.868 -0.379 0.000 1.298 130 T HN 0.908 nan 8.240 nan 0.000 0.502 131 T N 0.689 115.202 114.554 -0.069 0.000 2.862 131 T HA 0.656 5.006 4.350 -0.000 0.000 0.276 131 T C 1.873 176.557 174.700 -0.026 0.000 0.974 131 T CA -0.113 61.962 62.100 -0.041 0.000 0.966 131 T CB 0.441 69.294 68.868 -0.025 0.000 1.072 131 T HN 0.808 nan 8.240 nan 0.000 0.538 132 A N 0.832 123.636 122.820 -0.026 0.000 1.884 132 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 132 A C 2.521 180.102 177.584 -0.005 0.000 1.197 132 A CA 2.374 54.398 52.037 -0.020 0.000 0.637 132 A CB -1.921 17.071 19.000 -0.014 0.000 0.827 132 A HN 1.142 nan 8.150 nan 0.000 0.450 133 G N -1.070 107.737 108.800 0.011 0.000 2.450 133 G HA2 0.006 3.966 3.960 -0.000 0.000 0.220 133 G HA3 0.006 3.966 3.960 -0.000 0.000 0.220 133 G C 1.450 176.382 174.900 0.054 0.000 1.130 133 G CA 1.286 46.401 45.100 0.026 0.000 0.760 133 G HN 0.857 nan 8.290 nan 0.000 0.557 134 G N -0.141 108.711 108.800 0.087 0.000 2.471 134 G HA2 0.006 3.965 3.960 -0.000 0.000 0.219 134 G HA3 0.006 3.965 3.960 -0.000 0.000 0.219 134 G C 1.553 176.600 174.900 0.245 0.000 1.125 134 G CA 1.145 46.368 45.100 0.206 0.000 0.775 134 G HN 0.359 nan 8.290 nan 0.000 0.548 135 V N 1.244 121.173 119.914 0.025 0.000 2.391 135 V HA -0.055 4.065 4.120 -0.000 0.000 0.237 135 V C 2.720 178.797 176.094 -0.028 0.000 1.046 135 V CA 1.687 63.862 62.300 -0.209 0.000 1.053 135 V CB -0.402 31.216 31.823 -0.343 0.000 0.704 135 V HN 0.635 nan 8.190 nan 0.000 0.475 136 E N 0.419 120.587 120.200 -0.053 0.000 2.097 136 E HA -0.301 4.048 4.350 -0.000 0.000 0.196 136 E C 1.791 178.235 176.600 -0.259 0.000 1.000 136 E CA 1.723 58.020 56.400 -0.172 0.000 0.804 136 E CB -0.433 29.118 29.700 -0.248 0.000 0.740 136 E HN 0.539 nan 8.360 nan 0.000 0.454 137 E N 1.034 121.160 120.200 -0.124 0.000 2.268 137 E HA -0.172 4.177 4.350 -0.000 0.000 0.195 137 E C 1.602 178.149 176.600 -0.087 0.000 0.995 137 E CA 1.418 57.743 56.400 -0.125 0.000 0.836 137 E CB -0.246 29.429 29.700 -0.043 0.000 0.763 137 E HN 0.497 nan 8.360 nan 0.000 0.491 138 D N 0.317 120.734 120.400 0.028 0.000 2.123 138 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 138 D C 2.063 178.345 176.300 -0.029 0.000 0.976 138 D CA 0.741 54.771 54.000 0.050 0.000 0.831 138 D CB 0.047 40.990 40.800 0.238 0.000 0.974 138 D HN 0.072 nan 8.370 nan 0.000 0.469 139 L N 0.097 121.295 121.223 -0.042 0.000 2.005 139 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 139 L C 2.640 179.338 176.870 -0.286 0.000 1.072 139 L CA 0.797 55.531 54.840 -0.176 0.000 0.744 139 L CB -0.549 41.434 42.059 -0.126 0.000 0.895 139 L HN 0.115 nan 8.230 nan 0.000 0.433 140 I N 0.015 120.395 120.570 -0.316 0.000 2.335 140 I HA -0.306 3.864 4.170 -0.000 0.000 0.251 140 I C 2.437 178.402 176.117 -0.252 0.000 1.129 140 I CA 1.403 62.511 61.300 -0.321 0.000 1.402 140 I CB -0.336 37.377 38.000 -0.477 0.000 1.069 140 I HN 0.227 nan 8.210 nan 0.000 0.424 141 K N -0.162 120.109 120.400 -0.214 0.000 2.360 141 K HA -0.122 4.198 4.320 -0.000 0.000 0.201 141 K C 1.921 178.420 176.600 -0.168 0.000 1.046 141 K CA 0.899 57.078 56.287 -0.180 0.000 0.945 141 K CB -0.169 32.245 32.500 -0.144 0.000 0.750 141 K HN 0.425 nan 8.250 nan 0.000 0.464 142 C N 0.114 119.300 119.300 -0.189 0.000 2.594 142 C HA 0.130 4.590 4.460 -0.000 0.000 0.265 142 C C 1.995 176.873 174.990 -0.186 0.000 1.351 142 C CA 0.113 59.020 59.018 -0.186 0.000 1.744 142 C CB -0.531 27.073 27.740 -0.225 0.000 1.890 142 C HN 0.391 nan 8.230 nan 0.000 0.551 143 L N -0.234 120.872 121.223 -0.195 0.000 2.425 143 L HA 0.390 4.729 4.340 -0.000 0.000 0.215 143 L C 0.879 177.683 176.870 -0.109 0.000 1.065 143 L CA 0.539 55.290 54.840 -0.148 0.000 0.842 143 L CB -0.215 41.758 42.059 -0.144 0.000 1.033 143 L HN 0.199 nan 8.230 nan 0.000 0.474 144 A N -0.030 122.709 122.820 -0.134 0.000 2.594 144 A HA 0.664 4.984 4.320 -0.000 0.000 0.296 144 A C -2.797 174.681 177.584 -0.177 0.000 1.061 144 A CA -0.867 51.098 52.037 -0.120 0.000 0.689 144 A CB 1.036 19.984 19.000 -0.088 0.000 1.280 144 A HN -0.210 nan 8.150 nan 0.000 0.406 145 P HA 0.468 nan 4.420 nan 0.000 0.276 145 P C -0.363 176.658 177.300 -0.466 0.000 1.261 145 P CA 0.090 62.969 63.100 -0.368 0.000 0.800 145 P CB 1.014 32.423 31.700 -0.485 0.000 1.066 146 T N 0.922 115.208 114.554 -0.448 0.000 2.895 146 T HA 0.496 4.845 4.350 -0.000 0.000 0.283 146 T C -0.635 173.793 174.700 -0.452 0.000 1.014 146 T CA 0.099 62.008 62.100 -0.318 0.000 1.037 146 T CB 0.305 69.072 68.868 -0.168 0.000 1.006 146 T HN 0.202 nan 8.240 nan 0.000 0.468 147 Y N 0.578 120.850 120.300 -0.046 0.000 2.549 147 Y HA 0.568 5.118 4.550 -0.000 0.000 0.339 147 Y C 0.209 176.078 175.900 -0.051 0.000 1.053 147 Y CA -1.313 56.761 58.100 -0.043 0.000 1.105 147 Y CB 1.021 39.459 38.460 -0.036 0.000 1.258 147 Y HN 0.366 nan 8.280 nan 0.000 0.478 148 L N 1.606 122.904 121.223 0.126 0.000 2.397 148 L HA 0.557 4.896 4.340 -0.000 0.000 0.271 148 L C 0.658 177.541 176.870 0.021 0.000 1.148 148 L CA 0.226 55.087 54.840 0.035 0.000 0.825 148 L CB 0.450 42.524 42.059 0.025 0.000 1.117 148 L HN 0.935 nan 8.230 nan 0.000 0.456 149 G N 2.244 111.020 108.800 -0.040 0.000 3.187 149 G HA2 0.586 4.546 3.960 -0.000 0.000 0.175 149 G HA3 0.586 4.546 3.960 -0.000 0.000 0.175 149 G C -1.293 173.559 174.900 -0.080 0.000 1.112 149 G CA -0.281 44.788 45.100 -0.051 0.000 0.821 149 G HN 0.544 nan 8.290 nan 0.000 0.636 150 E N -1.158 118.984 120.200 -0.095 0.000 2.390 150 E HA 0.385 4.735 4.350 -0.000 0.000 0.277 150 E C -0.188 176.362 176.600 -0.083 0.000 0.939 150 E CA -0.771 55.592 56.400 -0.062 0.000 0.769 150 E CB 2.477 32.190 29.700 0.022 0.000 1.251 150 E HN 0.198 nan 8.360 nan 0.000 0.450 151 F N 0.846 120.810 119.950 0.024 0.000 2.234 151 F HA -0.169 4.358 4.527 -0.001 0.000 0.299 151 F C 2.497 178.309 175.800 0.020 0.000 1.087 151 F CA 1.594 59.608 58.000 0.023 0.000 1.340 151 F CB 0.030 39.044 39.000 0.023 0.000 1.031 151 F HN 0.406 nan 8.300 nan 0.000 0.500 152 S N 0.021 115.837 115.700 0.194 0.000 2.561 152 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 152 S C 0.705 175.348 174.600 0.071 0.000 0.977 152 S CA -0.047 58.223 58.200 0.116 0.000 0.926 152 S CB -1.088 62.167 63.200 0.091 0.000 0.769 152 S HN 0.190 nan 8.310 nan 0.000 0.533 153 L N 3.295 124.550 121.223 0.053 0.000 2.628 153 L HA 0.088 4.428 4.340 -0.000 0.000 0.274 153 L C 0.767 177.657 176.870 0.033 0.000 1.209 153 L CA -0.174 54.684 54.840 0.030 0.000 0.930 153 L CB 0.090 42.156 42.059 0.012 0.000 1.183 153 L HN 0.159 nan 8.230 nan 0.000 0.492 154 R N 2.956 123.472 120.500 0.028 0.000 2.570 154 R HA 0.001 4.341 4.340 -0.000 0.000 0.277 154 R C 1.288 177.601 176.300 0.022 0.000 1.039 154 R CA 0.484 56.600 56.100 0.026 0.000 1.065 154 R CB 0.494 30.807 30.300 0.021 0.000 0.964 154 R HN 0.832 nan 8.270 nan 0.000 0.428 155 G N 2.672 111.487 108.800 0.024 0.000 2.432 155 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 155 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 155 G C 1.371 176.281 174.900 0.017 0.000 1.135 155 G CA 0.574 45.687 45.100 0.021 0.000 0.767 155 G HN 0.582 nan 8.290 nan 0.000 0.550 156 K N 0.520 120.929 120.400 0.015 0.000 2.002 156 K HA -0.113 4.206 4.320 -0.000 0.000 0.209 156 K C 2.310 178.917 176.600 0.011 0.000 1.048 156 K CA 1.677 57.972 56.287 0.013 0.000 0.930 156 K CB -0.266 32.241 32.500 0.012 0.000 0.714 156 K HN 0.412 nan 8.250 nan 0.000 0.438 157 E N 0.635 120.842 120.200 0.011 0.000 2.051 157 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 157 E C 2.189 178.794 176.600 0.008 0.000 0.991 157 E CA 1.113 57.517 56.400 0.008 0.000 0.799 157 E CB -0.077 29.627 29.700 0.007 0.000 0.748 157 E HN 0.329 nan 8.360 nan 0.000 0.449 158 L N 0.500 121.729 121.223 0.010 0.000 2.013 158 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 158 L C 3.009 179.889 176.870 0.016 0.000 1.073 158 L CA 1.774 56.621 54.840 0.012 0.000 0.753 158 L CB -0.576 41.493 42.059 0.015 0.000 0.890 158 L HN 0.205 nan 8.230 nan 0.000 0.432 159 R N 0.510 121.021 120.500 0.017 0.000 2.083 159 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 159 R C 2.125 178.435 176.300 0.017 0.000 1.137 159 R CA 1.847 57.959 56.100 0.019 0.000 0.951 159 R CB -0.167 30.143 30.300 