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 1i50_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.598 176.600 -0.003 0.000 1.382 3 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 3 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 4 E N 0.085 120.283 120.200 -0.002 0.000 3.487 4 E HA -0.206 4.144 4.350 0.000 0.000 0.335 4 E C 0.184 176.784 176.600 0.000 0.000 1.700 4 E CA 1.313 57.712 56.400 -0.002 0.000 1.219 4 E CB -0.453 29.247 29.700 -0.001 0.000 0.671 4 E HN 0.697 nan 8.360 nan 0.000 0.348 5 G N 2.445 111.246 108.800 0.001 0.000 2.236 5 G HA2 -0.037 3.923 3.960 0.000 0.000 0.231 5 G HA3 -0.037 3.923 3.960 0.000 0.000 0.231 5 G C -2.863 172.041 174.900 0.007 0.000 1.334 5 G CA -0.692 44.411 45.100 0.006 0.000 1.137 5 G HN 0.323 nan 8.290 nan 0.000 0.482 6 P HA 0.351 nan 4.420 nan 0.000 0.265 6 P C -0.738 176.567 177.300 0.009 0.000 1.193 6 P CA 0.608 63.723 63.100 0.024 0.000 0.765 6 P CB 0.625 32.347 31.700 0.037 0.000 0.823 7 Q N 1.499 121.305 119.800 0.009 0.000 2.303 7 Q HA 0.343 4.683 4.340 0.000 0.000 0.267 7 Q C -0.928 175.076 176.000 0.007 0.000 1.011 7 Q CA -0.869 54.933 55.803 -0.000 0.000 0.740 7 Q CB 1.814 30.550 28.738 -0.003 0.000 1.250 7 Q HN 0.178 nan 8.270 nan 0.000 0.458 8 V N 2.692 122.594 119.914 -0.021 0.000 2.811 8 V HA 0.204 4.324 4.120 0.000 0.000 0.302 8 V C 0.203 176.309 176.094 0.019 0.000 1.063 8 V CA 0.088 62.367 62.300 -0.035 0.000 1.088 8 V CB 1.086 32.812 31.823 -0.161 0.000 0.982 8 V HN 0.657 nan 8.190 nan 0.000 0.485 9 K N 4.149 124.601 120.400 0.087 0.000 2.984 9 K HA 0.399 4.719 4.320 0.000 0.000 0.211 9 K C -0.701 175.998 176.600 0.165 0.000 1.174 9 K CA -0.425 55.925 56.287 0.105 0.000 0.978 9 K CB 0.549 33.113 32.500 0.107 0.000 1.212 9 K HN 0.628 nan 8.250 nan 0.000 0.589 10 I N 2.973 123.627 120.570 0.140 0.000 2.826 10 I HA -0.150 4.020 4.170 0.000 0.000 0.295 10 I C 1.293 177.508 176.117 0.164 0.000 1.213 10 I CA 0.620 62.024 61.300 0.174 0.000 1.436 10 I CB 0.506 38.573 38.000 0.112 0.000 1.348 10 I HN 0.524 nan 8.210 nan 0.000 0.570 11 R N 3.881 124.491 120.500 0.183 0.000 2.102 11 R HA 0.209 4.549 4.340 0.000 0.000 0.208 11 R C 0.027 176.404 176.300 0.128 0.000 1.131 11 R CA 0.363 56.565 56.100 0.170 0.000 1.054 11 R CB 0.254 30.672 30.300 0.196 0.000 0.954 11 R HN 0.640 nan 8.270 nan 0.000 0.465 12 E N -0.512 119.760 120.200 0.121 0.000 2.359 12 E HA 0.736 5.086 4.350 0.000 0.000 0.266 12 E C -1.516 175.142 176.600 0.096 0.000 0.920 12 E CA -1.056 55.400 56.400 0.094 0.000 0.788 12 E CB 2.404 32.152 29.700 0.080 0.000 1.279 12 E HN 0.187 nan 8.360 nan 0.000 0.438 13 A N 0.928 123.794 122.820 0.076 0.000 2.565 13 A HA 0.652 4.972 4.320 0.000 0.000 0.298 13 A C -0.996 176.621 177.584 0.055 0.000 1.062 13 A CA -0.452 51.628 52.037 0.072 0.000 0.723 13 A CB 1.317 20.357 19.000 0.066 0.000 1.282 13 A HN 0.657 nan 8.150 nan 0.000 0.400 14 S N 0.923 116.655 115.700 0.053 0.000 2.724 14 S HA 0.500 4.970 4.470 0.000 0.000 0.278 14 S C 0.208 174.833 174.600 0.042 0.000 1.190 14 S CA -0.385 57.840 58.200 0.043 0.000 0.860 14 S CB 0.725 63.950 63.200 0.040 0.000 1.206 14 S HN 0.644 nan 8.310 nan 0.000 0.507 15 K N 0.218 120.639 120.400 0.035 0.000 2.439 15 K HA 0.074 4.394 4.320 0.000 0.000 0.197 15 K C 0.090 176.713 176.600 0.038 0.000 1.041 15 K CA 1.203 57.510 56.287 0.034 0.000 0.970 15 K CB -0.203 32.313 32.500 0.027 0.000 0.773 15 K HN 0.444 nan 8.250 nan 0.000 0.479 16 D N -0.323 120.102 120.400 0.041 0.000 2.626 16 D HA 0.078 4.718 4.640 0.000 0.000 0.274 16 D C 0.269 176.601 176.300 0.053 0.000 1.045 16 D CA 0.359 54.385 54.000 0.043 0.000 0.925 16 D CB 0.381 41.203 40.800 0.037 0.000 1.260 16 D HN 0.109 nan 8.370 nan 0.000 0.490 17 N N 0.140 118.875 118.700 0.057 0.000 2.328 17 N HA 0.475 5.215 4.740 0.000 0.000 0.299 17 N C -1.064 174.502 175.510 0.093 0.000 1.179 17 N CA -0.502 52.590 53.050 0.070 0.000 0.793 17 N CB 3.438 41.959 38.487 0.057 0.000 1.366 17 N HN -0.303 nan 8.380 nan 0.000 0.493 18 V N 1.031 121.021 119.914 0.127 0.000 2.554 18 V HA 0.062 4.182 4.120 0.000 0.000 0.258 18 V C -0.561 175.682 176.094 0.249 0.000 0.919 18 V CA -0.680 61.735 62.300 0.192 0.000 0.910 18 V CB 0.801 32.767 31.823 0.238 0.000 1.100 18 V HN 0.626 nan 8.190 nan 0.000 0.491 19 D N 3.890 124.381 120.400 0.151 0.000 2.434 19 D HA 0.294 4.934 4.640 0.000 0.000 0.252 19 D C -0.382 176.038 176.300 0.200 0.000 1.185 19 D CA 0.535 54.588 54.000 0.089 0.000 0.886 19 D CB 0.666 41.504 40.800 0.063 0.000 1.148 19 D HN 0.402 nan 8.370 nan 0.000 0.483 20 F N 1.762 121.743 119.950 0.052 0.000 2.715 20 F HA 0.619 5.146 4.527 0.000 0.000 0.318 20 F C -1.353 174.466 175.800 0.031 0.000 1.141 20 F CA -1.268 56.761 58.000 0.049 0.000 0.950 20 F CB 1.009 40.032 39.000 0.039 0.000 1.374 20 F HN 0.047 nan 8.300 nan 0.000 0.477 21 I N 3.223 124.017 120.570 0.372 0.000 2.466 21 I HA 0.304 4.474 4.170 0.000 0.000 0.279 21 I C -1.070 175.148 176.117 0.168 0.000 1.033 21 I CA -0.455 60.908 61.300 0.106 0.000 1.123 21 I CB 1.589 39.603 38.000 0.023 0.000 1.237 21 I HN 0.470 nan 8.210 nan 0.000 0.460 22 L N 5.857 127.189 121.223 0.181 0.000 2.380 22 L HA 0.396 4.736 4.340 0.000 0.000 0.273 22 L C 0.253 177.101 176.870 -0.036 0.000 1.138 22 L CA 0.185 55.132 54.840 0.179 0.000 0.832 22 L CB 1.246 43.503 42.059 0.329 0.000 1.124 22 L HN 0.686 nan 8.230 nan 0.000 0.454 23 S N 1.460 117.137 115.700 -0.039 0.000 2.588 23 S HA 0.388 4.858 4.470 0.000 0.000 0.275 23 S C -0.304 174.254 174.600 -0.071 0.000 1.130 23 S CA -0.960 57.161 58.200 -0.132 0.000 0.855 23 S CB 1.717 64.848 63.200 -0.115 0.000 1.116 23 S HN 0.701 nan 8.310 nan 0.000 0.472 24 N N -0.744 117.895 118.700 -0.102 0.000 2.726 24 N HA -0.156 4.584 4.740 0.000 0.000 0.253 24 N C -0.536 174.975 175.510 0.002 0.000 1.059 24 N CA 0.885 53.906 53.050 -0.049 0.000 0.701 24 N CB -1.676 36.794 38.487 -0.028 0.000 0.899 24 N HN 1.621 nan 8.380 nan 0.000 0.548 25 V N -2.983 116.949 119.914 0.031 0.000 3.216 25 V HA 0.670 4.790 4.120 0.000 0.000 0.302 25 V C -0.444 175.784 176.094 0.224 0.000 1.286 25 V CA -1.159 61.221 62.300 0.135 0.000 1.048 25 V CB 1.894 33.843 31.823 0.209 0.000 1.081 25 V HN 0.132 nan 8.190 nan 0.000 0.442 26 D N 1.415 121.929 120.400 0.189 0.000 2.345 26 D HA 0.396 5.036 4.640 0.000 0.000 0.247 26 D C 0.871 177.301 176.300 0.216 0.000 1.108 26 D CA -0.297 53.810 54.000 0.179 0.000 0.894 26 D CB 1.507 42.363 40.800 0.092 0.000 1.203 26 D HN 0.700 nan 8.370 nan 0.000 0.430 27 L N 2.585 123.934 121.223 0.209 0.000 2.079 27 L HA -0.154 4.186 4.340 0.000 0.000 0.210 27 L C 1.933 178.726 176.870 -0.128 0.000 1.081 27 L CA 1.901 56.679 54.840 -0.104 0.000 0.752 27 L CB -0.744 41.308 42.059 -0.011 0.000 0.896 27 L HN 0.522 nan 8.230 nan 0.000 0.433 28 A N -0.529 122.279 122.820 -0.019 0.000 1.908 28 A HA -0.290 4.030 4.320 0.000 0.000 0.218 28 A C 2.436 180.010 177.584 -0.017 0.000 1.181 28 A CA 2.321 54.347 52.037 -0.018 0.000 0.627 28 A CB -0.683 18.320 19.000 0.005 0.000 0.818 28 A HN 0.627 nan 8.150 nan 0.000 0.445 29 M N -0.728 118.876 119.600 0.007 0.000 2.200 29 M HA -0.020 4.460 4.480 0.000 0.000 0.265 29 M C 2.271 178.585 176.300 0.024 0.000 1.066 29 M CA 1.362 56.677 55.300 0.026 0.000 1.127 29 M CB -0.199 32.434 32.600 0.056 0.000 1.379 29 M HN 0.421 nan 8.290 nan 0.000 0.420 30 A N 0.513 123.313 122.820 -0.033 0.000 1.908 30 