0.017 0.000 0.851 159 R HN 0.418 nan 8.270 nan 0.000 0.434 160 E N -0.156 120.052 120.200 0.013 0.000 2.209 160 E HA -0.162 4.187 4.350 -0.000 0.000 0.196 160 E C 0.887 177.493 176.600 0.010 0.000 0.993 160 E CA 0.821 57.228 56.400 0.011 0.000 0.819 160 E CB -0.067 29.637 29.700 0.008 0.000 0.745 160 E HN 0.421 nan 8.360 nan 0.000 0.477 161 N N -0.188 118.518 118.700 0.010 0.000 2.251 161 N HA 0.036 4.776 4.740 -0.000 0.000 0.217 161 N C 0.460 175.979 175.510 0.014 0.000 1.124 161 N CA 0.596 53.650 53.050 0.006 0.000 0.843 161 N CB 1.322 39.807 38.487 -0.002 0.000 1.024 161 N HN 0.187 nan 8.380 nan 0.000 0.501 162 G N 1.336 110.150 108.800 0.024 0.000 2.249 162 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.273 162 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.273 162 G C -0.114 174.818 174.900 0.053 0.000 1.036 162 G CA 0.092 45.216 45.100 0.040 0.000 0.824 162 G HN 0.227 nan 8.290 nan 0.000 0.504 163 I N 0.184 120.780 120.570 0.043 0.000 2.474 163 I HA 0.415 4.584 4.170 -0.000 0.000 0.294 163 I C -0.239 175.913 176.117 0.058 0.000 1.005 163 I CA -1.525 59.806 61.300 0.052 0.000 1.113 163 I CB 1.617 39.633 38.000 0.026 0.000 1.289 163 I HN 0.015 nan 8.210 nan 0.000 0.436 164 N N 5.071 123.821 118.700 0.084 0.000 2.372 164 N HA 0.392 5.132 4.740 -0.000 0.000 0.291 164 N C -0.473 175.073 175.510 0.061 0.000 1.024 164 N CA -0.625 52.470 53.050 0.076 0.000 0.873 164 N CB 2.629 41.185 38.487 0.115 0.000 1.206 164 N HN 0.475 nan 8.380 nan 0.000 0.486 165 R N 2.120 122.642 120.500 0.037 0.000 2.407 165 R HA 0.541 4.881 4.340 -0.000 0.000 0.303 165 R C -0.732 175.578 176.300 0.016 0.000 0.981 165 R CA -0.381 55.729 56.100 0.016 0.000 0.905 165 R CB 0.701 31.005 30.300 0.008 0.000 1.099 165 R HN 0.560 nan 8.270 nan 0.000 0.459 166 I N 5.529 126.094 120.570 -0.008 0.000 2.521 166 I HA 0.250 4.420 4.170 -0.000 0.000 0.277 166 I C 0.773 176.853 176.117 -0.062 0.000 1.054 166 I CA -0.227 61.072 61.300 -0.001 0.000 1.117 166 I CB 1.505 39.512 38.000 0.012 0.000 1.217 166 I HN 1.076 nan 8.210 nan 0.000 0.469 167 G N 5.896 114.676 108.800 -0.033 0.000 2.596 167 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.304 167 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.304 167 G C 0.431 174.857 174.900 -0.790 0.000 1.189 167 G CA 0.797 45.786 45.100 -0.185 0.000 0.986 167 G HN 0.824 nan 8.290 nan 0.000 0.548 168 N N 1.179 119.187 118.700 -1.152 0.000 2.321 168 N HA 0.378 5.118 4.740 -0.000 0.000 0.242 168 N C 0.274 175.569 175.510 -0.358 0.000 1.141 168 N CA 0.068 52.584 53.050 -0.889 0.000 0.864 168 N CB -0.046 37.849 38.487 -0.986 0.000 1.100 168 N HN 0.666 nan 8.380 nan 0.000 0.510 169 L N -0.198 120.880 121.223 -0.241 0.000 2.319 169 L HA 0.617 4.957 4.340 -0.000 0.000 0.267 169 L C -0.450 176.395 176.870 -0.041 0.000 1.011 169 L CA -1.132 53.648 54.840 -0.100 0.000 0.818 169 L CB 1.915 43.930 42.059 -0.073 0.000 1.316 169 L HN -0.089 nan 8.230 nan 0.000 0.432 170 L N 1.805 123.046 121.223 0.030 0.000 2.410 170 L HA 0.633 4.973 4.340 -0.000 0.000 0.270 170 L C -1.094 175.854 176.870 0.130 0.000 0.983 170 L CA -0.711 54.173 54.840 0.073 0.000 0.822 170 L CB 2.429 44.533 42.059 0.075 0.000 1.285 170 L HN 0.202 nan 8.230 nan 0.000 0.409 171 V N 3.459 123.443 119.914 0.117 0.000 2.443 171 V HA 0.397 4.516 4.120 -0.000 0.000 0.293 171 V C -2.343 173.840 176.094 0.149 0.000 1.021 171 V CA -1.746 60.628 62.300 0.123 0.000 0.848 171 V CB 2.092 33.983 31.823 0.113 0.000 0.998 171 V HN 0.537 nan 8.190 nan 0.000 0.424 172 P HA 0.249 nan 4.420 nan 0.000 0.271 172 P C 0.732 178.125 177.300 0.155 0.000 1.216 172 P CA 0.009 63.180 63.100 0.119 0.000 0.776 172 P CB 0.541 32.303 31.700 0.103 0.000 0.881 173 N N 1.549 120.353 118.700 0.174 0.000 2.137 173 N HA -0.269 4.471 4.740 -0.000 0.000 0.190 173 N C 1.484 177.126 175.510 0.219 0.000 1.017 173 N CA 0.778 53.972 53.050 0.241 0.000 0.859 173 N CB -0.142 38.435 38.487 0.150 0.000 1.002 173 N HN 0.555 nan 8.380 nan 0.000 0.428 174 E N 1.754 122.029 120.200 0.124 0.000 2.171 174 E HA -0.194 4.155 4.350 -0.000 0.000 0.197 174 E C 1.234 177.867 176.600 0.054 0.000 0.997 174 E CA 1.410 57.863 56.400 0.088 0.000 0.810 174 E CB -0.190 29.547 29.700 0.061 0.000 0.738 174 E HN 0.279 nan 8.360 nan 0.000 0.467 175 N N -0.721 117.964 118.700 -0.026 0.000 2.104 175 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 175 N C 1.286 176.658 175.510 -0.230 0.000 1.024 175 N CA 1.450 54.377 53.050 -0.205 0.000 0.853 175 N CB -0.461 37.770 38.487 -0.428 0.000 1.008 175 N HN 0.341 nan 8.380 nan 0.000 0.424 176 Y N -0.192 120.181 120.300 0.121 0.000 2.457 176 Y HA -0.004 4.546 4.550 -0.000 0.000 0.292 176 Y C 2.326 178.369 175.900 0.239 0.000 1.125 176 Y CA 0.132 58.355 58.100 0.204 0.000 1.254 176 Y CB -0.475 38.086 38.460 0.170 0.000 1.012 176 Y HN 0.098 nan 8.280 nan 0.000 0.555 177 C N 0.106 119.561 119.300 0.258 0.000 2.453 177 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 177 C C 2.575 177.667 174.990 0.170 0.000 1.262 177 C CA 0.915 60.046 59.018 0.188 0.000 1.718 177 C CB -0.743 27.073 27.740 0.127 0.000 2.031 177 C HN 0.499 nan 8.230 nan 0.000 0.480 178 K N 0.117 120.604 120.400 0.145 0.000 2.057 178 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 178 K C 1.825 178.562 176.600 0.228 0.000 1.049 178 K CA 1.483 57.853 56.287 0.138 0.000 0.931 178 K CB -0.425 32.121 32.500 0.076 0.000 0.714 178 K HN 0.448 nan 8.250 nan 0.000 0.440 179 F N 2.600 122.600 119.950 0.083 0.000 2.095 179 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 179 F C 2.325 178.278 175.800 0.254 0.000 1.104 179 F CA 1.615 59.709 58.000 0.157 0.000 1.232 179 F CB -0.300 38.768 39.000 0.114 0.000 0.987 179 F HN 0.088 nan 8.300 nan 0.000 0.475 180 E N -0.171 120.132 120.200 0.172 0.000 2.085 180 E HA -0.242 4.107 4.350 -0.000 0.000 0.194 180 E C 1.825 178.436 176.600 0.019 0.000 0.994 180 E CA 1.705 58.138 56.400 0.055 0.000 0.801 180 E CB -0.215 29.574 29.700 0.148 0.000 0.743 180 E HN 0.393 nan 8.360 nan 0.000 0.453 181 D N -0.245 120.203 120.400 0.080 0.000 2.144 181 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 181 D C 1.458 177.794 176.300 0.059 0.000 0.984 181 D CA 0.885 54.922 54.000 0.062 0.000 0.834 181 D CB -0.512 40.338 40.800 0.083 0.000 0.955 181 D HN 0.398 nan 8.370 nan 0.000 0.465 182 W N 1.184 122.434 121.300 -0.083 0.000 2.381 182 W HA -0.094 4.565 4.660 -0.001 0.000 0.301 182 W C 2.028 178.442 176.519 -0.174 0.000 1.205 182 W CA 0.681 57.968 57.345 -0.096 0.000 1.285 182 W CB -0.394 29.036 29.460 -0.049 0.000 1.133 182 W HN -0.065 nan 8.180 nan 0.000 0.521 183 L N 0.558 121.633 121.223 -0.248 0.000 2.044 183 L HA -0.158 4.181 4.340 -0.000 0.000 0.205 183 L C 2.374 178.980 176.870 -0.441 0.000 1.075 183 L CA 1.878 56.399 54.840 -0.531 0.000 0.747 183 L CB -1.071 40.619 42.059 -0.615 0.000 0.903 183 L HN -0.068 nan 8.230 nan 0.000 0.435 184 M N 0.389 119.832 119.600 -0.263 0.000 2.103 184 M HA -0.180 4.300 4.480 -0.000 0.000 0.255 184 M C -0.180 176.014 176.300 -0.177 0.000 1.074 184 M CA 2.329 57.536 55.300 -0.155 0.000 1.090 184 M CB -2.588 30.004 32.600 -0.013 0.000 1.325 184 M HN 0.233 nan 8.290 nan 0.000 0.403 185 P HA -0.105 nan 4.420 nan 0.000 0.217 185 P C 1.833 178.984 177.300 -0.248 0.000 1.150 185 P CA 1.416 64.407 63.100 -0.182 0.000 0.832 185 P CB -0.217 31.372 31.700 -0.184 0.000 0.787 186 I N -0.627 119.708 120.570 -0.392 0.000 2.252 186 I HA -0.197 3.972 4.170 -0.000 0.000 0.245 186 I C 2.613 178.499 176.117 -0.385 0.000 1.102 186 I CA 1.165 62.215 61.300 -0.417 0.000 1.385 186 I CB -0.661 36.973 38.000 -0.610 0.000 1.064 186 I HN -0.145 nan 8.210 nan 0.000 0.414 187 L N 0.193 121.135 121.223 -0.468 0.000 2.141 187 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 187 L C 2.156 178.794 176.870 -0.386 0.000 1.094 187 L CA 1.083 55.553 54.840 -0.616 0.000 0.763 187 L CB -0.663 40.725 42.059 -1.119 0.000 0.908 187 L HN 0.269 nan 8.230 nan 0.000 0.437 188 D N -0.364 119.950 120.400 -0.144 0.000 2.097 188 D HA -0.171 4.468 4.640 -0.000 0.000 0.195 188 D C 2.331 178.628 176.300 -0.005 0.000 0.989 188 D CA 1.047 55.087 54.000 0.067 0.000 0.827 188 D CB -0.045 40.790 40.800 0.059 0.000 0.966 188 D HN 0.279 nan 8.370 nan 0.000 0.456 189 Q N 0.114 