A HA -0.242 4.078 4.320 0.000 0.000 0.218 30 A C 1.762 179.413 177.584 0.112 0.000 1.181 30 A CA 2.349 54.369 52.037 -0.029 0.000 0.627 30 A CB -1.122 17.553 19.000 -0.543 0.000 0.818 30 A HN 0.672 nan 8.150 nan 0.000 0.445 31 N N -0.284 118.423 118.700 0.011 0.000 2.109 31 N HA -0.097 4.643 4.740 0.000 0.000 0.188 31 N C 1.876 177.362 175.510 -0.040 0.000 1.034 31 N CA 1.755 54.762 53.050 -0.072 0.000 0.846 31 N CB -0.191 38.205 38.487 -0.151 0.000 1.010 31 N HN 0.325 nan 8.380 nan 0.000 0.425 32 S N 0.306 115.994 115.700 -0.019 0.000 2.374 32 S HA -0.148 4.322 4.470 0.000 0.000 0.227 32 S C 1.729 176.340 174.600 0.018 0.000 1.037 32 S CA 1.069 59.266 58.200 -0.006 0.000 1.024 32 S CB -0.504 62.697 63.200 0.002 0.000 0.861 32 S HN 0.390 nan 8.310 nan 0.000 0.456 33 L N 2.435 123.685 121.223 0.044 0.000 2.056 33 L HA 0.037 4.377 4.340 0.000 0.000 0.207 33 L C 2.287 179.208 176.870 0.085 0.000 1.078 33 L CA 1.729 56.612 54.840 0.072 0.000 0.749 33 L CB -0.810 41.310 42.059 0.102 0.000 0.901 33 L HN 0.184 nan 8.230 nan 0.000 0.433 34 R N -0.306 120.250 120.500 0.094 0.000 2.091 34 R HA -0.179 4.161 4.340 0.000 0.000 0.238 34 R C 2.288 178.602 176.300 0.025 0.000 1.136 34 R CA 1.789 57.941 56.100 0.086 0.000 0.959 34 R CB -0.164 30.161 30.300 0.041 0.000 0.856 34 R HN 0.439 nan 8.270 nan 0.000 0.437 35 R N -0.122 120.373 120.500 -0.007 0.000 2.062 35 R HA -0.017 4.323 4.340 0.000 0.000 0.229 35 R C 2.430 178.737 176.300 0.013 0.000 1.128 35 R CA 1.262 57.354 56.100 -0.014 0.000 0.960 35 R CB -0.586 29.696 30.300 -0.030 0.000 0.855 35 R HN 0.034 nan 8.270 nan 0.000 0.432 36 V N 2.000 121.927 119.914 0.022 0.000 2.324 36 V HA -0.318 3.802 4.120 0.000 0.000 0.250 36 V C 2.436 178.557 176.094 0.044 0.000 1.060 36 V CA 1.970 64.289 62.300 0.031 0.000 1.042 36 V CB -0.412 31.431 31.823 0.033 0.000 0.650 36 V HN 0.335 nan 8.190 nan 0.000 0.450 37 M N -1.131 118.503 119.600 0.056 0.000 2.108 37 M HA -0.187 4.293 4.480 0.000 0.000 0.261 37 M C 2.095 178.432 176.300 0.062 0.000 1.066 37 M CA 2.021 57.361 55.300 0.067 0.000 1.107 37 M CB -0.455 32.199 32.600 0.089 0.000 1.356 37 M HN 0.284 nan 8.290 nan 0.000 0.406 38 I N -0.598 120.002 120.570 0.051 0.000 2.439 38 I HA -0.179 3.991 4.170 0.000 0.000 0.251 38 I C 2.169 178.317 176.117 0.052 0.000 1.139 38 I CA 1.157 62.485 61.300 0.046 0.000 1.438 38 I CB -0.272 37.744 38.000 0.026 0.000 1.085 38 I HN 0.258 nan 8.210 nan 0.000 0.427 39 A N -0.538 122.310 122.820 0.046 0.000 2.312 39 A HA 0.193 4.513 4.320 0.000 0.000 0.215 39 A C 1.287 178.904 177.584 0.054 0.000 1.256 39 A CA -0.108 51.960 52.037 0.052 0.000 0.966 39 A CB 0.262 19.282 19.000 0.033 0.000 1.053 39 A HN 0.297 nan 8.150 nan 0.000 0.510 40 E N -0.170 120.058 120.200 0.047 0.000 2.734 40 E HA 0.324 4.674 4.350 0.000 0.000 0.211 40 E C -0.929 175.700 176.600 0.048 0.000 0.991 40 E CA -0.122 56.303 56.400 0.041 0.000 1.065 40 E CB 0.723 30.438 29.700 0.025 0.000 1.047 40 E HN 0.471 nan 8.360 nan 0.000 0.470 41 I N 3.095 123.700 120.570 0.059 0.000 2.304 41 I HA 0.209 4.379 4.170 0.000 0.000 0.291 41 I C -2.292 173.859 176.117 0.057 0.000 1.018 41 I CA -2.329 59.004 61.300 0.055 0.000 1.260 41 I CB 0.903 38.938 38.000 0.058 0.000 1.390 41 I HN -0.242 nan 8.210 nan 0.000 0.475 42 P HA 0.093 nan 4.420 nan 0.000 0.266 42 P C -0.693 176.614 177.300 0.011 0.000 1.193 42 P CA 0.267 63.362 63.100 -0.008 0.000 0.770 42 P CB 0.617 32.279 31.700 -0.063 0.000 0.836 43 T N 1.332 115.899 114.554 0.022 0.000 2.802 43 T HA 0.439 4.789 4.350 0.000 0.000 0.311 43 T C -1.368 173.456 174.700 0.206 0.000 1.405 43 T CA -0.478 61.700 62.100 0.130 0.000 1.016 43 T CB 0.803 69.814 68.868 0.239 0.000 1.352 43 T HN 0.158 nan 8.240 nan 0.000 0.498 44 L N 1.941 123.278 121.223 0.189 0.000 2.322 44 L HA 0.927 5.267 4.340 0.000 0.000 0.279 44 L C -0.687 176.310 176.870 0.212 0.000 1.036 44 L CA -0.049 54.910 54.840 0.200 0.000 0.807 44 L CB 0.876 42.978 42.059 0.073 0.000 1.226 44 L HN 0.942 nan 8.230 nan 0.000 0.433 45 A N 4.686 127.636 122.820 0.218 0.000 2.594 45 A HA 0.513 4.834 4.320 0.000 0.000 0.296 45 A C -1.017 176.507 177.584 -0.101 0.000 1.061 45 A CA -0.665 51.323 52.037 -0.082 0.000 0.689 45 A CB 0.537 19.229 19.000 -0.513 0.000 1.280 45 A HN 0.646 nan 8.150 nan 0.000 0.406 46 I N 1.445 121.913 120.570 -0.170 0.000 2.662 46 I HA 0.040 4.210 4.170 0.000 0.000 0.285 46 I C 0.344 176.341 176.117 -0.201 0.000 1.161 46 I CA 0.966 62.181 61.300 -0.143 0.000 1.415 46 I CB 0.511 38.424 38.000 -0.145 0.000 1.385 46 I HN 0.770 nan 8.210 nan 0.000 0.552 47 D N 4.093 124.437 120.400 -0.092 0.000 2.673 47 D HA 0.181 4.821 4.640 0.000 0.000 0.278 47 D C -0.546 175.732 176.300 -0.036 0.000 1.393 47 D CA 0.004 53.963 54.000 -0.067 0.000 0.805 47 D CB 0.556 41.447 40.800 0.152 0.000 1.110 47 D HN 0.386 nan 8.370 nan 0.000 0.476 48 S N -0.274 115.386 115.700 -0.066 0.000 2.596 48 S HA 0.383 4.853 4.470 0.000 0.000 0.305 48 S C -2.000 172.560 174.600 -0.067 0.000 1.086 48 S CA -0.633 57.530 58.200 -0.061 0.000 0.909 48 S CB 0.566 63.719 63.200 -0.079 0.000 1.106 48 S HN -0.101 nan 8.310 nan 0.000 0.450 49 V N 4.549 124.436 119.914 -0.046 0.000 2.483 49 V HA 0.535 4.655 4.120 0.000 0.000 0.297 49 V C -0.615 175.468 176.094 -0.018 0.000 1.027 49 V CA -0.676 61.603 62.300 -0.034 0.000 0.855 49 V CB 1.804 33.610 31.823 -0.028 0.000 0.995 49 V HN 0.884 nan 8.190 nan 0.000 0.424 50 E N 3.279 123.470 120.200 -0.014 0.000 2.156 50 E HA 0.566 4.916 4.350 0.000 0.000 0.279 50 E C -1.014 175.590 176.600 0.007 0.000 0.965 50 E CA -0.490 55.909 56.400 -0.000 0.000 0.789 50 E CB 2.243 31.945 29.700 0.003 0.000 1.098 50 E HN 0.436 nan 8.360 nan 0.000 0.397 51 V N 3.846 123.767 119.914 0.012 0.000 2.347 51 V HA 0.086 4.206 4.120 0.000 0.000 0.280 51 V C 0.840 176.946 176.094 0.019 0.000 1.021 51 V CA -0.280 62.029 62.300 0.016 0.000 0.847 51 V CB 1.208 33.042 31.823 0.018 0.000 0.990 51 V HN 0.802 nan 8.190 nan 0.000 0.444 52 E N 2.378 122.591 120.200 0.022 0.000 2.075 52 E HA 0.061 4.411 4.350 0.000 0.000 0.190 52 E C -0.022 176.594 176.600 0.026 0.000 0.969 52 E CA 0.899 57.313 56.400 0.024 0.000 0.815 52 E CB 0.497 30.212 29.700 0.026 0.000 0.776 52 E HN 0.698 nan 8.360 nan 0.000 0.457 53 T N 0.686 115.258 114.554 0.031 0.000 3.109 53 T HA 0.257 4.607 4.350 0.000 0.000 0.311 53 T C -1.199 173.519 174.700 0.031 0.000 1.011 53 T CA -0.778 61.343 62.100 0.034 0.000 1.026 53 T CB 1.345 70.242 68.868 0.049 0.000 1.047 53 T HN -0.076 nan 8.240 nan 0.000 0.448 54 N N 1.484 120.197 118.700 0.021 0.000 2.609 54 N HA 0.312 5.052 4.740 0.000 0.000 0.268 54 N C -0.062 175.447 175.510 -0.002 0.000 1.106 54 N CA -0.511 52.544 53.050 0.010 0.000 0.823 54 N CB 1.126 39.618 38.487 0.010 0.000 1.263 54 N HN 0.434 nan 8.380 nan 0.000 0.533 55 T N 0.300 114.848 114.554 -0.009 0.000 3.134 55 T HA 0.116 4.466 4.350 0.000 0.000 0.260 55 T C 0.804 175.475 174.700 -0.047 0.000 1.027 55 T CA -0.031 62.056 62.100 -0.023 0.000 0.913 55 T CB 0.002 68.859 68.868 -0.018 0.000 1.046 55 T HN 0.417 nan 8.240 nan 0.000 0.553 56 T N 0.752 115.277 114.554 -0.048 0.000 2.652 56 T HA 0.144 4.494 4.350 0.000 0.000 0.319 56 T C 1.508 176.161 174.700 -0.078 0.000 1.029 56 T CA -0.175 61.885 62.100 -0.066 0.000 0.990 56 T CB 0.519 69.354 68.868 -0.056 0.000 1.098 56 T HN -0.081 nan 8.240 nan 0.000 0.520 57 V N 1.318 121.173 119.914 -0.099 0.000 3.623 57 V HA 0.248 4.368 4.120 0.000 0.000 0.271 57 V C 0.606 176.596 176.094 -0.174 0.000 1.248 57 V CA 0.650 62.878 62.300 -0.119 0.000 1.156 57 V CB -0.683 31.069 31.823 -0.118 0.000 0.870 57 V HN 0.445 nan 8.190 nan 0.000 0.453 58 L N -0.423 120.689 121.223 -0.184 0.000 2.331 58 L HA 0.775 5.115 4.340 0.000 0.000 0.268 58 L C 0.291 177.076 176.870 -0.140 0.000 1.015 58 L CA -0.624 54.046 54.840 -0.284 0.000 0.807 58 L CB 1.187 43.054 42.059 -0.319 0.000 1.293 58 L HN 0.056 nan 8.230 nan 0.000 0.451 59 A N -0.208 122.550 122.820 -0.104 0.000 2.293 59 A HA 0.267 4.587 4.320 0.000 0.000 0.302 59 A C 0.420 178.062 177.584 0.097 0.000 1.119 59 A CA -0.529 51.519 52.037 0.018 0.000 0.823 59 A CB 0.435 19.464 19.000 0.048 0.000 1.097 59 A HN 0.840 nan 8.150 nan 0.000 0.491 60 D N 1.017 121.457 120.400 0.067 0.000 2.103 60 D HA -0.218 4.422 4.640 0.000 0.000 0.190 60 D C 1.850 178.207 176.300 0.096 0.000 0.997 60 D CA 1.969 56.010 54.000 0.069 0.000 0.833 60 D CB -0.199 40.627 40.800 0.042 0.000 0.961 60 D HN 0.834 nan 8.370 nan 0.000 0.447 61 E N 0.646 120.902 120.200 0.094 0.000 2.204 61 E HA -0.204 4.147 4.350 0.000 0.000 0.195 61 E C 2.232 178.912 176.600 0.133 0.000 0.990 61 E CA 0.583 57.035 56.400 0.087 0.000 0.821 61 E CB -0.908 28.828 29.700 0.060 0.000 0.750 61 E HN 0.383 nan 8.360 nan 0.000 0.477 62 F N 1.724 121.687 119.950 0.022 0.000 2.075 62 F HA -0.094 4.434 4.527 0.000 0.000 0.297 62 F C 2.379 178.215 175.800 0.060 0.000 1.113 62 F CA 1.562 59.586 58.000 0.039 0.000 1.218 62 F CB -0.078 38.929 39.000 0.012 0.000 0.984 62 F HN -0.132 nan 8.300 nan 0.000 0.472 63 I N 0.234 121.007 120.570 0.338 0.000 2.142 63 I HA -0.331 3.839 4.170 0.000 0.000 0.240 63 I C 2.740 178.892 176.117 0.058 0.000 1.078 63 I CA 1.213 62.627 61.300 0.190 0.000 1.343 63 I CB -1.055 37.020 38.000 0.125 0.000 1.046 63 I HN 0.246 nan 8.210 nan 0.000 0.405 64 A N 0.403 123.253 122.820 0.050 0.000 1.917 64 A HA -0.356 3.964 4.320 0.000 0.000 0.219 64 A C 2.193 179.749 177.584 -0.046 0.000 1.182 64 A CA 2.522 54.557 52.037 -0.003 0.000 0.633 64 A CB -1.179 17.827 19.000 0.010 0.000 0.819 64 A HN 0.610 nan 8.150 nan 0.000 0.448 65 H N 0.134 119.136 119.070 -0.112 0.000 2.352 65 H HA -0.119 4.437 4.556 0.000 0.000 0.299 65 H C 2.188 177.408 175.328 -0.180 0.000 1.097 65 H CA 2.257 58.207 56.048 -0.163 0.000 1.311 65 H CB -0.138 29.501 29.762 -0.204 0.000 1.377 65 H HN 0.533 nan 8.280 nan 0.000 0.504 66 R N 0.020 120.326 120.500 -0.324 0.000 2.075 66 R HA -0.062 4.278 4.340 0.000 0.000 0.232 66 R C 2.646 178.797 176.300 -0.248 0.000 1.126 66 R CA 1.392 57.301 56.100 -0.318 0.000 0.963 66 R CB -0.554 29.657 30.300 -0.149 0.000 0.858 66 R HN 0.308 nan 8.270 nan 0.000 0.435 67 L N 0.634 121.754 121.223 -0.171 0.000 1.997 67 L HA -0.198 4.142 4.340 0.000 0.000 0.216 67 L C 2.668 179.415 176.870 -0.205 0.000 1.074 67 L CA 1.729 56.483 54.840 -0.144 0.000 0.763 67 L CB -1.048 40.951 42.059 -0.101 0.000 0.890 67 L HN 0.416 nan 8.230 nan 0.000 0.434 68 G N -0.365 108.266 108.800 -0.281 0.000 2.448 68 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 68 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 68 G C 1.545 176.211 174.900 -0.389 0.000 1.127 68 G CA 0.468 45.340 45.100 -0.379 0.000 0.766 68 G HN 0.297 nan 8.290 nan 0.000 0.552 69 L N 0.235 121.245 121.223 -0.355 0.000 2.492 69 L HA 0.282 4.622 4.340 0.000 0.000 0.223 69 L C 0.766 177.527 176.870 -0.183 0.000 1.132 69 L CA -0.231 54.440 54.840 -0.281 0.000 0.850 69 L CB 0.007 41.882 42.059 -0.307 0.000 0.966 69 L HN 0.106 nan 8.230 nan 0.000 0.454 70 I N 3.236 123.708 120.570 -0.163 0.000 2.494 70 I HA 0.054 4.224 4.170 0.000 0.000 0.289 70 I C -1.671 174.398 176.117 -0.081 0.000 1.106 70 I CA -1.644 59.597 61.300 -0.098 0.000 1.369 70 I CB 0.394 38.347 38.000 -0.078 0.000 1.410 70 I HN -0.114 nan 8.210 nan 0.000 0.523 71 P HA 0.125 nan 4.420 nan 0.000 0.267 71 P C -0.885 176.411 177.300 -0.007 0.000 1.205 71 P CA 0.218 63.302 63.100 -0.026 0.000 0.765 71 P CB 0.870 32.567 31.700 -0.006 0.000 0.828 72 L N 1.746 122.969 121.223 0.001 0.000 2.319 72 L HA 0.371 4.711 4.340 0.000 0.000 0.267 72 L C 0.654 177.545 176.870 0.034 0.000 1.011 72 L CA -1.381 53.468 54.840 0.015 0.000 0.818 72 L CB 1.551 43.609 42.059 -0.002 0.000 1.316 72 L HN 0.276 nan 8.230 nan 0.000 0.432 73 Q N 0.965 120.794 119.800 0.048 0.000 2.247 73 Q HA 0.026 4.366 4.340 0.000 0.000 0.288 73 Q C -0.434 175.591 176.000 0.041 0.000 1.079 73 Q CA 0.649 56.491 55.803 0.065 0.000 0.932 73 Q CB 0.580 29.392 28.738 0.124 0.000 1.133 73 Q HN 0.565 nan 8.270 nan 0.000 0.377 74 S N 4.371 120.097 115.700 0.044 0.000 2.740 74 S HA 0.112 4.582 4.470 0.000 0.000 0.244 74 S C 0.354 174.971 174.600 0.028 0.000 1.101 74 S CA -0.406 57.814 58.200 0.033 0.000 1.123 74 S CB 0.052 63.279 63.200 0.045 0.000 1.012 74 S HN 0.785 nan 8.310 nan 0.000 0.491 75 M N 2.224 121.844 119.600 0.034 0.000 2.081 75 M HA 0.073 4.553 4.480 0.000 0.000 0.261 75 M C 0.191 176.501 176.300 0.017 0.000 1.075 75 M CA 1.977 57.294 55.300 0.029 0.000 1.133 75 M CB -0.037 32.586 32.600 0.038 0.000 1.330 75 M HN -0.018 nan 8.290 nan 0.000 0.414 76 D N 0.751 121.160 120.400 0.015 0.000 2.706 76 D HA 0.079 4.719 4.640 0.000 0.000 0.236 76 D C 1.428 177.719 176.300 -0.014 0.000 1.231 76 D CA 0.021 54.023 54.000 0.003 0.000 0.828 76 D CB -0.163 40.642 40.800 0.008 0.000 1.015 76 D HN 0.304 nan 8.370 nan 0.000 0.484 77 I N 1.111 121.669 120.570 -0.021 0.000 2.423 77 I HA -0.230 3.940 4.170 0.000 0.000 0.254 77 I C 1.698 177.766 176.117 -0.082 0.000 1.151 77 I CA 1.354 62.623 61.300 -0.051 0.000 1.421 77 I CB -0.158 37.813 38.000 -0.049 0.000 1.079 77 I HN 0.098 nan 8.210 nan 0.000 0.431 78 E N -0.198 119.968 120.200 -0.057 0.000 2.150 78 E HA -0.228 4.122 4.350 0.000 0.000 0.193 78 E C 1.591 178.161 176.600 -0.050 0.000 0.985 78 E CA 0.667 57.032 56.400 -0.058 0.000 0.814 78 E CB -0.122 29.561 29.700 -0.029 0.000 0.752 78 E HN 0.560 nan 8.360 nan 0.000 0.466 79 Q N 0.298 120.077 119.800 -0.036 0.000 2.431 79 Q HA 0.074 4.414 4.340 0.000 0.000 0.210 79 Q C -0.599 175.381 176.000 -0.034 0.000 0.958 79 Q CA 0.101 55.889 55.803 -0.024 0.000 0.957 79 Q CB 0.251 28.982 28.738 -0.011 0.000 1.007 79 Q HN 0.043 nan 8.270 nan 0.000 0.511 80 L N -0.057 121.127 121.223 -0.065 0.000 2.381 80 L HA 0.386 4.726 4.340 0.000 0.000 0.268 80 L C -0.834 175.959 176.870 -0.129 0.000 0.997 80 L CA -0.541 54.252 54.840 -0.079 0.000 0.818 80 L CB 1.862 43.870 42.059 -0.086 0.000 1.310 80 L HN -0.102 nan 8.230 nan 0.000 0.416 81 E N 2.628 122.773 120.200 -0.092 0.000 2.227 81 E HA 0.239 4.589 4.350 0.000 0.000 0.268 81 E C -1.409 175.124 176.600 -0.111 0.000 0.990 81 E CA -0.734 55.612 56.400 -0.089 0.000 0.856 81 E CB 1.196 30.896 29.700 0.001 0.000 1.159 81 E HN 0.474 nan 8.360 nan 0.000 0.401 82 Y N 0.896 121.161 120.300 -0.058 0.000 2.402 82 Y HA -0.056 4.494 4.550 0.000 0.000 0.333 82 Y C 1.697 177.557 175.900 -0.067 0.000 1.076 82 Y CA 0.187 58.239 58.100 -0.081 0.000 1.299 82 Y CB 0.826 39.221 38.460 -0.110 0.000 1.197 82 Y HN 0.522 nan 8.280 nan 0.000 0.517 83 S N 2.561 118.324 115.700 0.105 0.000 2.407 83 S HA -0.293 4.177 4.470 0.000 0.000 0.235 83 S C 1.987 176.596 174.600 0.016 0.000 1.036 83 S CA 1.888 60.123 58.200 0.059 0.000 1.013 83 S CB -0.269 62.975 63.200 0.073 0.000 0.820 83 