119.876 119.800 -0.063 0.000 2.084 189 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 189 Q C 2.383 178.399 176.000 0.027 0.000 0.978 189 Q CA 0.800 56.587 55.803 -0.025 0.000 0.844 189 Q CB -0.421 28.287 28.738 -0.051 0.000 0.898 189 Q HN 0.430 nan 8.270 nan 0.000 0.426 190 M N -0.330 119.234 119.600 -0.060 0.000 2.108 190 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 190 M C 2.259 178.668 176.300 0.183 0.000 1.066 190 M CA 1.162 56.460 55.300 -0.005 0.000 1.107 190 M CB -0.339 31.902 32.600 -0.598 0.000 1.356 190 M HN -0.021 nan 8.290 nan 0.000 0.406 191 V N 0.356 120.302 119.914 0.054 0.000 2.343 191 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 191 V C 2.384 178.553 176.094 0.125 0.000 1.051 191 V CA 1.851 64.218 62.300 0.112 0.000 1.036 191 V CB -0.602 31.284 31.823 0.106 0.000 0.654 191 V HN 0.555 nan 8.190 nan 0.000 0.451 192 M N -0.025 119.632 119.600 0.096 0.000 2.080 192 M HA -0.250 4.230 4.480 -0.000 0.000 0.260 192 M C 2.225 178.580 176.300 0.092 0.000 1.068 192 M CA 2.130 57.474 55.300 0.074 0.000 1.109 192 M CB -0.245 32.385 32.600 0.050 0.000 1.342 192 M HN 0.384 nan 8.290 nan 0.000 0.405 193 E N -0.213 120.070 120.200 0.140 0.000 2.110 193 E HA -0.281 4.068 4.350 -0.000 0.000 0.193 193 E C 2.012 178.672 176.600 0.099 0.000 0.988 193 E CA 1.570 58.047 56.400 0.128 0.000 0.804 193 E CB -0.278 29.545 29.700 0.204 0.000 0.745 193 E HN 0.667 nan 8.360 nan 0.000 0.458 194 Q N 0.824 120.744 119.800 0.200 0.000 2.050 194 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 194 Q C 1.670 177.707 176.000 0.061 0.000 0.980 194 Q CA 1.393 57.275 55.803 0.132 0.000 0.840 194 Q CB 0.113 29.021 28.738 0.283 0.000 0.898 194 Q HN 0.186 nan 8.270 nan 0.000 0.424 195 N N -0.325 118.417 118.700 0.070 0.000 2.300 195 N HA -0.073 4.667 4.740 -0.000 0.000 0.179 195 N C 1.728 177.251 175.510 0.022 0.000 1.016 195 N CA 1.781 54.855 53.050 0.040 0.000 0.876 195 N CB 0.034 38.544 38.487 0.040 0.000 0.979 195 N HN 0.490 nan 8.380 nan 0.000 0.432 196 T N -2.579 111.988 114.554 0.023 0.000 3.000 196 T HA 0.238 4.588 4.350 -0.000 0.000 0.248 196 T C 1.293 175.992 174.700 -0.001 0.000 1.034 196 T CA 0.146 62.252 62.100 0.010 0.000 1.060 196 T CB 0.209 69.085 68.868 0.013 0.000 0.983 196 T HN 0.047 nan 8.240 nan 0.000 0.482 197 E N 0.780 120.977 120.200 -0.006 0.000 2.498 197 E HA 0.371 4.721 4.350 -0.000 0.000 0.203 197 E C 1.139 177.708 176.600 -0.053 0.000 1.013 197 E CA -0.018 56.366 56.400 -0.027 0.000 0.927 197 E CB 0.463 30.146 29.700 -0.028 0.000 1.012 197 E HN 0.600 nan 8.360 nan 0.000 0.482 198 G N 1.830 110.602 108.800 -0.047 0.000 2.198 198 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 198 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 198 G C 0.415 175.240 174.900 -0.126 0.000 1.025 198 G CA 0.269 45.330 45.100 -0.065 0.000 0.769 198 G HN 0.165 nan 8.290 nan 0.000 0.507 199 V N -0.020 119.776 119.914 -0.196 0.000 2.740 199 V HA 0.275 4.395 4.120 -0.000 0.000 0.303 199 V C 0.872 176.721 176.094 -0.409 0.000 1.054 199 V CA 0.471 62.525 62.300 -0.409 0.000 1.106 199 V CB 1.345 32.730 31.823 -0.730 0.000 0.957 199 V HN 0.340 nan 8.190 nan 0.000 0.486 200 K N 4.647 124.806 120.400 -0.402 0.000 2.478 200 K HA 0.272 4.591 4.320 -0.000 0.000 0.236 200 K C -0.969 175.508 176.600 -0.205 0.000 1.021 200 K CA -0.261 55.898 56.287 -0.215 0.000 1.010 200 K CB 0.829 33.266 32.500 -0.104 0.000 1.331 200 K HN 0.599 nan 8.250 nan 0.000 0.470 201 W N 2.052 123.356 121.300 0.007 0.000 2.158 201 W HA 0.047 4.708 4.660 0.000 0.000 0.339 201 W C 1.155 177.684 176.519 0.017 0.000 1.294 201 W CA 0.226 57.575 57.345 0.006 0.000 1.231 201 W CB 0.731 30.188 29.460 -0.005 0.000 1.143 201 W HN 0.447 nan 8.180 nan 0.000 0.571 202 T N -0.810 113.935 114.554 0.320 0.000 2.864 202 T HA 0.356 4.706 4.350 -0.000 0.000 0.299 202 T C -2.387 172.426 174.700 0.188 0.000 1.166 202 T CA -2.015 60.208 62.100 0.205 0.000 1.007 202 T CB 1.989 70.961 68.868 0.173 0.000 1.219 202 T HN -0.028 nan 8.240 nan 0.000 0.506 203 P HA -0.177 nan 4.420 nan 0.000 0.215 203 P C 2.028 179.352 177.300 0.039 0.000 1.157 203 P CA 2.145 65.289 63.100 0.073 0.000 0.874 203 P CB -0.101 31.641 31.700 0.069 0.000 0.790 204 S N -0.325 115.390 115.700 0.026 0.000 2.370 204 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 204 S C 1.834 176.430 174.600 -0.007 0.000 1.033 204 S CA 1.362 59.491 58.200 -0.118 0.000 1.011 204 S CB -1.092 61.902 63.200 -0.343 0.000 0.852 204 S HN 0.152 nan 8.310 nan 0.000 0.457 205 K N 0.757 121.225 120.400 0.114 0.000 2.057 205 K HA 0.028 4.348 4.320 -0.000 0.000 0.206 205 K C 2.385 179.188 176.600 0.337 0.000 1.050 205 K CA 1.547 57.966 56.287 0.221 0.000 0.935 205 K CB -0.356 32.293 32.500 0.249 0.000 0.715 205 K HN 0.504 nan 8.250 nan 0.000 0.439 206 M N 1.072 120.841 119.600 0.281 0.000 2.159 206 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 206 M C 1.830 178.131 176.300 0.002 0.000 1.063 206 M CA 1.646 56.966 55.300 0.034 0.000 1.110 206 M CB -0.039 32.497 32.600 -0.106 0.000 1.374 206 M HN 0.066 nan 8.290 nan 0.000 0.411 207 I N 0.425 120.990 120.570 -0.008 0.000 2.394 207 I HA -0.192 3.977 4.170 -0.000 0.000 0.251 207 I C 2.631 178.762 176.117 0.023 0.000 1.136 207 I CA 0.949 62.216 61.300 -0.055 0.000 1.425 207 I CB -0.695 37.208 38.000 -0.160 0.000 1.079 207 I HN 0.413 nan 8.210 nan 0.000 0.425 208 A N 0.956 123.806 122.820 0.049 0.000 1.873 208 A HA -0.224 4.095 4.320 -0.000 0.000 0.215 208 A C 2.353 179.996 177.584 0.098 0.000 1.186 208 A CA 1.638 53.715 52.037 0.067 0.000 0.616 208 A CB -0.467 18.570 19.000 0.060 0.000 0.823 208 A HN 0.257 nan 8.150 nan 0.000 0.442 209 R N 0.354 120.931 120.500 0.128 0.000 2.083 209 R HA -0.043 4.297 4.340 -0.000 0.000 0.237 209 R C 1.865 178.224 176.300 0.098 0.000 1.137 209 R CA 1.830 58.002 56.100 0.120 0.000 0.951 209 R CB -1.041 29.337 30.300 0.130 0.000 0.851 209 R HN 0.514 nan 8.270 nan 0.000 0.434 210 L N -0.778 120.507 121.223 0.102 0.000 2.083 210 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 210 L C 2.354 179.419 176.870 0.325 0.000 1.083 210 L CA 1.484 56.465 54.840 0.234 0.000 0.752 210 L CB -0.835 41.367 42.059 0.239 0.000 0.899 210 L HN 0.476 nan 8.230 nan 0.000 0.433 211 G N -0.336 108.607 108.800 0.239 0.000 2.421 211 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 211 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 211 G C 1.709 176.753 174.900 0.239 0.000 1.143 211 G CA 0.413 45.666 45.100 0.255 0.000 0.784 211 G HN 0.254 nan 8.290 nan 0.000 0.541 212 K N 0.257 120.762 120.400 0.175 0.000 2.025 212 K HA -0.063 4.256 4.320 -0.000 0.000 0.207 212 K C 2.366 179.075 176.600 0.182 0.000 1.049 212 K CA 1.121 57.501 56.287 0.155 0.000 0.933 212 K CB -0.050 32.506 32.500 0.093 0.000 0.714 212 K HN 0.124 nan 8.250 nan 0.000 0.438 213 E N 0.837 121.155 120.200 0.197 0.000 2.077 213 E HA -0.199 4.150 4.350 -0.000 0.000 0.193 213 E C 2.001 178.850 176.600 0.414 0.000 0.989 213 E CA 0.842 57.379 56.400 0.228 0.000 0.800 213 E CB -0.248 29.521 29.700 0.115 0.000 0.746 213 E HN 0.291 nan 8.360 nan 0.000 0.452 214 I N 2.015 122.880 120.570 0.490 0.000 2.567 214 I HA -0.223 3.947 4.170 -0.000 0.000 0.257 214 I C 0.345 176.487 176.117 0.042 0.000 1.184 214 I CA 0.604 62.053 61.300 0.249 0.000 1.451 214 I CB -0.608 37.396 38.000 0.005 0.000 1.089 214 I HN 0.073 nan 8.210 nan 0.000 0.441 215 N N 2.102 120.815 118.700 0.022 0.000 2.702 215 N HA -0.285 4.455 4.740 -0.000 0.000 0.261 215 N C -0.648 174.557 175.510 -0.509 0.000 0.965 215 N CA 0.663 53.572 53.050 -0.235 0.000 0.795 215 N CB -1.191 37.242 38.487 -0.090 0.000 0.909 215 N HN 0.519 nan 8.380 nan 0.000 0.546 216 N N -0.146 118.171 118.700 -0.639 0.000 2.430 216 N HA 0.334 5.074 4.740 -0.000 0.000 0.290 216 N C -2.262 172.894 175.510 -0.591 0.000 1.063 216 N CA -1.811 50.931 53.050 -0.512 0.000 0.883 216 N CB 1.744 40.077 38.487 -0.256 0.000 1.465 216 N HN -0.049 nan 8.380 nan 0.000 0.493 217 P HA -0.051 nan 4.420 nan 0.000 0.231 217 P C 0.162 177.613 177.300 0.252 0.000 1.158 217 P CA 1.039 64.069 63.100 -0.116 0.000 0.763 217 P CB 0.504 32.234 31.700 0.050 0.000 0.805 218 E N -0.397 119.842 120.200 0.065 0.000 2.474 218 E HA 0.044 4.394 4.350 -0.000 0.000 0.194 218 E C 0.658 177.302 176.600 0.075 0.000 1.041 218 E CA -0.051 56.399 56.400 0.083 0.000 0.874 218 E CB 0.200 29.898 29.700 -0.003 0.000 0.914 218 E HN 0.118 nan 8.360 nan 0.000 0.498 219 S N 0.526 116.271 115.700 0.076 0.000 2.489 219 S HA 0.111 4.581 4.470 -0.000 0.000 0.277 219 S C 1.329 175.985 174.600 0.094 0.000 1.230 219 S CA -0.585 57.647 58.200 0.052 0.000 1.053 219 S CB 1.465 64.691 63.200 0.044 0.000 0.955 219 S HN -0.081 nan 8.310 nan 0.000 0.488 220 V N 5.801 125.631 119.914 -0.139 0.000 2.287 220 V HA -0.164 3.955 4.120 -0.000 0.000 0.248 220 V C 1.601 177.487 176.094 -0.346 0.000 1.053 220 V CA 1.950 64.055 62.300 -0.326 0.000 1.027 220 V CB -1.061 30.309 31.823 -0.755 0.000 0.646 220 V HN 0.975 nan 8.190 nan 0.000 0.447 221 Y N -1.238 119.130 120.300 0.113 0.000 2.373 221 Y HA -0.155 4.395 4.550 -0.000 0.000 0.293 221 Y C 2.287 178.212 175.900 0.041 0.000 1.129 221 Y CA 0.913 59.058 58.100 0.076 0.000 1.226 221 Y CB -1.061 37.445 38.460 0.077 0.000 1.000 221 Y HN 0.389 nan 8.280 nan 0.000 0.549 222 Y N -0.992 119.311 120.300 0.005 0.000 2.114 222 Y HA -0.281 4.268 4.550 -0.001 0.000 0.284 222 Y C 1.733 177.511 175.900 -0.204 0.000 1.143 222 Y CA 1.253 59.268 58.100 -0.143 0.000 1.135 222 Y CB -0.952 37.322 38.460 -0.311 0.000 0.980 222 Y HN 0.112 nan 8.280 nan 0.000 0.499 223 W N 0.215 121.288 121.300 -0.378 0.000 2.388 223 W HA -0.081 4.578 4.660 -0.001 0.000 0.294 223 W C 2.754 179.068 176.519 -0.342 0.000 1.212 223 W CA 1.662 58.733 57.345 -0.457 0.000 1.271 223 W CB -0.680 28.627 29.460 -0.256 0.000 1.126 223 W HN 0.188 nan 8.180 nan 0.000 0.535 224 A N 0.996 123.820 122.820 0.006 0.000 1.883 224 A HA -0.336 3.984 4.320 -0.000 0.000 0.217 224 A C 1.888 179.427 177.584 -0.075 0.000 1.186 224 A CA 2.372 54.407 52.037 -0.004 0.000 0.624 224 A CB -1.075 17.976 19.000 0.084 0.000 0.822 224 A HN 0.458 nan 8.150 nan 0.000 0.444 225 Q N -0.069 119.664 119.800 -0.113 0.000 2.172 225 Q HA -0.062 4.277 4.340 -0.000 0.000 0.200 225 Q C 1.832 177.632 176.000 -0.333 0.000 0.964 225 Q CA 1.914 57.620 55.803 -0.162 0.000 0.855 225 Q CB -0.412 28.272 28.738 -0.090 0.000 0.918 225 Q HN 0.657 nan 8.270 nan 0.000 0.444 226 K N 0.358 120.508 120.400 -0.417 0.000 2.057 226 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 226 K C 0.741 177.100 176.600 -0.403 0.000 1.049 226 K CA 1.407 57.419 56.287 -0.458 0.000 0.931 226 K CB 0.020 32.145 32.500 -0.625 0.000 0.714 226 K HN 0.230 nan 8.250 nan 0.000 0.440 227 N N 0.688 119.245 118.700 -0.239 0.000 2.370 227 N HA -0.030 4.710 4.740 -0.000 0.000 0.198 227 N C -0.824 174.654 175.510 -0.054 0.000 1.156 227 N CA 0.359 53.342 53.050 -0.112 0.000 0.839 227 N CB 0.120 38.600 38.487 -0.012 0.000 0.989 227 N HN 0.245 nan 8.380 nan 0.000 0.468 228 H N -0.792 118.267 119.070 -0.018 0.000 2.791 228 H HA -0.158 4.397 4.556 -0.000 0.000 0.302 228 H C -0.305 175.015 175.328 -0.013 0.000 1.198 228 H CA 0.546 56.586 56.048 -0.013 0.000 1.145 228 H CB -1.953 27.806 29.762 -0.004 0.000 1.385 228 H HN 0.299 nan 8.280 nan 0.000 0.409 229 I N 3.159 123.748 120.570 0.031 0.000 2.307 229 I HA 0.181 4.350 4.170 -0.000 0.000 0.289 229 I C -1.698 174.411 176.117 -0.013 0.000 1.021 229 I CA -1.567 59.741 61.300 0.014 0.000 1.224 229 I CB 1.599 39.597 38.000 -0.002 0.000 1.376 229 I HN -0.121 nan 8.210 nan 0.000 0.470 230 P HA 0.138 nan 4.420 nan 0.000 0.275 230 P C -0.784 176.325 177.300 -0.318 0.000 1.228 230 P CA -0.120 62.852 63.100 -0.213 0.000 0.786 230 P CB 1.689 33.264 31.700 -0.209 0.000 0.927 231 V N 3.766 123.409 119.914 -0.453 0.000 2.444 231 V HA 0.356 4.475 4.120 -0.000 0.000 0.294 231 V C -0.199 175.573 176.094 -0.537 0.000 1.022 231 V CA -0.371 61.749 62.300 -0.301 0.000 0.850 231 V CB 0.775 32.565 31.823 -0.056 0.000 0.992 231 V HN 0.348 nan 8.190 nan 0.000 0.426 232 F N 2.155 122.156 119.950 0.085 0.000 2.450 232 F HA 0.709 5.235 4.527 -0.001 0.000 0.332 232 F C 0.685 176.511 175.800 0.043 0.000 1.093 232 F CA -0.525 57.537 58.000 0.103 0.000 1.003 232 F CB 2.124 41.246 39.000 0.204 0.000 1.151 232 F HN 0.395 nan 8.300 nan 0.000 0.474 233 S N 3.410 119.208 115.700 0.163 0.000 2.397 233 S HA 0.299 4.769 4.470 -0.000 0.000 0.190 233 S C -2.181 172.419 174.600 0.000 0.000 1.100 233 S CA -0.903 57.313 58.200 0.025 0.000 1.150 233 S CB 0.573 63.756 63.200 -0.028 0.000 1.302 233 S HN 0.280 nan 8.310 nan 0.000 0.417 234 P HA 0.051 nan 4.420 nan 0.000 0.218 234 P C 0.454 177.716 177.300 -0.063 0.000 1.148 234 P CA 0.727 63.773 63.100 -0.091 0.000 0.822 234 P CB 0.211 31.754 31.700 -0.260 0.000 0.784 235 A N -0.904 121.871 122.820 -0.075 0.000 3.264 235 A HA 0.230 4.550 4.320 -0.000 0.000 0.299 235 A C 1.176 178.736 177.584 -0.040 0.000 1.272 235 A CA -0.322 51.682 52.037 -0.055 0.000 1.030 235 A CB -1.154 17.807 19.000 -0.065 0.000 1.102 235 A HN 0.035 nan 8.150 nan 0.000 0.615 236 L N 0.575 121.781 121.223 -0.028 0.000 2.353 236 L HA -0.091 4.249 4.340 -0.000 0.000 0.220 236 L C 2.391 179.251 176.870 -0.017 0.000 1.133 236 L CA 2.727 57.553 54.840 -0.024 0.000 0.798 236 L CB -0.521 41.527 42.059 -0.018 0.000 0.922 236 L HN 0.599 nan 8.230 nan 0.000 0.445 237 T N -4.738 109.804 114.554 -0.020 0.000 3.085 237 T HA -0.056 4.293 4.350 -0.000 0.000 0.263 237 T C 1.028 175.707 174.700 -0.034 0.000 1.127 237 T CA 0.479 62.566 62.100 -0.022 0.000 1.103 237 T CB -0.478 68.375 68.868 -0.025 0.000 0.921 237 T HN 0.255 nan 8.240 nan 0.000 0.510 238 D N 1.716 122.095 120.400 -0.036 0.000 2.801 238 D HA 0.493 5.133 4.640 -0.000 0.000 0.232 238 D C 0.540 176.819 176.300 -0.034 0.000 1.128 238 D CA 0.213 54.187 54.000 -0.043 0.000 1.003 238 D CB -0.672 40.102 40.800 -0.044 0.000 1.110 238 D HN 0.597 nan 8.370 nan 0.000 0.477 239 G N -0.976 107.806 108.800 -0.029 0.000 2.348 239 G HA2 0.084 4.044 3.960 -0.000 0.000 0.296 239 G HA3 0.084 4.044 3.960 -0.000 0.000 0.296 239 G C 0.466 175.369 174.900 0.006 0.000 1.258 239 G CA 0.023 45.113 45.100 -0.016 0.000 0.868 239 G HN -0.015 nan 8.290 nan 0.000 0.488 240 S N -1.086 114.640 115.700 0.043 0.000 2.368 240 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 240 S C 2.479 177.245 174.600 0.277 0.000 1.030 240 S CA 2.235 60.518 58.200 0.138 0.000 0.999 240 S CB -0.400 62.939 63.200 0.231 0.000 0.844 240 S HN 0.900 nan 8.310 nan 0.000 0.459 241 L N 1.763 123.161 121.223 0.292 0.000 2.131 241 L HA 0.106 4.446 4.340 -0.000 0.000 0.210 241 L C 2.226 179.177 176.870 0.135 0.000 1.092 241 L CA 2.161 57.191 54.840 0.317 0.000 0.759 241 L CB -1.353 40.855 42.059 0.248 0.000 0.903 241 L HN 0.378 nan 8.230 nan 0.000 0.435 242 G N -1.333 107.508 108.800 0.068 0.000 2.402 242 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 242 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 242 G C 1.253 176.145 174.900 -0.013 0.000 1.162 242 G CA 0.683 45.789 45.100 0.010 0.000 0.777 242 G HN 0.395 nan 8.290 nan 0.000 0.539 243 D N 0.672 121.051 120.400 -0.034 0.000 2.092 243 D HA -0.120 4.520 4.640 -0.000 0.000 0.193 243 D C 2.622 178.829 176.300 -0.155 0.000 0.994 243 D CA 0.953 54.851 54.000 -0.169 0.000 0.828 243 D CB -0.213 40.565 40.800 -0.038 0.000 0.963 243 D HN 0.118 nan 8.370 nan 0.000 0.450 244 M N 0.208 119.873 119.600 0.108 0.000 2.086 244 M HA -0.074 4.405 4.480 -0.000 0.000 0.261 244 M C 2.546 178.917 176.300 0.118 0.000 1.067 244 M CA 0.888 56.300 55.300 0.187 0.000 1.116 244 M CB -1.054 31.620 32.600 0.123 0.000 1.348 244 M HN 0.068 nan 8.290 nan 0.000 0.407 245 I N -0.628 119.971 120.570 0.047 0.000 2.208 245 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 245 I C 2.421 178.579 176.117 0.069 0.000 1.097 245 I CA 1.258 62.571 61.300 0.022 0.000 1.363 245 I CB -0.539 37.455 38.000 -0.011 0.000 1.051 245 I HN 0.101 nan 8.210 nan 0.000 0.413 246 F N 1.664 121.548 119.950 -0.109 0.000 2.075 246 F HA -0.267 4.259 4.527 -0.002 0.000 0.297 246 F C 2.139 177.963 175.800 0.041 0.000 1.113 246 F CA 1.647 59.569 58.000 -0.130 0.000 1.218 246 F CB -0.533 38.300 39.000 -0.278 0.000 0.984 246 F HN -0.109 nan 8.300 nan 0.000 0.472 247 F N 0.122 120.109 119.950 0.062 0.000 2.102 247 F HA -0.193 4.334 4.527 0.000 0.000 0.298 247 F C 2.888 178.690 175.800 0.003 0.000 1.105 247 F CA 1.815 59.822 58.000 0.010 0.000 1.239 247 F CB -1.726 37.343 39.000 0.114 