S HN 0.747 nan 8.310 nan 0.000 0.476 84 R N 1.352 121.859 120.500 0.012 0.000 2.189 84 R HA 0.008 4.349 4.340 0.000 0.000 0.223 84 R C 0.955 177.187 176.300 -0.112 0.000 1.092 84 R CA 1.567 57.634 56.100 -0.056 0.000 0.989 84 R CB -0.367 29.882 30.300 -0.086 0.000 0.876 84 R HN 0.283 nan 8.270 nan 0.000 0.457 85 D N 0.714 121.063 120.400 -0.085 0.000 2.262 85 D HA -0.014 4.626 4.640 0.000 0.000 0.212 85 D C 0.499 176.627 176.300 -0.287 0.000 0.964 85 D CA 0.188 54.090 54.000 -0.164 0.000 0.875 85 D CB -0.423 40.353 40.800 -0.040 0.000 0.996 85 D HN 0.139 nan 8.370 nan 0.000 0.497 86 C N 1.040 120.259 119.300 -0.135 0.000 2.550 86 C HA -0.107 4.353 4.460 0.000 0.000 0.406 86 C C 1.364 176.237 174.990 -0.195 0.000 1.366 86 C CA -0.085 58.883 59.018 -0.084 0.000 1.712 86 C CB -0.979 26.762 27.740 0.001 0.000 2.613 86 C HN 0.171 nan 8.230 nan 0.000 0.608 87 F N 4.005 123.964 119.950 0.016 0.000 2.693 87 F HA 0.168 4.695 4.527 0.000 0.000 0.303 87 F C 1.724 177.528 175.800 0.007 0.000 1.143 87 F CA -0.256 57.750 58.000 0.011 0.000 1.389 87 F CB -0.526 38.479 39.000 0.007 0.000 1.060 87 F HN 0.824 nan 8.300 nan 0.000 0.535 88 C N -0.958 118.410 119.300 0.113 0.000 2.638 88 C HA 0.401 4.861 4.460 0.000 0.000 0.348 88 C C 0.567 175.583 174.990 0.044 0.000 1.860 88 C CA -0.712 58.348 59.018 0.071 0.000 1.955 88 C CB 0.533 28.293 27.740 0.033 0.000 1.922 88 C HN 0.473 nan 8.230 nan 0.000 0.519 89 E N 0.822 121.036 120.200 0.024 0.000 2.256 89 E HA 0.335 4.685 4.350 0.000 0.000 0.243 89 E C -0.446 176.168 176.600 0.024 0.000 0.925 89 E CA 0.099 56.513 56.400 0.023 0.000 0.748 89 E CB 0.163 29.874 29.700 0.019 0.000 1.206 89 E HN 0.811 nan 8.360 nan 0.000 0.428 90 D N 1.711 122.139 120.400 0.048 0.000 4.901 90 D HA -0.198 4.442 4.640 0.000 0.000 0.144 90 D C -1.005 175.389 176.300 0.158 0.000 0.664 90 D CA 1.701 55.766 54.000 0.108 0.000 1.420 90 D CB -1.073 39.822 40.800 0.158 0.000 0.905 90 D HN 0.739 nan 8.370 nan 0.000 0.544 91 H N 0.515 119.598 119.070 0.021 0.000 2.806 91 H HA 0.690 5.246 4.556 0.000 0.000 0.367 91 H C -0.090 175.251 175.328 0.020 0.000 1.136 91 H CA -0.099 55.962 56.048 0.022 0.000 1.178 91 H CB 1.221 30.998 29.762 0.024 0.000 1.718 91 H HN 0.821 nan 8.280 nan 0.000 0.540 92 C N 1.369 120.661 119.300 -0.012 0.000 3.332 92 C HA 0.329 4.789 4.460 0.000 0.000 0.329 92 C C 1.016 176.015 174.990 0.015 0.000 1.434 92 C CA -0.640 58.346 59.018 -0.053 0.000 1.314 92 C CB 1.470 29.189 27.740 -0.036 0.000 1.664 92 C HN 0.896 nan 8.230 nan 0.000 0.457 93 D N 0.122 120.524 120.400 0.004 0.000 2.265 93 D HA -0.117 4.523 4.640 0.000 0.000 0.208 93 D C 1.675 177.985 176.300 0.015 0.000 0.977 93 D CA 1.332 55.341 54.000 0.015 0.000 0.871 93 D CB 0.036 40.840 40.800 0.007 0.000 0.925 93 D HN 0.584 nan 8.370 nan 0.000 0.485 94 K N -0.092 120.318 120.400 0.018 0.000 2.296 94 K HA -0.059 4.261 4.320 0.000 0.000 0.200 94 K C 1.650 178.260 176.600 0.017 0.000 1.048 94 K CA 0.745 57.044 56.287 0.021 0.000 0.966 94 K CB 0.295 32.815 32.500 0.034 0.000 0.754 94 K HN 0.284 nan 8.250 nan 0.000 0.466 95 C N -1.672 117.643 119.300 0.026 0.000 3.772 95 C HA 0.389 4.849 4.460 0.000 0.000 0.293 95 C C -0.010 175.005 174.990 0.042 0.000 1.659 95 C CA -0.589 58.443 59.018 0.023 0.000 1.810 95 C CB -0.586 27.175 27.740 0.036 0.000 3.059 95 C HN 0.124 nan 8.230 nan 0.000 0.617 96 S N -0.355 115.380 115.700 0.058 0.000 2.547 96 S HA 0.741 5.211 4.470 0.000 0.000 0.270 96 S C -1.474 173.164 174.600 0.064 0.000 1.150 96 S CA -0.383 57.863 58.200 0.078 0.000 0.850 96 S CB 1.445 64.736 63.200 0.151 0.000 1.118 96 S HN 0.505 nan 8.310 nan 0.000 0.461 97 V N 2.180 122.119 119.914 0.041 0.000 2.409 97 V HA 0.536 4.657 4.120 0.000 0.000 0.291 97 V C -0.409 175.697 176.094 0.020 0.000 1.020 97 V CA -0.627 61.682 62.300 0.016 0.000 0.848 97 V CB 1.443 33.252 31.823 -0.023 0.000 0.990 97 V HN 0.837 nan 8.190 nan 0.000 0.430 98 V N 6.835 126.770 119.914 0.036 0.000 2.439 98 V HA 0.556 4.676 4.120 0.000 0.000 0.282 98 V C -0.234 175.866 176.094 0.011 0.000 1.039 98 V CA -0.379 61.941 62.300 0.032 0.000 0.913 98 V CB 1.367 33.236 31.823 0.077 0.000 0.983 98 V HN 0.624 nan 8.190 nan 0.000 0.460 99 L N 3.668 124.891 121.223 0.001 0.000 2.333 99 L HA 0.818 5.158 4.340 0.000 0.000 0.263 99 L C 0.090 176.964 176.870 0.007 0.000 1.014 99 L CA -0.164 54.676 54.840 0.001 0.000 0.820 99 L CB 2.398 44.452 42.059 -0.008 0.000 1.352 99 L HN 0.609 nan 8.230 nan 0.000 0.421 100 T N 1.488 116.051 114.554 0.014 0.000 2.906 100 T HA 0.754 5.104 4.350 0.000 0.000 0.295 100 T C -1.624 173.090 174.700 0.023 0.000 1.061 100 T CA -0.394 61.717 62.100 0.019 0.000 1.000 100 T CB 1.983 70.865 68.868 0.023 0.000 1.103 100 T HN 0.364 nan 8.240 nan 0.000 0.486 101 L N 2.773 124.011 121.223 0.026 0.000 2.441 101 L HA 0.519 4.859 4.340 0.000 0.000 0.270 101 L C -1.345 175.549 176.870 0.040 0.000 0.973 101 L CA -0.169 54.691 54.840 0.033 0.000 0.842 101 L CB 1.642 43.717 42.059 0.027 0.000 1.239 101 L HN 0.643 nan 8.230 nan 0.000 0.406 102 Q N 4.035 123.865 119.800 0.049 0.000 2.321 102 Q HA 0.918 5.258 4.340 0.000 0.000 0.270 102 Q C -1.193 174.855 176.000 0.079 0.000 1.032 102 Q CA -0.674 55.166 55.803 0.062 0.000 0.784 102 Q CB 2.483 31.253 28.738 0.053 0.000 1.264 102 Q HN 0.780 nan 8.270 nan 0.000 0.448 103 A N 2.324 125.205 122.820 0.101 0.000 2.520 103 A HA 0.820 5.140 4.320 0.000 0.000 0.298 103 A C -2.060 175.632 177.584 0.180 0.000 1.051 103 A CA -0.493 51.614 52.037 0.117 0.000 0.690 103 A CB 1.258 20.302 19.000 0.073 0.000 1.281 103 A HN 0.618 nan 8.150 nan 0.000 0.402 104 F N 1.230 121.190 119.950 0.018 0.000 2.569 104 F HA 0.617 5.144 4.527 0.000 0.000 0.312 104 F C 0.645 176.453 175.800 0.014 0.000 1.109 104 F CA -0.207 57.801 58.000 0.013 0.000 0.919 104 F CB 2.087 41.094 39.000 0.011 0.000 1.211 104 F HN 0.775 nan 8.300 nan 0.000 0.446 105 G N 3.987 112.348 108.800 -0.731 0.000 2.716 105 G HA2 0.180 4.140 3.960 0.000 0.000 0.296 105 G HA3 0.180 4.140 3.960 0.000 0.000 0.296 105 G C 0.340 175.062 174.900 -0.298 0.000 0.811 105 G CA -0.031 44.812 45.100 -0.427 0.000 1.758 105 G HN 0.752 nan 8.290 nan 0.000 0.512 106 E N 1.811 122.045 120.200 0.058 0.000 2.030 106 E HA -0.027 4.323 4.350 0.000 0.000 0.189 106 E C 2.186 178.843 176.600 0.095 0.000 0.974 106 E CA 0.805 57.331 56.400 0.210 0.000 0.807 106 E CB -0.039 29.800 29.700 0.232 0.000 0.771 106 E HN 0.506 nan 8.360 nan 0.000 0.451 107 S N 0.154 115.887 115.700 0.055 0.000 2.596 107 S HA 0.066 4.536 4.470 0.000 0.000 0.260 107 S C 0.914 175.521 174.600 0.011 0.000 1.336 107 S CA -0.171 58.049 58.200 0.034 0.000 0.993 107 S CB 0.708 63.925 63.200 0.028 0.000 0.923 107 S HN 0.230 nan 8.310 nan 0.000 0.567 108 E N 0.337 120.543 120.200 0.009 0.000 2.385 108 E HA 0.024 4.374 4.350 0.000 0.000 0.194 108 E C 0.567 177.163 176.600 -0.008 0.000 1.013 108 E CA 0.437 56.836 56.400 -0.002 0.000 0.866 108 E CB 0.069 29.771 29.700 0.003 0.000 0.832 108 E HN 0.760 nan 8.360 nan 0.000 0.500 109 S N 0.775 116.475 115.700 -0.001 0.000 2.592 109 S HA 0.142 4.612 4.470 0.000 0.000 0.271 109 S C 0.341 174.938 174.600 -0.007 0.000 1.326 109 S CA -0.733 57.466 58.200 -0.001 0.000 1.024 109 S CB 1.270 64.475 63.200 0.008 0.000 0.921 109 S HN -0.158 nan 8.310 nan 0.000 0.527 110 T N 3.186 117.735 114.554 -0.008 0.000 2.829 110 T HA 0.162 4.512 4.350 0.000 0.000 