0.000 0.991 247 F HN 0.204 nan 8.300 nan 0.000 0.474 248 H N 0.533 119.680 119.070 0.128 0.000 2.352 248 H HA -0.163 4.392 4.556 -0.001 0.000 0.299 248 H C 2.315 177.595 175.328 -0.080 0.000 1.097 248 H CA 1.883 57.941 56.048 0.015 0.000 1.311 248 H CB -0.166 29.581 29.762 -0.026 0.000 1.377 248 H HN 0.325 nan 8.280 nan 0.000 0.504 249 S N -0.207 115.427 115.700 -0.110 0.000 2.440 249 S HA -0.183 4.287 4.470 -0.000 0.000 0.238 249 S C 1.804 176.114 174.600 -0.483 0.000 1.010 249 S CA 1.104 59.121 58.200 -0.304 0.000 0.972 249 S CB -0.820 62.146 63.200 -0.390 0.000 0.774 249 S HN 0.440 nan 8.310 nan 0.000 0.501 250 Y N 2.641 122.820 120.300 -0.202 0.000 2.475 250 Y HA 0.170 4.721 4.550 0.002 0.000 0.289 250 Y C 2.445 178.249 175.900 -0.160 0.000 1.121 250 Y CA 0.884 58.878 58.100 -0.177 0.000 1.257 250 Y CB -0.100 38.249 38.460 -0.185 0.000 1.026 250 Y HN 0.533 nan 8.280 nan 0.000 0.555 251 K N -1.064 119.272 120.400 -0.107 0.000 2.214 251 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 251 K C 0.410 176.878 176.600 -0.219 0.000 1.049 251 K CA 0.903 57.105 56.287 -0.141 0.000 0.978 251 K CB 0.127 32.533 32.500 -0.157 0.000 0.842 251 K HN -0.100 nan 8.250 nan 0.000 0.474 252 N N 2.448 120.905 118.700 -0.404 0.000 2.851 252 N HA 0.298 5.038 4.740 -0.000 0.000 0.248 252 N C -2.790 172.578 175.510 -0.236 0.000 1.221 252 N CA -2.091 50.754 53.050 -0.342 0.000 0.847 252 N CB 1.377 39.569 38.487 -0.492 0.000 1.150 252 N HN 0.150 nan 8.380 nan 0.000 0.507 253 P HA 0.253 nan 4.420 nan 0.000 0.274 253 P C 0.655 177.920 177.300 -0.059 0.000 1.237 253 P CA 0.472 63.494 63.100 -0.130 0.000 0.793 253 P CB 1.263 32.886 31.700 -0.127 0.000 0.977 254 G N 0.112 108.883 108.800 -0.049 0.000 2.255 254 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.196 254 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.196 254 G C -0.215 174.699 174.900 0.023 0.000 0.998 254 G CA -0.143 44.953 45.100 -0.007 0.000 0.656 254 G HN 0.616 nan 8.290 nan 0.000 0.490 255 L N 2.326 123.563 121.223 0.024 0.000 2.559 255 L HA 0.558 4.898 4.340 -0.000 0.000 0.274 255 L C 0.260 177.155 176.870 0.041 0.000 1.205 255 L CA 0.120 54.979 54.840 0.033 0.000 0.907 255 L CB 1.072 43.116 42.059 -0.026 0.000 1.153 255 L HN 0.124 nan 8.230 nan 0.000 0.490 256 V N 7.204 127.175 119.914 0.095 0.000 2.448 256 V HA 0.399 4.519 4.120 -0.000 0.000 0.295 256 V C -0.085 176.091 176.094 0.136 0.000 1.025 256 V CA -0.590 61.766 62.300 0.094 0.000 0.859 256 V CB 1.698 33.576 31.823 0.092 0.000 0.988 256 V HN 0.567 nan 8.190 nan 0.000 0.431 257 L N 4.144 125.424 121.223 0.095 0.000 2.324 257 L HA 0.463 4.803 4.340 -0.000 0.000 0.274 257 L C -0.581 176.345 176.870 0.093 0.000 1.012 257 L CA -0.452 54.455 54.840 0.111 0.000 0.859 257 L CB 1.584 43.681 42.059 0.063 0.000 1.224 257 L HN 0.645 nan 8.230 nan 0.000 0.429 258 D N 3.153 123.618 120.400 0.108 0.000 2.264 258 D HA 0.207 4.846 4.640 -0.000 0.000 0.250 258 D C 0.981 177.336 176.300 0.092 0.000 1.113 258 D CA -0.315 53.735 54.000 0.084 0.000 0.871 258 D CB 1.215 42.061 40.800 0.077 0.000 1.167 258 D HN 0.520 nan 8.370 nan 0.000 0.447 259 I N 1.024 121.639 120.570 0.075 0.000 3.860 259 I HA 0.073 4.243 4.170 -0.000 0.000 0.319 259 I C 1.070 177.239 176.117 0.086 0.000 1.279 259 I CA -0.301 61.049 61.300 0.085 0.000 1.220 259 I CB 0.220 38.253 38.000 0.055 0.000 1.027 259 I HN 0.192 nan 8.210 nan 0.000 0.428 260 V N 1.784 121.740 119.914 0.069 0.000 2.323 260 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 260 V C 2.720 178.854 176.094 0.066 0.000 1.041 260 V CA 2.278 64.613 62.300 0.059 0.000 1.025 260 V CB -0.606 31.243 31.823 0.044 0.000 0.656 260 V HN 0.459 nan 8.190 nan 0.000 0.451 261 E N 0.884 121.129 120.200 0.076 0.000 2.085 261 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 261 E C 1.734 178.406 176.600 0.119 0.000 0.994 261 E CA 1.759 58.210 56.400 0.084 0.000 0.801 261 E CB -0.472 29.277 29.700 0.082 0.000 0.743 261 E HN 0.555 nan 8.360 nan 0.000 0.453 262 D N -0.796 119.704 120.400 0.166 0.000 2.218 262 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 262 D C 1.682 178.034 176.300 0.086 0.000 0.976 262 D CA 0.603 54.763 54.000 0.267 0.000 0.853 262 D CB -0.121 40.894 40.800 0.357 0.000 0.939 262 D HN 0.234 nan 8.370 nan 0.000 0.481 263 L N 0.368 121.623 121.223 0.054 0.000 2.131 263 L HA 0.027 4.367 4.340 -0.000 0.000 0.206 263 L C 2.021 178.839 176.870 -0.087 0.000 1.087 263 L CA 1.456 56.281 54.840 -0.025 0.000 0.767 263 L CB -0.177 41.902 42.059 0.033 0.000 0.917 263 L HN -0.168 nan 8.230 nan 0.000 0.441 264 R N -0.706 119.782 120.500 -0.019 0.000 2.073 264 R HA -0.118 4.221 4.340 -0.000 0.000 0.234 264 R C 2.271 178.562 176.300 -0.015 0.000 1.134 264 R CA 1.856 57.952 56.100 -0.007 0.000 0.952 264 R CB -0.586 29.733 30.300 0.032 0.000 0.850 264 R HN 0.374 nan 8.270 nan 0.000 0.433 265 L N 0.404 121.636 121.223 0.014 0.000 1.989 265 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 265 L C 2.568 179.367 176.870 -0.119 0.000 1.071 265 L CA 1.372 56.256 54.840 0.073 0.000 0.749 265 L CB -0.402 41.849 42.059 0.320 0.000 0.890 265 L HN 0.259 nan 8.230 nan 0.000 0.431 266 I N -0.312 119.877 120.570 -0.635 0.000 2.315 266 I HA -0.256 3.913 4.170 -0.000 0.000 0.248 266 I C 2.190 178.144 176.117 -0.272 0.000 1.117 266 I CA 1.152 61.965 61.300 -0.811 0.000 1.404 266 I CB -0.094 37.094 38.000 -1.354 0.000 1.071 266 I HN 0.334 nan 8.210 nan 0.000 0.419 267 N N 0.677 119.237 118.700 -0.234 0.000 2.142 267 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 267 N C 1.889 177.367 175.510 -0.053 0.000 1.023 267 N CA 2.154 55.118 53.050 -0.143 0.000 0.852 267 N CB -0.836 37.571 38.487 -0.133 0.000 0.998 267 N HN 0.517 nan 8.380 nan 0.000 0.424 268 T N -0.964 113.594 114.554 0.007 0.000 2.881 268 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 268 T C 1.645 176.452 174.700 0.178 0.000 1.068 268 T CA 0.860 63.027 62.100 0.111 0.000 1.131 268 T CB -0.123 68.881 68.868 0.225 0.000 0.871 268 T HN 0.047 nan 8.240 nan 0.000 0.479 269 Q N 0.979 120.875 119.800 0.160 0.000 2.170 269 Q HA 0.091 4.430 4.340 -0.000 0.000 0.203 269 Q C 2.650 178.817 176.000 0.278 0.000 0.976 269 Q CA 1.702 57.626 55.803 0.200 0.000 0.858 269 Q CB -0.612 28.224 28.738 0.163 0.000 0.907 269 Q HN 0.774 nan 8.270 nan 0.000 0.433 270 A N 0.356 123.346 122.820 0.284 0.000 1.903 270 A HA -0.018 4.301 4.320 -0.000 0.000 0.213 270 A C 2.138 179.751 177.584 0.047 0.000 1.185 270 A CA 0.410 52.585 52.037 0.230 0.000 0.628 270 A CB -0.442 18.565 19.000 0.012 0.000 0.830 270 A HN 0.252 nan 8.150 nan 0.000 0.446 271 I N -1.373 119.141 120.570 -0.093 0.000 2.208 271 I HA -0.245 3.924 4.170 -0.000 0.000 0.245 271 I C 1.156 177.049 176.117 -0.374 0.000 1.097 271 I CA 1.334 62.443 61.300 -0.318 0.000 1.363 271 I CB -0.274 37.387 38.000 -0.564 0.000 1.051 271 I HN 0.274 nan 8.210 nan 0.000 0.413 272 F N 1.108 121.138 119.950 0.134 0.000 2.660 272 F HA 0.386 4.913 4.527 -0.001 0.000 0.297 272 F C 0.989 176.901 175.800 0.187 0.000 1.132 272 F CA -0.554 57.545 58.000 0.166 0.000 1.372 272 F CB -0.623 38.392 39.000 0.025 0.000 1.003 272 F HN -0.141 nan 8.300 nan 0.000 0.524 273 A N 0.519 123.486 122.820 0.246 0.000 2.327 273 A HA 0.299 4.619 4.320 -0.000 0.000 0.283 273 A C 1.626 179.315 177.584 0.176 0.000 1.127 273 A CA -0.526 51.637 52.037 0.210 0.000 0.810 273 A CB 0.732 19.855 19.000 0.205 0.000 1.066 273 A HN 0.372 nan 8.150 nan 0.000 0.492 274 K N 0.308 120.802 120.400 0.158 0.000 2.062 274 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 274 K C -0.051 176.607 176.600 0.097 0.000 1.051 274 K CA 1.326 57.681 56.287 0.114 0.000 0.941 274 K CB -0.139 32.425 32.500 0.106 0.000 0.719 274 K HN 0.725 nan 8.250 nan 0.000 0.440 275 C N -0.045 119.334 119.300 0.133 0.000 3.173 275 C HA 0.491 4.951 4.460 -0.000 0.000 0.310 275 C C -0.907 174.206 174.990 0.204 0.000 1.306 275 C CA -0.815 58.295 59.018 0.154 0.000 1.426 275 C CB 1.863 29.731 27.740 0.214 0.000 1.800 275 C HN 0.594 nan 8.230 nan 0.000 0.470 276 T N -0.561 114.127 114.554 0.223 0.000 2.909 276 T HA 0.828 5.178 4.350 -0.000 0.000 0.299 276 T C -0.564 174.332 174.700 0.327 0.000 1.073 276 T CA -0.317 61.957 62.100 0.289 0.000 0.999 276 T CB 1.869 70.898 68.868 