0.293 110 T C 0.123 174.822 174.700 -0.001 0.000 0.970 110 T CA 0.296 62.386 62.100 -0.016 0.000 1.168 110 T CB -0.169 68.688 68.868 -0.017 0.000 0.911 110 T HN 0.697 nan 8.240 nan 0.000 0.535 111 T N 5.851 120.398 114.554 -0.012 0.000 2.743 111 T HA 0.237 4.588 4.350 0.000 0.000 0.293 111 T C 0.556 175.267 174.700 0.018 0.000 0.945 111 T CA -0.557 61.551 62.100 0.015 0.000 1.030 111 T CB 0.237 69.105 68.868 -0.000 0.000 0.912 111 T HN 0.510 nan 8.240 nan 0.000 0.483 112 N N 1.472 120.217 118.700 0.075 0.000 2.509 112 N HA 0.523 5.263 4.740 0.000 0.000 0.287 112 N C -0.949 174.609 175.510 0.081 0.000 1.121 112 N CA -0.778 52.288 53.050 0.027 0.000 0.977 112 N CB 1.336 39.868 38.487 0.074 0.000 1.167 112 N HN 0.245 nan 8.380 nan 0.000 0.476 113 V N 2.568 122.426 119.914 -0.093 0.000 2.409 113 V HA 0.380 4.501 4.120 0.000 0.000 0.291 113 V C -1.032 175.000 176.094 -0.104 0.000 1.020 113 V CA -0.639 61.671 62.300 0.018 0.000 0.848 113 V CB 0.183 32.003 31.823 -0.006 0.000 0.990 113 V HN 0.557 nan 8.190 nan 0.000 0.430 114 Y N 1.361 121.666 120.300 0.009 0.000 2.650 114 Y HA 0.387 4.937 4.550 0.000 0.000 0.331 114 Y C 1.682 177.586 175.900 0.006 0.000 1.082 114 Y CA -0.827 57.277 58.100 0.007 0.000 1.171 114 Y CB 1.526 39.990 38.460 0.007 0.000 1.326 114 Y HN 0.587 nan 8.280 nan 0.000 0.513 115 S N -0.464 115.343 115.700 0.178 0.000 2.447 115 S HA -0.177 4.293 4.470 0.000 0.000 0.233 115 S C 1.562 176.216 174.600 0.091 0.000 1.006 115 S CA 1.188 59.444 58.200 0.094 0.000 0.957 115 S CB -0.468 62.769 63.200 0.062 0.000 0.773 115 S HN 0.777 nan 8.310 nan 0.000 0.507 116 K N 1.827 122.292 120.400 0.110 0.000 2.147 116 K HA -0.114 4.206 4.320 0.000 0.000 0.205 116 K C 0.705 177.342 176.600 0.062 0.000 1.049 116 K CA 1.613 57.937 56.287 0.062 0.000 0.936 116 K CB -0.453 32.056 32.500 0.015 0.000 0.722 116 K HN 0.175 nan 8.250 nan 0.000 0.446 117 D N 1.185 121.639 120.400 0.089 0.000 2.378 117 D HA 0.018 4.658 4.640 0.000 0.000 0.227 117 D C 0.418 176.754 176.300 0.060 0.000 1.012 117 D CA 0.468 54.514 54.000 0.077 0.000 0.905 117 D CB -0.005 40.857 40.800 0.103 0.000 0.895 117 D HN 0.263 nan 8.370 nan 0.000 0.532 118 L N 0.708 121.964 121.223 0.055 0.000 2.371 118 L HA 0.209 4.549 4.340 0.000 0.000 0.272 118 L C -0.095 176.800 176.870 0.041 0.000 1.124 118 L CA -0.362 54.502 54.840 0.041 0.000 0.816 118 L CB 1.599 43.677 42.059 0.031 0.000 1.129 118 L HN -0.291 nan 8.230 nan 0.000 0.448 119 V N 4.362 124.296 119.914 0.033 0.000 2.525 119 V HA 0.358 4.478 4.120 0.000 0.000 0.299 119 V C 0.143 176.252 176.094 0.024 0.000 1.034 119 V CA -0.611 61.710 62.300 0.035 0.000 0.863 119 V CB 1.789 33.633 31.823 0.034 0.000 0.999 119 V HN 0.498 nan 8.190 nan 0.000 0.423 120 I N 3.939 124.522 120.570 0.022 0.000 2.648 120 I HA 0.111 4.281 4.170 0.000 0.000 0.284 120 I C 0.843 176.968 176.117 0.013 0.000 1.153 120 I CA 0.366 61.667 61.300 0.002 0.000 1.426 120 I CB 1.261 39.245 38.000 -0.028 0.000 1.381 120 I HN 0.404 nan 8.210 nan 0.000 0.571 121 V N 3.830 123.752 119.914 0.013 0.000 3.548 121 V HA 0.003 4.123 4.120 0.000 0.000 0.279 121 V C 0.820 176.927 176.094 0.021 0.000 1.446 121 V CA 0.324 62.637 62.300 0.021 0.000 1.023 121 V CB 0.545 32.384 31.823 0.026 0.000 0.820 121 V HN 0.887 nan 8.190 nan 0.000 0.438 122 S N 0.406 116.117 115.700 0.018 0.000 2.694 122 S HA 0.371 4.842 4.470 0.000 0.000 0.278 122 S C -0.141 174.465 174.600 0.009 0.000 1.152 122 S CA -0.405 57.806 58.200 0.019 0.000 1.010 122 S CB 1.217 64.435 63.200 0.030 0.000 1.104 122 S HN 0.304 nan 8.310 nan 0.000 0.547 123 N N 0.131 118.836 118.700 0.008 0.000 2.485 123 N HA 0.289 5.029 4.740 0.000 0.000 0.243 123 N C 0.280 175.791 175.510 0.002 0.000 0.987 123 N CA -0.465 52.589 53.050 0.007 0.000 0.940 123 N CB -0.074 38.418 38.487 0.008 0.000 1.122 123 N HN 0.665 nan 8.380 nan 0.000 0.509 124 L N 3.153 124.374 121.223 -0.003 0.000 2.633 124 L HA 0.036 4.376 4.340 0.000 0.000 0.235 124 L C 0.756 177.629 176.870 0.005 0.000 1.163 124 L CA 0.129 54.963 54.840 -0.011 0.000 0.859 124 L CB -0.610 41.435 42.059 -0.023 0.000 0.973 124 L HN 0.717 nan 8.230 nan 0.000 0.451 125 M N 0.288 119.894 119.600 0.010 0.000 2.173 125 M HA -0.305 4.175 4.480 0.000 0.000 0.197 125 M C 1.215 177.525 176.300 0.017 0.000 0.296 125 M CA 0.845 56.152 55.300 0.012 0.000 0.385 125 M CB -2.299 30.306 32.600 0.009 0.000 1.141 125 M HN 0.534 nan 8.290 nan 0.000 0.938 126 G N 0.290 109.105 108.800 0.025 0.000 2.184 126 G HA2 -0.314 3.646 3.960 0.000 0.000 0.264 126 G HA3 -0.314 3.646 3.960 0.000 0.000 0.264 126 G C 0.090 175.011 174.900 0.035 0.000 0.975 126 G CA 0.612 45.730 45.100 0.031 0.000 0.642 126 G HN 0.761 nan 8.290 nan 0.000 0.536 127 R N -0.030 120.488 120.500 0.030 0.000 2.265 127 R HA 0.518 4.859 4.340 0.000 0.000 0.319 127 R C -0.324 176.005 176.300 0.048 0.000 1.006 127 R CA -0.899 55.219 56.100 0.029 0.000 0.880 127 R CB 0.765 31.072 30.300 0.011 0.000 1.077 127 R HN 0.044 nan 8.270 nan 0.000 0.454 128 N N 3.738 122.480 118.700 0.070 0.000 2.412 128 N HA 0.112 4.852 4.740 0.000 0.000 0.279 128 N C -1.057 174.503 175.510 0.084 0.000 1.287 128 N CA 0.330 53.455 53.050 0.126 0.000 0.948 128 N CB -0.027 38.520 38.487 0.100 0.000 1.255 128 N HN 0.665 nan 8.380 nan 0.000 0.485 129 I N 0.743 121.329 120.570 0.027 0.000 2.828 129 I HA 0.291 4.461 4.170 0.000 0.000 0.295 129 I C 0.818 176.816 176.117 -0.199 0.000 1.459 129 I CA -0.478 60.793 61.300 -0.047 0.000 1.015 129 I CB 1.890 39.867 38.000 -0.039 0.000 1.345 129 I HN 0.556 nan 8.210 nan 0.000 0.449 130 G N 3.359 112.085 108.800 -0.123 0.000 2.234 130 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 130 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 130 G C 0.282 175.086 174.900 -0.159 0.000 0.987 130 G CA -0.032 44.978 45.100 -0.149 0.000 0.625 130 G HN 0.666 nan 8.290 nan 0.000 0.532 131 H N 1.933 121.010 119.070 0.012 0.000 3.026 131 H HA 0.274 4.830 4.556 0.000 0.000 0.289 131 H C -2.204 173.130 175.328 0.009 0.000 1.022 131 H CA -1.091 54.963 56.048 0.011 0.000 1.477 131 H CB 0.500 30.268 29.762 0.010 0.000 1.510 131 H HN 0.171 nan 8.280 nan 0.000 0.535 132 P HA -0.079 nan 4.420 nan 0.000 0.260 132 P C 0.332 177.673 177.300 0.068 0.000 1.185 132 P CA 0.031 63.170 63.100 0.065 0.000 0.763 132 P CB 0.297 32.029 31.700 0.054 0.000 0.776 133 I N 5.044 125.645 120.570 0.051 0.000 2.752 133 I HA 0.071 4.241 4.170 0.000 0.000 0.287 133 I C 0.884 177.023 176.117 0.037 0.000 1.188 133 I CA 0.398 61.724 61.300 0.044 0.000 1.427 133 I CB -0.478 37.543 38.000 0.035 0.000 1.365 133 I HN 0.312 nan 8.210 nan 0.000 0.585 134 I N 5.763 126.352 120.570 0.031 0.000 2.534 134 I HA 0.227 4.398 4.170 0.000 0.000 0.288 134 I C 0.257 176.386 176.117 0.020 0.000 1.077 134 I CA -0.280 61.036 61.300 0.026 0.000 1.051 134 I CB 2.025 40.036 38.000 0.019 0.000 1.234 134 I HN 0.583 nan 8.210 nan 0.000 0.425 135 Q N 2.354 122.167 119.800 0.022 0.000 2.126 135 Q HA 0.067 4.407 4.340 0.000 0.000 0.233 135 Q C -0.297 175.714 176.000 0.018 0.000 0.788 135 Q CA -0.402 55.412 55.803 0.019 0.000 0.968 135 Q CB 1.127 29.878 28.738 0.022 0.000 1.163 135 Q HN 0.743 nan 8.270 nan 0.000 0.471 136 D N 0.745 121.158 120.400 0.022 0.000 2.360 136 D HA -0.014 4.626 4.640 0.000 0.000 0.242 136 D C 0.215 176.520 176.300 0.010 0.000 1.184 136 D CA -0.096 53.917 54.000 0.022 0.000 0.930 136 D CB 1.006 41.827 40.800 0.035 0.000 1.161 136 D HN -0.217 nan 8.370 nan 0.000 0.447 137 K N -0.145 120.261 120.400 0.009 0.000 2.589 137 K HA 0.003 4.323 4.320 0.000 0.000 0.192 137 K C 0.373 176.968 176.600 -0.008 0.000 1.029 137 K CA 0.602 56.890 56.287 0.002 0.000 1.031 137 K CB -0.047 32.456 32.500 0.005 0.000 0.821 137 K HN 0.507 nan 8.250 nan 0.000 0.502 138 E N -0.887 119.303 120.200 -0.017 0.000 2.789 138 E HA 0.139 4.490 4.350 0.000 0.000 0.217 138 E C 0.227 176.789 176.600 -0.064 0.000 0.970 138 E CA -0.012 56.364 56.400 -0.040 0.000 1.201 138 E CB 0.946 30.618 29.700 -0.047 0.000 1.069 138 E HN 0.213 nan 8.360 nan 0.000 0.499 139 G N 2.335 111.108 108.800 -0.045 0.000 2.321 139 G HA2 -0.323 3.637 3.960 0.000 0.000 0.287 139 G HA3 -0.323 3.637 3.960 0.000 0.000 0.287 139 G C 0.680 175.529 174.900 -0.086 0.000 1.018 139 G CA 0.861 45.931 45.100 -0.049 0.000 0.855 139 G HN 0.239 nan 8.290 nan 0.000 0.507 140 N N 0.381 119.016 118.700 -0.109 0.000 2.305 140 N HA 0.277 5.017 4.740 0.000 0.000 0.179 140 N C 1.742 177.280 175.510 0.046 0.000 1.019 140 N CA 1.943 54.857 53.050 -0.227 0.000 0.869 140 N CB 0.009 38.251 38.487 -0.409 0.000 1.000 140 N HN 1.538 nan 8.380 nan 0.000 0.431 141 G N 0.432 109.301 108.800 0.114 0.000 2.545 141 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 141 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 141 G C -0.572 174.445 174.900 0.195 0.000 1.314 141 G CA -0.283 44.899 45.100 0.136 0.000 0.906 141 G HN 0.085 nan 8.290 nan 0.000 0.563 142 V N 0.963 120.947 119.914 0.116 0.000 2.614 142 V HA 0.421 4.541 4.120 0.000 0.000 0.291 142 V C 1.005 177.093 176.094 -0.009 0.000 1.049 142 V CA -0.053 62.278 62.300 0.052 0.000 1.038 142 V CB 1.404 33.228 31.823 0.002 0.000 0.980 142 V HN 1.016 nan 8.190 nan 0.000 0.481 143 L N 6.237 127.388 121.223 -0.120 0.000 2.454 143 L HA 0.296 4.636 4.340 0.000 0.000 0.284 143 L C 0.785 177.537 176.870 -0.196 0.000 1.139 143 L CA 0.588 55.224 54.840 -0.339 0.000 0.911 143 L CB -0.544 41.333 42.059 -0.303 0.000 1.262 143 L HN 0.582 nan 8.230 nan 0.000 0.453 144 I N 2.883 123.350 120.570 -0.173 0.000 2.286 144 I HA -0.092 4.078 4.170 0.000 0.000 0.245 144 I C 1.125 177.211 176.117 -0.053 0.000 1.104 144 I CA 0.805 62.058 61.300 -0.079 0.000 1.397 144 I CB -0.077 37.895 38.000 -0.045 0.000 1.072 144 I HN 0.662 nan 8.210 nan 0.000 0.417 145 C N -0.649 118.594 119.300 -0.095 0.000 3.314 145 C HA 0.468 4.928 4.460 0.000 0.000 0.344 145 C C -1.599 173.331 174.990 -0.100 0.000 1.461 145 C CA -0.843 58.136 59.018 -0.064 0.000 1.249 145 C CB 1.856 29.578 27.740 -0.030 0.000 1.632 145 C HN 0.181 nan 8.230 nan 0.000 0.452 146 K N 1.800 122.153 120.400 -0.078 0.000 2.468 146 K HA 0.731 5.051 4.320 0.000 0.000 0.252 146 K C -1.711 174.846 176.600 -0.072 0.000 0.932 146 K CA -0.318 55.923 56.287 -0.076 0.000 0.794 146 K CB 1.774 34.231 32.500 -0.072 0.000 1.241 146 K HN 0.533 nan 8.250 nan 0.000 0.428 147 L N 2.491 123.672 121.223 -0.070 0.000 2.346 147 L HA 0.550 4.890 4.340 0.000 0.000 0.276 147 L C 0.052 176.861 176.870 -0.101 0.000 1.006 147 L CA -0.928 53.854 54.840 -0.095 0.000 0.817 147 L CB 1.845 43.836 42.059 -0.113 0.000 1.272 147 L HN 0.487 nan 8.230 nan 0.000 0.421 148 R N 2.051 122.481 120.500 -0.116 0.000 2.549 148 R HA 0.275 4.615 4.340 0.000 0.000 0.267 148 R C -0.172 176.034 176.300 -0.156 0.000 1.045 148 R CA -0.774 55.262 56.100 -0.106 0.000 1.115 148 R CB 1.115 31.362 30.300 -0.089 0.000 1.121 148 R HN 0.506 nan 8.270 nan 0.000 0.543 149 K N 0.803 121.128 120.400 -0.126 0.000 2.436 149 K HA 0.036 4.356 4.320 0.000 0.000 0.282 149 K C 0.333 176.815 176.600 -0.197 0.000 1.044 149 K CA 1.372 57.566 56.287 -0.155 0.000 1.028 149 K CB 0.211 32.672 32.500 -0.066 0.000 0.919 149 K HN 0.814 nan 8.250 nan 0.000 0.474 150 G N 2.781 111.347 108.800 -0.389 0.000 2.259 150 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 150 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 150 G C -0.268 174.393 174.900 -0.398 0.000 1.001 150 G CA -0.230 44.682 45.100 -0.313 0.000 0.627 150 G HN 0.631 nan 8.290 nan 0.000 0.501 151 Q N 0.654 120.217 119.800 -0.395 0.000 2.306 151 Q HA 0.643 4.984 4.340 0.000 0.000 0.241 151 Q C -0.196 175.611 176.000 -0.322 0.000 0.948 151 Q CA 0.117 55.763 55.803 -0.261 0.000 0.886 151 Q CB 1.564 30.197 28.738 -0.176 0.000 1.227 151 Q HN 0.503 nan 8.270 nan 0.000 0.457 152 E N 1.017 121.154 120.200 -0.105 0.000 2.416 152 E HA 0.556 4.906 4.350 0.000 0.000 0.273 152 E C -1.947 174.670 176.600 0.028 0.000 0.935 152 E CA -0.917 55.492 56.400 0.016 0.000 0.784 152 E CB 1.677 31.497 29.700 0.200 0.000 1.301 152 E HN 0.324 nan 8.360 nan 0.000 0.454 153 L N 2.728 123.986 121.223 0.058 0.000 2.568 153 L HA 0.402 4.742 4.340 0.000 0.000 0.262 153 L C -1.743 175.159 176.870 0.053 0.000 0.980 153 L CA -0.122 54.743 54.840 0.041 0.000 0.882 153 L CB 1.060 43.133 42.059 0.023 0.000 1.198 153 L HN 0.361 nan 8.230 nan 0.000 0.425 154 K N 6.351 126.780 120.400 0.048 0.000 2.464 154 K HA 0.667 4.987 4.320 0.000 0.000 0.252 154 K C -1.270 175.348 176.600 0.031 0.000 1.000 154 K CA -0.437 55.876 56.287 0.043 0.000 0.951 154 K CB 1.301 33.828 32.500 0.046 0.000 1.183 154 K HN 0.492 nan 8.250 nan 0.000 0.445 155 L N 0.908 122.147 121.223 0.026 0.000 2.286 155 L HA 0.647 4.987 4.340 0.000 0.000 0.265 155 L C -0.162 176.716 176.870 0.014 0.000 1.012 155 L CA -1.061 53.789 54.840 0.017 0.000 0.818 155 L CB 2.217 44.284 42.059 0.012 0.000 1.337 155 L HN 0.384 nan 8.230 nan 0.000 0.438 156 T N -0.172 114.385 114.554 0.005 0.000 3.050 156 T HA 0.399 4.749 4.350 0.000 0.000 0.310 156 T C -0.550 174.139 174.700 -0.018 0.000 0.978 156 T CA -0.444 61.657 62.100 0.002 0.000 1.013 156 T CB 0.954 69.828 68.868 0.010 0.000 1.000 156 T HN 0.524 nan 8.240 nan 0.000 0.447 157 C N 2.051 121.336 119.300 -0.025 0.000 2.354 157 C HA 0.906 5.367 4.460 0.000 0.000 0.381 157 C C 0.138 175.089 174.990 -0.066 0.000 1.240 157 C CA -0.661 58.328 59.018 -0.047 0.000 2.089 157 C CB 0.906 28.619 27.740 -0.044 0.000 2.234 157 C HN 0.693 nan 8.230 nan 0.000 0.544 158 V N 1.336 121.199 119.914 -0.085 0.000 2.614 158 V HA 0.493 4.613 4.120 0.000 0.000 0.281 158 V C 0.228 176.293 176.094 -0.049 0.000 1.031 158 V CA -0.250 61.987 62.300 -0.105 0.000 0.899 158 V CB 0.809 32.472 31.823 -0.266 0.000 1.037 158 V HN 1.145 nan 8.190 nan 0.000 0.456 159 A N 4.916 127.728 122.820 -0.014 0.000 2.407 159 A HA 0.767 5.087 4.320 0.000 0.000 0.248 159 A C 0.048 177.676 177.584 0.074 0.000 1.082 159 A CA 0.142 52.194 52.037 0.026 0.000 0.785 159 A CB 0.547 19.555 19.000 0.014 0.000 1.020 159 A HN 0.786 nan 8.150 nan 0.000 0.489 160 K N 0.419 120.920 120.400 0.168 0.000 2.536 160 K HA 0.356 4.676 4.320 0.000 0.000 0.269 160 K C -0.913 175.815 176.600 0.213 0.000 0.965 160 K CA -0.866 55.524 56.287 0.173 0.000 0.860 160 K CB 2.359 34.978 32.500 0.199 0.000 1.423 160 K HN 0.709 nan 8.250 nan 0.000 0.438 161 K N 0.686 121.079 120.400 -0.012 0.000 2.298 161 K HA 0.441 4.761 4.320 0.000 0.000 0.280 161 K C -0.408 175.921 176.600 -0.452 0.000 1.032 161 K CA -0.077 56.072 56.287 -0.230 0.000 0.958 161 K CB 0.767 32.943 32.500 -0.540 0.000 0.978 161 K HN 0.756 nan 8.250 nan 0.000 0.472 162 G N 2.908 111.194 108.800 -0.855 0.000 2.663 162 G HA2 0.565 4.525 3.960 0.000 0.000 0.299 162 G HA3 0.565 4.525 3.960 0.000 0.000 