0.268 0.000 1.098 276 T HN 1.259 nan 8.240 nan 0.000 0.477 277 G N 1.841 110.852 108.800 0.353 0.000 2.542 277 G HA2 0.643 4.603 3.960 -0.000 0.000 0.311 277 G HA3 0.643 4.603 3.960 -0.000 0.000 0.311 277 G C -0.996 174.059 174.900 0.258 0.000 1.298 277 G CA -1.101 44.190 45.100 0.318 0.000 0.973 277 G HN 0.808 nan 8.290 nan 0.000 0.487 278 M N 2.048 121.725 119.600 0.128 0.000 2.253 278 M HA 0.476 4.956 4.480 -0.000 0.000 0.314 278 M C -0.931 175.346 176.300 -0.038 0.000 1.019 278 M CA -0.422 54.897 55.300 0.031 0.000 0.932 278 M CB 2.517 35.030 32.600 -0.146 0.000 1.606 278 M HN 0.214 nan 8.290 nan 0.000 0.430 279 I N 5.168 125.754 120.570 0.026 0.000 2.448 279 I HA 0.472 4.642 4.170 -0.000 0.000 0.281 279 I C -0.956 175.143 176.117 -0.030 0.000 1.027 279 I CA -0.396 60.918 61.300 0.022 0.000 1.111 279 I CB 1.254 39.366 38.000 0.186 0.000 1.236 279 I HN 0.656 nan 8.210 nan 0.000 0.452 280 I N 7.094 127.586 120.570 -0.131 0.000 2.389 280 I HA 0.391 4.561 4.170 -0.000 0.000 0.288 280 I C -0.528 175.576 176.117 -0.022 0.000 0.999 280 I CA -0.604 60.653 61.300 -0.073 0.000 1.129 280 I CB 1.776 39.719 38.000 -0.096 0.000 1.288 280 I HN 0.319 nan 8.210 nan 0.000 0.444 281 L N 6.580 127.783 121.223 -0.033 0.000 2.262 281 L HA 0.766 5.105 4.340 -0.000 0.000 0.288 281 L C 0.706 177.589 176.870 0.022 0.000 1.035 281 L CA -0.366 54.448 54.840 -0.043 0.000 0.820 281 L CB 0.825 42.785 42.059 -0.165 0.000 1.204 281 L HN 0.927 nan 8.230 nan 0.000 0.424 282 G N 2.334 111.157 108.800 0.038 0.000 2.728 282 G HA2 0.095 4.054 3.960 -0.000 0.000 0.294 282 G HA3 0.095 4.054 3.960 -0.000 0.000 0.294 282 G C -0.313 174.615 174.900 0.046 0.000 1.342 282 G CA -0.437 44.687 45.100 0.040 0.000 0.866 282 G HN 0.950 nan 8.290 nan 0.000 0.534 283 G N -2.216 106.603 108.800 0.031 0.000 3.262 283 G HA2 1.053 5.012 3.960 -0.000 0.000 0.229 283 G HA3 1.053 5.012 3.960 -0.000 0.000 0.229 283 G C 0.966 175.877 174.900 0.018 0.000 1.280 283 G CA 1.032 46.148 45.100 0.028 0.000 0.951 283 G HN 2.779 nan 8.290 nan 0.000 0.589 284 G N -2.021 106.784 108.800 0.008 0.000 2.527 284 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.227 284 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.227 284 G C 1.044 175.951 174.900 0.012 0.000 1.291 284 G CA 0.616 45.712 45.100 -0.006 0.000 0.904 284 G HN 1.436 nan 8.290 nan 0.000 0.577 285 V N 0.485 120.392 119.914 -0.011 0.000 2.380 285 V HA -0.214 3.905 4.120 -0.000 0.000 0.251 285 V C 3.116 179.237 176.094 0.045 0.000 1.063 285 V CA 2.598 64.895 62.300 -0.006 0.000 1.055 285 V CB -0.954 30.829 31.823 -0.067 0.000 0.657 285 V HN 0.762 nan 8.190 nan 0.000 0.455 286 V N 0.075 120.002 119.914 0.021 0.000 2.332 286 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 286 V C 2.431 178.560 176.094 0.059 0.000 1.055 286 V CA 2.583 64.898 62.300 0.026 0.000 1.038 286 V CB -0.659 31.144 31.823 -0.033 0.000 0.651 286 V HN 0.628 nan 8.190 nan 0.000 0.450 287 K N -0.618 119.822 120.400 0.067 0.000 2.001 287 K HA -0.231 4.088 4.320 -0.000 0.000 0.208 287 K C 2.429 179.072 176.600 0.071 0.000 1.048 287 K CA 1.687 58.026 56.287 0.087 0.000 0.932 287 K CB -0.436 32.132 32.500 0.114 0.000 0.715 287 K HN 0.551 nan 8.250 nan 0.000 0.437 288 H N -0.505 118.564 119.070 -0.002 0.000 2.389 288 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 288 H C 1.938 177.256 175.328 -0.017 0.000 1.081 288 H CA 2.001 58.023 56.048 -0.044 0.000 1.345 288 H CB 0.039 29.754 29.762 -0.079 0.000 1.393 288 H HN 0.399 nan 8.280 nan 0.000 0.520 289 H N 0.399 119.471 119.070 0.005 0.000 2.387 289 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 289 H C 2.499 177.740 175.328 -0.145 0.000 1.090 289 H CA 1.690 57.715 56.048 -0.039 0.000 1.332 289 H CB -0.194 29.576 29.762 0.013 0.000 1.386 289 H HN 0.324 nan 8.280 nan 0.000 0.516 290 I N -0.506 120.002 120.570 -0.103 0.000 2.233 290 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 290 I C 2.652 178.534 176.117 -0.393 0.000 1.093 290 I CA 0.927 62.073 61.300 -0.257 0.000 1.380 290 I CB -0.460 37.468 38.000 -0.120 0.000 1.067 290 I HN 0.326 nan 8.210 nan 0.000 0.413 291 A N 0.842 123.485 122.820 -0.295 0.000 1.908 291 A HA -0.279 4.040 4.320 -0.000 0.000 0.218 291 A C 2.049 179.404 177.584 -0.382 0.000 1.181 291 A CA 2.407 54.263 52.037 -0.303 0.000 0.627 291 A CB -0.849 18.003 19.000 -0.246 0.000 0.818 291 A HN 0.429 nan 8.150 nan 0.000 0.445 292 N N -0.081 118.324 118.700 -0.491 0.000 2.188 292 N HA -0.032 4.708 4.740 -0.000 0.000 0.184 292 N C 1.723 177.035 175.510 -0.332 0.000 1.018 292 N CA 1.512 54.300 53.050 -0.435 0.000 0.858 292 N CB -0.350 37.875 38.487 -0.437 0.000 0.989 292 N HN 0.392 nan 8.380 nan 0.000 0.426 293 A N 0.367 122.949 122.820 -0.395 0.000 1.933 293 A HA -0.088 4.231 4.320 -0.000 0.000 0.218 293 A C 1.969 179.353 177.584 -0.333 0.000 1.175 293 A CA 1.236 53.050 52.037 -0.372 0.000 0.628 293 A CB -0.510 18.224 19.000 -0.444 0.000 0.814 293 A HN 0.351 nan 8.150 nan 0.000 0.444 294 N N -0.350 118.111 118.700 -0.398 0.000 2.396 294 N HA -0.092 4.648 4.740 -0.000 0.000 0.180 294 N C 1.541 176.939 175.510 -0.187 0.000 1.028 294 N CA 1.071 53.938 53.050 -0.306 0.000 0.893 294 N CB -0.147 38.135 38.487 -0.340 0.000 0.967 294 N HN 0.426 nan 8.380 nan 0.000 0.440 295 L N 1.165 122.281 121.223 -0.179 0.000 2.131 295 L HA 0.001 4.340 4.340 -0.000 0.000 0.210 295 L C 1.913 178.729 176.870 -0.089 0.000 1.092 295 L CA 1.326 56.103 54.840 -0.105 0.000 0.759 295 L CB -0.489 41.513 42.059 -0.096 0.000 0.903 295 L HN 0.031 nan 8.230 nan 0.000 0.435 296 M N 0.124 119.653 119.600 -0.119 0.000 2.446 296 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 296 M C 1.743 177.980 176.300 -0.105 0.000 1.066 296 M CA 1.232 56.468 55.300 -0.106 0.000 1.087 296 M CB -0.925 31.599 32.600 -0.126 0.000 1.406 296 M HN 0.497 nan 8.290 nan 0.000 0.459 297 R N -0.741 119.697 120.500 -0.104 0.000 2.509 297 R HA 0.215 4.554 4.340 -0.000 0.000 0.300 297 R C 0.315 176.573 176.300 -0.070 0.000 0.985 297 R CA -0.065 55.980 56.100 -0.091 0.000 1.092 297 R CB -0.220 30.033 30.300 -0.079 0.000 1.237 297 R HN 0.227 nan 8.270 nan 0.000 0.546 298 N N 0.542 119.204 118.700 -0.063 0.000 2.815 298 N HA -0.139 4.600 4.740 -0.000 0.000 0.249 298 N C -0.496 174.987 175.510 -0.044 0.000 1.114 298 N CA 1.123 54.146 53.050 -0.045 0.000 0.717 298 N CB -0.855 37.608 38.487 -0.040 0.000 1.074 298 N HN 0.792 nan 8.380 nan 0.000 0.555 299 G N -1.375 107.390 108.800 -0.059 0.000 2.640 299 G HA2 0.371 4.330 3.960 -0.000 0.000 0.686 299 G HA3 0.371 4.330 3.960 -0.000 0.000 0.686 299 G C -0.388 174.472 174.900 -0.067 0.000 1.229 299 G CA 0.056 45.122 45.100 -0.057 0.000 0.796 299 G HN 0.733 nan 8.290 nan 0.000 0.654 300 A N 0.522 123.301 122.820 -0.069 0.000 2.322 300 A HA 0.692 5.012 4.320 -0.000 0.000 0.269 300 A C 1.099 178.637 177.584 -0.077 0.000 1.094 300 A CA 0.473 52.477 52.037 -0.055 0.000 0.807 300 A CB 0.474 19.443 19.000 -0.051 0.000 1.047 300 A HN 0.681 nan 8.150 nan 0.000 0.487 301 D N -0.669 119.666 120.400 -0.108 0.000 2.249 301 D HA 0.062 4.702 4.640 -0.000 0.000 0.205 301 D C -0.680 175.250 176.300 -0.616 0.000 0.962 301 D CA 1.612 55.387 54.000 -0.374 0.000 0.860 301 D CB 0.149 40.682 40.800 -0.445 0.000 0.955 301 D HN 0.605 nan 8.370 nan 0.000 0.505 302 Y N -0.414 119.904 120.300 0.030 0.000 2.492 302 Y HA 0.555 5.105 4.550 -0.001 0.000 0.346 302 Y C -0.414 175.493 175.900 0.010 0.000 0.997 302 Y CA -1.216 56.901 58.100 0.028 0.000 1.025 302 Y CB 2.340 40.819 38.460 0.032 0.000 1.263 302 Y HN -0.209 nan 8.280 nan 0.000 0.454 303 A N 1.683 124.595 122.820 0.154 0.000 2.488 303 A HA 0.804 5.124 4.320 -0.000 0.000 0.295 303 A C -2.083 175.510 177.584 0.015 0.000 1.045 303 A CA -0.646 51.399 52.037 0.013 0.000 0.703 303 A CB 1.184 20.204 19.000 0.034 0.000 1.271 303 A HN 0.490 nan 8.150 nan 0.000 0.400 304 V N 2.956 122.796 119.914 -0.123 0.000 2.577 304 V HA 0.538 4.658 4.120 -0.000 0.000 0.303 304 V C -1.495 174.518 176.094 -0.135 0.000 1.042 304 V CA -0.412 61.886 62.300 -0.003 0.000 0.872 304 V CB 1.448 33.305 31.823 0.056 0.000 0.998 304 V HN 0.790 nan 8.190 nan 0.000 0.423 305 Y N 4.574 124.904 120.300 0.049 0.000 2.429 305 Y HA 0.715 5.264 4.550 -0.001 0.000 0.342 305 Y C 0.080 175.987 175.900 