0.299 162 G C -1.659 172.811 174.900 -0.717 0.000 1.372 162 G CA -0.751 43.431 45.100 -1.530 0.000 0.781 162 G HN 0.584 nan 8.290 nan 0.000 0.491 163 I N -0.238 120.067 120.570 -0.442 0.000 2.865 163 I HA 0.478 4.648 4.170 0.000 0.000 0.302 163 I C 1.441 177.676 176.117 0.196 0.000 1.140 163 I CA -0.778 60.517 61.300 -0.010 0.000 1.021 163 I CB 2.498 40.489 38.000 -0.015 0.000 1.233 163 I HN 0.687 nan 8.210 nan 0.000 0.427 164 A N 4.067 127.014 122.820 0.211 0.000 1.917 164 A HA -0.196 4.124 4.320 0.000 0.000 0.219 164 A C 1.980 179.666 177.584 0.170 0.000 1.182 164 A CA 1.746 53.915 52.037 0.220 0.000 0.633 164 A CB -0.462 18.624 19.000 0.142 0.000 0.819 164 A HN 0.798 nan 8.150 nan 0.000 0.448 165 K N -0.919 119.542 120.400 0.101 0.000 2.173 165 K HA -0.237 4.083 4.320 0.000 0.000 0.207 165 K C 2.063 178.715 176.600 0.087 0.000 1.046 165 K CA 1.825 58.150 56.287 0.062 0.000 0.929 165 K CB -0.095 32.418 32.500 0.021 0.000 0.720 165 K HN 0.749 nan 8.250 nan 0.000 0.453 166 E N -0.746 119.540 120.200 0.144 0.000 2.122 166 E HA -0.072 4.278 4.350 0.000 0.000 0.190 166 E C -0.206 176.609 176.600 0.359 0.000 0.977 166 E CA 0.535 57.059 56.400 0.205 0.000 0.820 166 E CB 0.360 30.150 29.700 0.149 0.000 0.770 166 E HN 0.257 nan 8.360 nan 0.000 0.462 167 H N -2.756 116.521 119.070 0.346 0.000 3.151 167 H HA 0.312 4.868 4.556 0.000 0.000 0.333 167 H C -0.262 175.175 175.328 0.182 0.000 1.093 167 H CA 0.159 56.344 56.048 0.230 0.000 1.342 167 H CB 1.331 31.195 29.762 0.171 0.000 1.983 167 H HN 0.021 nan 8.280 nan 0.000 0.503 168 A N 4.275 127.222 122.820 0.212 0.000 2.234 168 A HA -0.180 4.140 4.320 0.000 0.000 0.216 168 A C 2.024 179.724 177.584 0.194 0.000 1.167 168 A CA 1.529 53.678 52.037 0.186 0.000 0.698 168 A CB -0.551 18.492 19.000 0.072 0.000 0.779 168 A HN 0.772 nan 8.150 nan 0.000 0.475 169 K N -1.755 118.778 120.400 0.221 0.000 2.148 169 K HA -0.136 4.184 4.320 0.000 0.000 0.204 169 K C 1.151 177.677 176.600 -0.123 0.000 1.050 169 K CA 0.978 57.187 56.287 -0.131 0.000 0.942 169 K CB -0.243 31.929 32.500 -0.546 0.000 0.724 169 K HN 0.569 nan 8.250 nan 0.000 0.446 170 W N 2.821 124.151 121.300 0.049 0.000 3.377 170 W HA 0.224 4.884 4.660 0.000 0.000 0.277 170 W C 0.245 176.789 176.519 0.041 0.000 1.311 170 W CA 0.080 57.446 57.345 0.036 0.000 1.703 170 W CB -0.437 29.055 29.460 0.053 0.000 1.095 170 W HN 0.139 nan 8.180 nan 0.000 0.715 171 G N 1.988 110.912 108.800 0.206 0.000 2.325 171 G HA2 0.243 4.203 3.960 0.000 0.000 0.298 171 G HA3 0.243 4.203 3.960 0.000 0.000 0.298 171 G C -1.230 173.732 174.900 0.104 0.000 1.134 171 G CA -0.731 44.456 45.100 0.145 0.000 0.876 171 G HN -0.125 nan 8.290 nan 0.000 0.452 172 P HA 0.129 nan 4.420 nan 0.000 0.235 172 P C 0.719 178.059 177.300 0.065 0.000 1.177 172 P CA 0.356 63.502 63.100 0.076 0.000 0.785 172 P CB 0.688 32.433 31.700 0.076 0.000 0.885 173 A N -0.136 122.724 122.820 0.066 0.000 2.303 173 A HA 0.629 4.949 4.320 0.000 0.000 0.317 173 A C 1.214 178.828 177.584 0.049 0.000 1.149 173 A CA 0.063 52.136 52.037 0.060 0.000 0.822 173 A CB 1.037 20.075 19.000 0.064 0.000 1.131 173 A HN 0.093 nan 8.150 nan 0.000 0.493 174 A N 0.946 123.793 122.820 0.045 0.000 1.963 174 A HA 0.694 5.014 4.320 0.000 0.000 0.207 174 A C 0.956 178.559 177.584 0.031 0.000 1.243 174 A CA 1.334 53.392 52.037 0.035 0.000 0.728 174 A CB -0.136 18.883 19.000 0.032 0.000 0.895 174 A HN 2.321 nan 8.150 nan 0.000 0.467 175 A N -1.134 121.708 122.820 0.036 0.000 2.601 175 A HA 0.669 4.989 4.320 0.000 0.000 0.291 175 A C -1.684 175.925 177.584 0.042 0.000 1.075 175 A CA -0.354 51.702 52.037 0.032 0.000 0.671 175 A CB 0.517 19.532 19.000 0.026 0.000 1.277 175 A HN 0.335 nan 8.150 nan 0.000 0.417 176 I N 1.635 122.231 120.570 0.044 0.000 2.576 176 I HA 0.193 4.363 4.170 0.000 0.000 0.279 176 I C -0.290 175.875 176.117 0.080 0.000 1.114 176 I CA -0.223 61.114 61.300 0.063 0.000 1.076 176 I CB 1.587 39.634 38.000 0.078 0.000 1.212 176 I HN 0.785 nan 8.210 nan 0.000 0.472 177 E N 4.844 125.077 120.200 0.056 0.000 2.415 177 E HA 0.285 4.635 4.350 0.000 0.000 0.262 177 E C -1.208 175.477 176.600 0.142 0.000 1.038 177 E CA 0.548 56.987 56.400 0.065 0.000 0.921 177 E CB 1.240 30.945 29.700 0.008 0.000 0.950 177 E HN 0.383 nan 8.360 nan 0.000 0.438 178 F N 1.675 121.609 119.950 -0.027 0.000 2.651 178 F HA 0.247 4.774 4.527 0.000 0.000 0.329 178 F C -1.024 174.796 175.800 0.033 0.000 1.186 178 F CA -0.357 57.643 58.000 -0.001 0.000 1.046 178 F CB 1.461 40.457 39.000 -0.007 0.000 1.296 178 F HN 0.497 nan 8.300 nan 0.000 0.497 179 E N 4.781 124.964 120.200 -0.030 0.000 2.412 179 E HA 0.607 4.957 4.350 0.000 0.000 0.279 179 E C -2.073 174.643 176.600 0.192 0.000 0.984 179 E CA -0.645 55.802 56.400 0.078 0.000 0.788 179 E CB 2.579 32.303 29.700 0.040 0.000 1.277 179 E HN 0.551 nan 8.360 nan 0.000 0.455 180 Y N 0.339 120.767 120.300 0.213 0.000 2.624 180 Y HA 0.462 5.012 4.550 0.000 0.000 0.334 180 Y C -0.746 175.251 175.900 0.162 0.000 1.155 180 Y CA -1.091 57.142 58.100 0.222 0.000 1.046 180 Y CB 0.800 39.460 38.460 0.333 0.000 1.316 180 Y HN 0.644 nan 8.280 nan 0.000 0.457 181 D N 2.200 122.848 120.400 0.415 0.000 2.697 181 D HA -0.146 4.494 4.640 0.000 0.000 0.235 181 D C -1.508 174.882 176.300 0.149 0.000 1.167 181 D CA 1.034 55.203 54.000 0.281 0.000 0.656 181 D CB 0.016 40.998 40.800 0.305 0.000 1.025 181 D HN 0.567 nan 8.370 nan 0.000 0.419 182 P HA -0.187 nan 4.420 nan 0.000 0.217 182 P C 0.387 177.572 177.300 -0.191 0.000 1.148 182 P CA 1.277 64.298 63.100 -0.132 0.000 0.834 182 P CB -0.080 31.452 31.700 -0.280 0.000 0.783 183 W N 1.074 122.403 121.300 0.048 0.000 2.342 183 W HA 0.265 4.925 4.660 0.000 0.000 0.310 183 W C 0.830 177.393 176.519 0.074 0.000 1.128 183 W CA -0.825 56.546 57.345 0.044 0.000 1.322 183 W CB -0.148 29.335 29.460 0.038 0.000 1.251 183 W HN -0.167 nan 8.180 nan 0.000 0.439 184 N N 3.367 122.238 118.700 0.284 0.000 3.007 184 N HA -0.093 4.647 4.740 0.000 0.000 0.329 184 N C 0.969 176.629 175.510 0.250 0.000 1.209 184 N CA 0.676 53.879 53.050 0.254 0.000 1.176 184 N CB 0.093 38.781 38.487 0.334 0.000 1.426 184 N HN 0.354 nan 8.380 nan 0.000 0.554 185 K N -0.211 120.335 120.400 0.243 0.000 2.186 185 K HA 0.053 4.373 4.320 0.000 0.000 0.202 185 K C 1.012 177.788 176.600 0.293 0.000 1.052 185 K CA 0.641 57.068 56.287 0.233 0.000 0.965 185 K CB 0.231 32.829 32.500 0.164 0.000 0.746 185 K HN 0.200 nan 8.250 nan 0.000 0.457 186 L N 1.230 122.577 121.223 0.207 0.000 2.395 186 L HA 0.017 4.357 4.340 0.000 0.000 0.218 186 L C 0.080 177.200 176.870 0.417 0.000 1.130 186 L CA 1.128 56.111 54.840 0.238 0.000 0.826 186 L CB -0.600 41.375 42.059 -0.140 0.000 0.941 186 L HN 0.110 nan 8.230 nan 0.000 0.451 187 K N -0.444 120.134 120.400 0.297 0.000 3.239 187 K HA -0.255 4.065 4.320 0.000 0.000 0.270 187 K C 0.758 177.525 176.600 0.278 0.000 1.049 187 K CA 0.419 56.833 56.287 0.212 0.000 0.769 187 K CB -1.753 30.773 32.500 0.042 0.000 1.305 187 K HN 0.528 nan 8.250 nan 0.000 0.469 188 H N -1.240 117.911 119.070 0.136 0.000 2.512 188 H HA -0.002 4.554 4.556 0.000 0.000 0.279 188 H C 0.965 176.299 175.328 0.010 0.000 0.999 188 H CA 0.696 56.813 56.048 0.116 0.000 1.283 188 H CB 0.701 30.598 29.762 0.225 0.000 1.421 188 H HN 0.190 nan 8.280 nan 0.000 0.554 189 T N -0.158 114.426 114.554 0.050 0.000 2.924 189 T HA 0.123 4.473 