0.012 0.000 1.004 305 Y CA -1.075 57.034 58.100 0.015 0.000 1.075 305 Y CB 1.966 40.409 38.460 -0.029 0.000 1.214 305 Y HN 0.411 nan 8.280 nan 0.000 0.455 306 I N 4.243 124.905 120.570 0.154 0.000 2.493 306 I HA 0.321 4.490 4.170 -0.000 0.000 0.279 306 I C -1.300 174.852 176.117 0.060 0.000 1.045 306 I CA -0.533 60.831 61.300 0.107 0.000 1.106 306 I CB 1.075 39.151 38.000 0.127 0.000 1.216 306 I HN 0.774 nan 8.210 nan 0.000 0.459 307 N N 1.916 120.618 118.700 0.003 0.000 2.708 307 N HA 0.337 5.077 4.740 -0.000 0.000 0.257 307 N C 0.103 175.590 175.510 -0.038 0.000 1.373 307 N CA -0.675 52.368 53.050 -0.011 0.000 0.843 307 N CB 1.432 39.911 38.487 -0.013 0.000 1.503 307 N HN 0.246 nan 8.380 nan 0.000 0.504 308 T N -3.245 111.314 114.554 0.008 0.000 3.060 308 T HA 0.431 4.780 4.350 -0.000 0.000 0.249 308 T C 0.887 175.617 174.700 0.050 0.000 1.079 308 T CA 0.142 62.270 62.100 0.047 0.000 1.013 308 T CB -0.353 68.550 68.868 0.059 0.000 0.975 308 T HN 0.788 nan 8.240 nan 0.000 0.518 309 A N 1.765 124.587 122.820 0.002 0.000 2.466 309 A HA 0.499 4.819 4.320 -0.000 0.000 0.238 309 A C 0.271 177.882 177.584 0.044 0.000 1.074 309 A CA -0.286 51.754 52.037 0.005 0.000 0.774 309 A CB 0.248 19.226 19.000 -0.037 0.000 1.015 309 A HN 0.367 nan 8.150 nan 0.000 0.498 310 Q N -0.255 119.592 119.800 0.078 0.000 2.351 310 Q HA 0.239 4.579 4.340 -0.000 0.000 0.273 310 Q C 0.834 176.863 176.000 0.050 0.000 1.077 310 Q CA -0.195 55.719 55.803 0.184 0.000 0.843 310 Q CB 1.630 30.599 28.738 0.386 0.000 1.367 310 Q HN 0.959 nan 8.270 nan 0.000 0.449 311 E N 0.795 121.070 120.200 0.124 0.000 2.230 311 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 311 E C 1.314 177.908 176.600 -0.009 0.000 0.987 311 E CA 0.694 57.116 56.400 0.038 0.000 0.841 311 E CB -0.428 29.323 29.700 0.086 0.000 0.783 311 E HN 0.570 nan 8.360 nan 0.000 0.481 312 F N 3.569 123.539 119.950 0.034 0.000 2.225 312 F HA -0.206 4.320 4.527 -0.001 0.000 0.302 312 F C 1.330 177.141 175.800 0.019 0.000 1.068 312 F CA 1.549 59.562 58.000 0.023 0.000 1.327 312 F CB -0.622 38.389 39.000 0.018 0.000 1.043 312 F HN 0.026 nan 8.300 nan 0.000 0.506 313 D N -0.728 119.178 120.400 -0.824 0.000 2.328 313 D HA 0.174 4.813 4.640 -0.000 0.000 0.226 313 D C 1.860 178.022 176.300 -0.229 0.000 1.066 313 D CA 0.445 54.123 54.000 -0.536 0.000 0.861 313 D CB -0.434 39.939 40.800 -0.711 0.000 0.912 313 D HN 0.536 nan 8.370 nan 0.000 0.521 314 G N 0.448 109.157 108.800 -0.151 0.000 2.155 314 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.257 314 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.257 314 G C 0.426 175.286 174.900 -0.067 0.000 0.983 314 G CA 0.614 45.675 45.100 -0.066 0.000 0.676 314 G HN 0.840 nan 8.290 nan 0.000 0.528 315 S N -0.796 114.835 115.700 -0.115 0.000 2.585 315 S HA 0.453 4.923 4.470 -0.000 0.000 0.273 315 S C 0.917 175.478 174.600 -0.065 0.000 1.339 315 S CA 0.582 58.724 58.200 -0.096 0.000 1.028 315 S CB 1.835 64.960 63.200 -0.125 0.000 0.906 315 S HN 0.289 nan 8.310 nan 0.000 0.528 316 D N 1.744 122.110 120.400 -0.057 0.000 2.117 316 D HA -0.074 4.565 4.640 -0.000 0.000 0.198 316 D C 1.893 178.167 176.300 -0.043 0.000 0.982 316 D CA 1.572 55.548 54.000 -0.039 0.000 0.828 316 D CB -0.198 40.577 40.800 -0.041 0.000 0.967 316 D HN 0.549 nan 8.370 nan 0.000 0.464 317 S N -0.672 114.999 115.700 -0.048 0.000 2.365 317 S HA -0.134 4.335 4.470 -0.000 0.000 0.225 317 S C 1.968 176.526 174.600 -0.071 0.000 1.039 317 S CA 1.331 59.504 58.200 -0.045 0.000 1.033 317 S CB -0.626 62.549 63.200 -0.042 0.000 0.887 317 S HN 0.486 nan 8.310 nan 0.000 0.447 318 G N 0.588 109.340 108.800 -0.080 0.000 2.985 318 G HA2 0.427 4.387 3.960 -0.000 0.000 0.209 318 G HA3 0.427 4.387 3.960 -0.000 0.000 0.209 318 G C 0.286 175.143 174.900 -0.071 0.000 1.165 318 G CA 0.297 45.350 45.100 -0.079 0.000 0.776 318 G HN 0.624 nan 8.290 nan 0.000 0.541 319 A N 0.633 123.406 122.820 -0.078 0.000 2.477 319 A HA 0.524 4.843 4.320 -0.000 0.000 0.246 319 A C 0.702 178.210 177.584 -0.127 0.000 1.078 319 A CA -0.347 51.653 52.037 -0.062 0.000 0.770 319 A CB 0.336 19.316 19.000 -0.033 0.000 1.011 319 A HN 0.401 nan 8.150 nan 0.000 0.494 320 R N 2.204 122.663 120.500 -0.069 0.000 2.679 320 R HA 0.162 4.502 4.340 -0.000 0.000 0.269 320 R C -1.628 174.572 176.300 -0.166 0.000 1.076 320 R CA -1.224 54.821 56.100 -0.091 0.000 1.160 320 R CB 0.129 30.442 30.300 0.022 0.000 1.054 320 R HN 0.478 nan 8.270 nan 0.000 0.507 321 P HA -0.167 nan 4.420 nan 0.000 0.218 321 P C 0.386 177.669 177.300 -0.028 0.000 1.148 321 P CA 1.236 64.219 63.100 -0.195 0.000 0.822 321 P CB 0.174 31.835 31.700 -0.065 0.000 0.784 322 D N -0.609 119.793 120.400 0.002 0.000 2.265 322 D HA -0.197 4.442 4.640 -0.000 0.000 0.208 322 D C 1.919 178.247 176.300 0.047 0.000 0.977 322 D CA 0.875 54.893 54.000 0.031 0.000 0.871 322 D CB -0.256 40.563 40.800 0.032 0.000 0.925 322 D HN 0.226 nan 8.370 nan 0.000 0.485 323 E N -0.566 119.665 120.200 0.052 0.000 2.072 323 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 323 E C 1.944 178.679 176.600 0.226 0.000 0.985 323 E CA 0.896 57.367 56.400 0.118 0.000 0.801 323 E CB -0.111 29.663 29.700 0.124 0.000 0.750 323 E HN 0.296 nan 8.360 nan 0.000 0.452 324 A N 0.582 123.495 122.820 0.155 0.000 1.972 324 A HA -0.108 4.211 4.320 -0.000 0.000 0.219 324 A C 2.341 180.035 177.584 0.183 0.000 1.169 324 A CA 1.170 53.316 52.037 0.182 0.000 0.635 324 A CB -0.488 18.560 19.000 0.081 0.000 0.810 324 A HN 0.224 nan 8.150 nan 0.000 0.446 325 V N 0.863 120.846 119.914 0.115 0.000 2.407 325 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 325 V C 3.011 179.143 176.094 0.064 0.000 1.055 325 V CA 2.332 64.677 62.300 0.075 0.000 1.049 325 V CB -0.935 30.914 31.823 0.045 0.000 0.662 325 V HN 0.839 nan 8.190 nan 0.000 0.455 326 S N -1.026 114.704 115.700 0.050 0.000 2.399 326 S HA -0.262 4.208 4.470 -0.000 0.000 0.231 326 S C 1.636 176.177 174.600 -0.099 0.000 1.022 326 S CA 1.603 59.767 58.200 -0.061 0.000 0.983 326 S CB -0.706 62.409 63.200 -0.142 0.000 0.803 326 S HN 0.699 nan 8.310 nan 0.000 0.480 327 W N 1.489 122.778 121.300 -0.018 0.000 2.658 327 W HA 0.399 5.059 4.660 -0.000 0.000 0.263 327 W C 1.939 178.438 176.519 -0.033 0.000 1.274 327 W CA 0.526 57.858 57.345 -0.022 0.000 1.343 327 W CB -0.344 29.103 29.460 -0.021 0.000 1.106 327 W HN 0.532 nan 8.180 nan 0.000 0.615 328 G N -0.032 108.872 108.800 0.174 0.000 2.134 328 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.209 328 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.209 328 G C 1.014 175.946 174.900 0.053 0.000 0.993 328 G CA 0.373 45.522 45.100 0.082 0.000 0.669 328 G HN 0.308 nan 8.290 nan 0.000 0.519 329 K N -0.638 119.805 120.400 0.072 0.000 2.296 329 K HA 0.326 4.646 4.320 -0.000 0.000 0.200 329 K C 0.910 177.500 176.600 -0.017 0.000 1.048 329 K CA 0.783 57.062 56.287 -0.014 0.000 0.966 329 K CB 0.361 32.834 32.500 -0.045 0.000 0.754 329 K HN 0.515 nan 8.250 nan 0.000 0.466 330 I N 1.357 121.940 120.570 0.023 0.000 2.499 330 I HA 0.212 4.381 4.170 -0.000 0.000 0.288 330 I C -0.433 175.686 176.117 0.004 0.000 1.048 330 I CA -0.981 60.330 61.300 0.019 0.000 1.062 330 I CB 2.053 40.093 38.000 0.066 0.000 1.238 330 I HN -0.065 nan 8.210 nan 0.000 0.426 331 R N 3.173 123.657 120.500 -0.027 0.000 2.698 331 R HA 0.050 4.390 4.340 -0.000 0.000 0.266 331 R C 1.071 177.357 176.300 -0.024 0.000 1.026 331 R CA -0.162 55.917 56.100 -0.035 0.000 1.102 331 R CB 0.731 30.992 30.300 -0.066 0.000 0.978 331 R HN 0.484 nan 8.270 nan 0.000 0.436 332 V N 2.471 122.373 119.914 -0.019 0.000 2.469 332 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 332 V C 1.656 177.740 176.094 -0.017 0.000 1.064 332 V CA 2.273 64.566 62.300 -0.012 0.000 1.066 332 V CB -0.568 31.247 31.823 -0.013 0.000 0.667 332 V HN 0.884 nan 8.190 nan 0.000 0.461 333 D N 0.517 120.898 120.400 -0.032 0.000 2.347 333 D HA 0.072 4.712 4.640 -0.000 0.000 0.213 333 D C 1.041 177.312 176.300 -0.049 0.000 0.985 333 D CA 0.746 54.724 54.000 -0.036 0.000 0.879 333 D CB 0.073 40.846 40.800 -0.045 0.000 0.919 333 D HN 0.447 nan 8.370 nan 0.000 0.526 334 A N 0.612 123.395 122.820 -0.061 0.000 2.386 334 A HA 0.171 4.490 4.320 -0.000 0.000 0.246 334 A C 0.224 177.800 177.584 -0.012 0.000 1.089 334 A CA -0.164 51.829 52.037 -0.075 0.000 0.790 334 A CB 0.275 19.229 19.000 -0.076 0.000 1.042 334 A HN 0.142 nan 8.150 nan 0.000 0.497 335 Q N 1.096 120.904 119.800 0.014 0.000 2.943 335 Q HA 0.241 4.581 4.340 -0.000 0.000 0.327 335 Q C -2.486 173.567 176.000 0.089 0.000 0.937 335 Q CA -1.742 54.093 55.803 0.053 0.000 0.914 335 Q CB 1.108 29.880 28.738 0.057 0.000 1.339 335 Q HN 0.621 nan 8.270 nan 0.000 0.417 336 P HA 0.028 nan 4.420 nan 0.000 0.268 336 P C -0.475 176.926 177.300 0.168 0.000 1.208 336 P CA 0.029 63.226 63.100 0.162 0.000 0.777 336 P CB 1.262 33.080 31.700 0.197 0.000 0.875 337 V N 1.934 121.975 119.914 0.212 0.000 2.760 337 V HA 0.460 4.580 4.120 -0.000 0.000 0.309 337 V C -0.008 176.240 176.094 0.256 0.000 1.077 337 V CA -0.617 61.799 62.300 0.192 0.000 0.910 337 V CB 2.076 33.984 31.823 0.142 0.000 1.008 337 V HN 0.579 nan 8.190 nan 0.000 0.424 338 K N 2.907 123.430 120.400 0.205 0.000 2.426 338 K HA 0.752 5.071 4.320 -0.000 0.000 0.254 338 K C -1.723 174.982 176.600 0.176 0.000 0.936 338 K CA -0.488 55.889 56.287 0.150 0.000 0.801 338 K CB 2.143 34.613 32.500 -0.050 0.000 1.139 338 K HN 0.490 nan 8.250 nan 0.000 0.424 339 V N 5.139 125.148 119.914 0.158 0.000 2.370 339 V HA 0.247 4.366 4.120 -0.000 0.000 0.279 339 V C -0.911 175.285 176.094 0.170 0.000 1.029 339 V CA -0.719 61.718 62.300 0.228 0.000 0.870 339 V CB 0.672 32.633 31.823 0.229 0.000 0.984 339 V HN 0.643 nan 8.190 nan 0.000 0.451 340 Y N 4.102 124.461 120.300 0.100 0.000 2.627 340 Y HA 0.646 5.196 4.550 -0.001 0.000 0.347 340 Y C 0.603 176.545 175.900 0.069 0.000 1.099 340 Y CA 0.050 58.197 58.100 0.078 0.000 1.408 340 Y CB 0.511 39.008 38.460 0.063 0.000 1.247 340 Y HN 0.811 nan 8.280 nan 0.000 0.506 341 A N 1.417 124.334 122.820 0.161 0.000 2.567 341 A HA 0.375 4.695 4.320 -0.000 0.000 0.291 341 A C -1.603 176.037 177.584 0.093 0.000 1.048 341 A CA -1.060 51.049 52.037 0.120 0.000 0.661 341 A CB 0.807 19.871 19.000 0.106 0.000 1.288 341 A HN 0.316 nan 8.150 nan 0.000 0.424 342 D N 1.186 121.635 120.400 0.082 0.000 2.371 342 D HA 0.429 5.069 4.640 -0.000 0.000 0.256 342 D C 1.281 177.635 176.300 0.090 0.000 1.193 342 D CA 0.707 54.755 54.000 0.080 0.000 0.881 342 D CB 1.458 42.305 40.800 0.079 0.000 1.143 342 D HN 0.757 nan 8.370 nan 0.000 0.473 343 A N 3.242 126.116 122.820 0.090 0.000 2.125 343 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 343 A C 2.123 179.789 177.584 0.137 0.000 1.156 343 A CA 1.570 53.675 52.037 0.115 0.000 0.671 343 A CB -0.522 18.509 19.000 0.052 0.000 0.794 343 A HN 0.639 nan 8.150 nan 0.000 0.459 344 S N -0.441 115.320 115.700 0.103 0.000 2.423 344 S HA -0.050 4.419 4.470 -0.000 0.000 0.231 344 S C 1.733 176.387 174.600 0.090 0.000 1.014 344 S CA 1.395 59.652 58.200 0.095 0.000 0.965 344 S CB -0.433 62.814 63.200 0.079 0.000 0.785 344 S HN 0.466 nan 8.310 nan 0.000 0.495 345 L N 0.195 121.467 121.223 0.082 0.000 2.221 345 L HA 0.176 4.515 4.340 -0.000 0.000 0.202 345 L C 2.596 179.493 176.870 0.046 0.000 1.074 345 L CA 0.430 55.300 54.840 0.050 0.000 0.795 345 L CB -0.210 41.867 42.059 0.030 0.000 0.960 345 L HN 0.213 nan 8.230 nan 0.000 0.458 346 V N -0.990 118.979 119.914 0.092 0.000 2.446 346 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 346 V C 2.183 178.443 176.094 0.277 0.000 1.039 346 V CA 1.204 63.585 62.300 0.134 0.000 1.045 346 V CB -0.356 31.577 31.823 0.183 0.000 0.681 346 V HN 0.255 nan 8.190 nan 0.000 0.459 347 F N 1.884 121.902 119.950 0.113 0.000 2.091 347 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 347 F C -0.164 175.701 175.800 0.108 0.000 1.103 347 F CA 1.785 59.857 58.000 0.119 0.000 1.228 347 F CB -1.647 37.398 39.000 0.075 0.000 0.984 347 F HN 0.246 nan 8.300 nan 0.000 0.477 348 P HA -0.160 nan 4.420 nan 0.000 0.217 348 P C 2.128 179.395 177.300 -0.054 0.000 1.150 348 P CA 1.586 64.632 63.100 -0.090 0.000 0.832 348 P CB -0.085 31.598 31.700 -0.029 0.000 0.787 349 L N -1.672 119.580 121.223 0.048 0.000 2.056 349 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 349 L C 2.351 179.407 176.870 0.309 0.000 1.078 349 L CA 0.987 55.910 54.840 0.139 0.000 0.749 349 L CB -0.996 41.082 42.059 0.032 0.000 0.901 349 L HN 0.017 nan 8.230 nan 0.000 0.433 350 L N -0.372 121.058 121.223 0.344 0.000 2.017 350 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 350 L C 2.407 179.284 176.870 0.012 0.000 1.073 350 L CA 1.648 56.604 54.840 0.195 0.000 0.745 350 L CB -0.418 41.756 42.059 0.191 0.000 0.894 350 L HN -0.100 nan 8.230 nan 0.000 0.432 351 V N 0.157 119.986 119.914 -0.141 0.000 2.332 351 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 351 V C 2.803 178.885 176.094 -0.019 0.000 1.055 351 V CA 1.664 63.899 62.300 -0.109 0.000 1.038 351 V CB -1.295 30.317 31.823 -0.351 0.000 0.651 351 V HN 0.637 nan 8.190 nan 0.000 0.450 352 A N -0.556 122.241 122.820 -0.039 0.000 1.940 352 A HA -0.189 4.130 4.320 -0.000 0.000 0.219 352 A C 2.062 179.657 177.584 0.017 0.000 1.176 352 A CA 1.646 53.669 52.037 -0.023 0.000 0.631 352 A CB -0.295 18.695 19.000 -0.018 0.000 0.814 352 A HN 0.541 nan 8.150 nan 0.000 0.446 353 E N -0.761 119.466 120.200 0.045 0.000 2.479 353 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 353 E C 1.491 178.072 176.600 -0.033 0.000 1.049 353 E CA 1.125 57.542 56.400 0.028 0.000 0.870 353 E CB 0.106 29.845 29.700 0.066 0.000 0.944 353 E HN 0.862 nan 8.360 nan 0.000 0.492 354 T N -2.889 111.634 114.554 -0.050 0.000 3.216 354 T HA 0.094 4.443 4.350 -0.000 0.000 0.167 354 T C 1.635 176.274 174.700 -0.101 0.000 0.905 354 T CA -0.262 61.748 62.100 -0.151 0.000 1.042 354 T CB -0.794 67.892 68.868 -0.304 0.000 1.787 354 T HN -0.110 nan 8.240 nan 0.000 0.355 355 F N 2.726 122.663 119.950 -0.020 0.000 2.120 355 F HA 0.113 4.640 4.527 -0.000 0.000 0.300 355 F C 3.104 178.929 175.800 0.042 0.000 1.095 355 F CA 1.501 59.488 58.000 -0.023 0.000 1.249 355 F CB -0.902 38.036 39.000 -0.104 0.000 0.995 355 F HN 0.471 nan 8.300 nan 0.000 0.480 356 A N -0.806 122.163 122.820 0.249 0.000 2.067 356 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 356 A C 2.079 179.727 177.584 0.106 0.000 1.158 356 A CA 1.103 53.245 52.037 0.175 0.000 0.661 356 A CB -0.450 18.561 19.000 0.019 0.000 0.801 356 A HN 0.337 nan 8.150 nan 0.000 0.452 357 Q N -0.512 119.335 119.800 0.078 0.000 2.378 357 Q HA 0.017 4.356 4.340 -0.000 0.000 0.205 357 Q C 0.685 176.728 176.000 0.070 0.000 0.954 357 Q CA 0.755 56.587 55.803 0.048 0.000 0.901 357 Q CB 0.069 28.818 28.738 0.018 0.000 0.981 357 Q HN 0.411 nan 8.270 nan 0.000 0.483 358 K N 0.168 120.650 120.400 0.137 0.000 2.455 358 K HA 0.166 4.486 4.320 -0.000 0.000 0.206 358 K C 1.393 178.167 176.600 0.289 0.000 1.027 358 K CA -0.243 56.155 56.287 0.186 0.000 1.113 358 K CB 0.212 32.865 32.500 0.255 0.000 0.850 358 K HN 0.123 nan 8.250 nan 0.000 0.503 359 M N 1.470 121.192 119.600 0.204 0.000 2.089 359 M HA -0.286 4.194 4.480 -0.000 0.000 0.257 359 M C 1.529 177.890 176.300 0.101 0.000 1.071 359 M CA 2.201 57.584 55.300 0.139 0.000 1.096 359 M CB -0.275 32.356 32.600 0.053 0.000 1.330 359 M HN 0.131 nan 8.290 nan 0.000 0.403 360 D N -0.350 120.081 120.400 0.052 0.000 2.106 360 D HA -0.196 4.443 4.640 -0.000 0.000 0.191 360 D C 1.891 178.184 176.300 -0.012 0.000 0.997 360 D CA 2.359 56.365 54.000 0.011 0.000 0.834 360 D CB -0.398 40.400 40.800 -0.003 0.000 0.956 360 D HN 0.527 nan 8.370 nan 0.000 0.448 361 A N -0.820 121.968 122.820 -0.054 0.000 1.986 361 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 361 A C 1.854 179.254 177.584 -0.307 0.000 1.171 361 A CA 1.160 53.071 52.037 -0.209 0.000 0.640 361 A CB -1.039 17.764 19.000 -0.329 0.000 0.811 361 A HN 0.391 nan 8.150 nan 0.000 0.451 362 F N -1.225 118.708 119.950 -0.028 0.000 2.731 362 F HA 0.398 4.925 4.527 -0.000 0.000 0.304 362 F C 0.811 176.590 175.800 -0.035 0.000 1.133 362 F CA 0.268 58.251 58.000 -0.029 0.000 1.380 362 F CB -0.206 38.769 39.000 -0.041 0.000 1.079 362 F HN 0.070 nan 8.300 nan 0.000 0.550 363 M N 0.000 119.640 119.600 0.067 0.000 2.572 363 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 363 M CA 0.000 55.328 55.300 0.047 0.000 0.988 363 M CB 0.000 32.611 32.600 0.018 0.000 1.302 363 M HN 0.000 nan 8.290 nan 0.000 0.411