4.350 0.000 0.000 0.291 189 T C -1.371 173.218 174.700 -0.184 0.000 1.045 189 T CA -0.827 61.181 62.100 -0.153 0.000 1.015 189 T CB 1.906 70.543 68.868 -0.384 0.000 1.103 189 T HN 0.061 nan 8.240 nan 0.000 0.496 190 D N 2.195 122.482 120.400 -0.188 0.000 2.461 190 D HA 0.247 4.887 4.640 0.000 0.000 0.240 190 D C -0.923 175.337 176.300 -0.066 0.000 1.094 190 D CA -0.376 53.584 54.000 -0.066 0.000 0.868 190 D CB 0.084 40.888 40.800 0.007 0.000 1.062 190 D HN 0.446 nan 8.370 nan 0.000 0.530 191 Y N 1.896 122.187 120.300 -0.014 0.000 2.729 191 Y HA 0.016 4.566 4.550 0.000 0.000 0.331 191 Y C 0.663 176.785 175.900 0.371 0.000 1.208 191 Y CA -0.259 57.838 58.100 -0.005 0.000 1.521 191 Y CB 0.378 38.712 38.460 -0.209 0.000 1.233 191 Y HN 0.394 nan 8.280 nan 0.000 0.539 192 W N 7.588 129.169 121.300 0.468 0.000 2.216 192 W HA 0.374 5.035 4.660 0.000 0.000 0.326 192 W C -1.073 175.803 176.519 0.595 0.000 1.319 192 W CA -0.523 57.066 57.345 0.406 0.000 1.213 192 W CB 0.249 29.920 29.460 0.352 0.000 1.171 192 W HN 0.491 nan 8.180 nan 0.000 0.557 193 Y N 1.949 122.077 120.300 -0.285 0.000 2.638 193 Y HA 0.430 4.980 4.550 0.000 0.000 0.335 193 Y C 0.151 175.680 175.900 -0.620 0.000 1.155 193 Y CA -1.315 56.662 58.100 -0.204 0.000 1.046 193 Y CB 1.099 39.596 38.460 0.063 0.000 1.303 193 Y HN 0.471 nan 8.280 nan 0.000 0.460 194 E N -0.058 120.069 120.200 -0.122 0.000 2.175 194 E HA 0.071 4.421 4.350 0.000 0.000 0.195 194 E C 0.662 177.311 176.600 0.082 0.000 0.934 194 E CA 1.032 57.350 56.400 -0.138 0.000 0.870 194 E CB 0.415 30.119 29.700 0.008 0.000 0.838 194 E HN 0.849 nan 8.360 nan 0.000 0.474 195 Q N -0.981 118.949 119.800 0.216 0.000 2.519 195 Q HA 0.134 4.474 4.340 0.000 0.000 0.248 195 Q C -0.378 175.684 176.000 0.103 0.000 0.804 195 Q CA 0.051 55.958 55.803 0.173 0.000 0.979 195 Q CB 1.449 30.233 28.738 0.077 0.000 1.282 195 Q HN -0.079 nan 8.270 nan 0.000 0.558 196 D N -0.210 120.224 120.400 0.057 0.000 2.788 196 D HA 0.223 4.863 4.640 0.000 0.000 0.247 196 D C 0.047 176.308 176.300 -0.065 0.000 1.236 196 D CA -0.079 53.859 54.000 -0.104 0.000 0.898 196 D CB 1.981 42.757 40.800 -0.039 0.000 1.401 196 D HN -0.068 nan 8.370 nan 0.000 0.549 197 S N 2.267 117.806 115.700 -0.267 0.000 2.365 197 S HA -0.207 4.263 4.470 0.000 0.000 0.221 197 S C 2.068 176.716 174.600 0.080 0.000 1.037 197 S CA 1.565 59.763 58.200 -0.004 0.000 1.060 197 S CB -0.274 62.843 63.200 -0.137 0.000 0.974 197 S HN 0.686 nan 8.310 nan 0.000 0.427 198 A N 2.095 124.897 122.820 -0.031 0.000 1.892 198 A HA -0.206 4.114 4.320 0.000 0.000 0.218 198 A C 2.079 179.682 177.584 0.032 0.000 1.188 198 A CA 1.812 53.844 52.037 -0.008 0.000 0.631 198 A CB -0.585 18.413 19.000 -0.004 0.000 0.822 198 A HN 0.495 nan 8.150 nan 0.000 0.447 199 K N -0.604 119.811 120.400 0.026 0.000 2.211 199 K HA -0.114 4.206 4.320 0.000 0.000 0.203 199 K C 1.701 178.318 176.600 0.029 0.000 1.050 199 K CA 1.469 57.771 56.287 0.026 0.000 0.945 199 K CB -0.109 32.401 32.500 0.016 0.000 0.732 199 K HN 0.648 nan 8.250 nan 0.000 0.451 200 E N -0.840 119.393 120.200 0.054 0.000 2.318 200 E HA -0.046 4.305 4.350 0.000 0.000 0.193 200 E C -0.381 176.140 176.600 -0.133 0.000 0.998 200 E CA 0.203 56.594 56.400 -0.015 0.000 0.859 200 E CB 0.233 29.950 29.700 0.028 0.000 0.812 200 E HN 0.187 nan 8.360 nan 0.000 0.492 201 W N 2.144 123.439 121.300 -0.008 0.000 2.294 201 W HA 0.304 4.964 4.660 0.000 0.000 0.314 201 W C -2.185 174.287 176.519 -0.078 0.000 1.044 201 W CA -2.289 55.036 57.345 -0.033 0.000 1.284 201 W CB 0.750 30.126 29.460 -0.140 0.000 1.231 201 W HN -0.161 nan 8.180 nan 0.000 0.419 202 P HA -0.127 nan 4.420 nan 0.000 0.260 202 P C -0.387 176.930 177.300 0.028 0.000 1.172 202 P CA 0.241 63.376 63.100 0.058 0.000 0.760 202 P CB 0.527 32.254 31.700 0.045 0.000 0.773 203 Q N 2.203 121.973 119.800 -0.050 0.000 2.304 203 Q HA 0.239 4.579 4.340 0.000 0.000 0.260 203 Q C 0.369 176.278 176.000 -0.152 0.000 0.965 203 Q CA -0.301 55.404 55.803 -0.163 0.000 0.898 203 Q CB 0.513 29.145 28.738 -0.177 0.000 1.196 203 Q HN 0.610 nan 8.270 nan 0.000 0.402 204 S N 3.004 118.576 115.700 -0.214 0.000 2.645 204 S HA 0.183 4.654 4.470 0.000 0.000 0.266 204 S C 0.748 175.236 174.600 -0.186 0.000 1.258 204 S CA -0.462 57.633 58.200 -0.175 0.000 0.990 204 S CB 1.119 64.207 63.200 -0.187 0.000 0.967 204 S HN 0.755 nan 8.310 nan 0.000 0.556 205 K N 1.171 121.477 120.400 -0.157 0.000 1.988 205 K HA -0.170 4.150 4.320 0.000 0.000 0.221 205 K C 1.473 177.966 176.600 -0.178 0.000 1.053 205 K CA 2.029 58.236 56.287 -0.133 0.000 0.959 205 K CB -0.683 31.723 32.500 -0.157 0.000 0.728 205 K HN 0.630 nan 8.250 nan 0.000 0.447 206 N N 0.783 119.240 118.700 -0.405 0.000 2.696 206 N HA -0.112 4.628 4.740 0.000 0.000 0.196 206 N C 1.214 176.533 175.510 -0.318 0.000 1.220 206 N CA 0.565 53.237 53.050 -0.629 0.000 0.940 206 N CB -0.710 37.002 38.487 -1.293 0.000 0.999 206 N HN 0.243 nan 8.380 nan 0.000 0.447 207 C N 0.247 119.398 119.300 -0.248 0.000 2.448 207 C HA 0.011 4.471 4.460 0.000 0.000 0.280 207 C C 2.515 177.639 174.990 0.223 0.000 1.398 207 C CA -0.022 58.842 59.018 -0.255 0.000 1.774 207 C CB -0.743 26.639 27.740 -0.598 0.000 1.888 207 C HN 0.517 nan 8.230 nan 0.000 0.519 208 E N -0.322 119.999 120.200 0.203 0.000 2.107 208 E HA -0.142 4.208 4.350 0.000 0.000 0.191 208 E C 0.741 177.474 176.600 0.222 0.000 0.982 208 E CA 1.042 57.572 56.400 0.218 0.000 0.809 208 E CB -0.013 29.779 29.700 0.154 0.000 0.756 208 E HN 0.743 nan 8.360 nan 0.000 0.459 209 Y N 0.638 120.959 120.300 0.035 0.000 2.465 209 Y HA 0.274 4.824 4.550 0.000 0.000 0.311 209 Y C 0.216 176.207 175.900 0.151 0.000 1.204 209 Y CA 0.318 58.467 58.100 0.081 0.000 1.272 209 Y CB -0.027 38.480 38.460 0.079 0.000 1.083 209 Y HN -0.008 nan 8.280 nan 0.000 0.508 210 E N -0.860 119.545 120.200 0.341 0.000 2.449 210 E HA 0.250 4.600 4.350 0.000 0.000 0.278 210 E C -1.554 175.174 176.600 0.213 0.000 0.992 210 E CA -0.835 55.757 56.400 0.320 0.000 0.807 210 E CB 1.392 31.369 29.700 0.461 0.000 1.350 210 E HN -0.074 nan 8.360 nan 0.000 0.462 211 D N 2.658 123.082 120.400 0.040 0.000 2.274 211 D HA 0.276 4.917 4.640 0.000 0.000 0.239 211 D C -2.365 173.637 176.300 -0.497 0.000 1.104 211 D CA -1.390 52.516 54.000 -0.156 0.000 0.840 211 D CB 1.408 42.145 40.800 -0.106 0.000 1.100 211 D HN 0.103 nan 8.370 nan 0.000 0.477 212 P HA 0.098 nan 4.420 nan 0.000 0.268 212 P C -2.185 174.725 177.300 -0.651 0.000 1.204 212 P CA -0.820 61.434 63.100 -1.411 0.000 0.768 212 P CB -0.031 30.864 31.700 -1.342 0.000 0.842 213 P HA -0.012 nan 4.420 nan 0.000 0.269 213 P C -0.665 176.520 177.300 -0.191 0.000 1.217 213 P CA 0.201 63.167 63.100 -0.222 0.000 0.783 213 P CB 0.615 32.255 31.700 -0.101 0.000 0.898 214 N N 1.542 120.168 118.700 -0.124 0.000 2.479 214 N HA 0.047 4.787 4.740 0.000 0.000 0.285 214 N C 1.288 176.761 175.510 -0.061 0.000 1.075 214 N CA -0.404 52.587 53.050 -0.097 0.000 0.967 214 N CB 0.933 39.371 38.487 -0.081 0.000 1.137 214 N HN 0.438 nan 8.380 nan 0.000 0.472 215 E N 1.808 121.975 120.200 -0.054 0.000 2.181 215 E HA -0.256 4.094 4.350 0.000 0.000 0.225 215 E C 1.287 177.878 176.600 -0.016 0.000 1.073 215 E CA 2.011 58.392 56.400 -0.031 0.000 0.916 215 E CB -0.160 29.522 29.700 -0.029 0.000 0.793 215 E HN 0.752 nan 8.360 nan 0.000 0.472 216 G N 1.124 109.914 108.800 -0.017 0.000 3.042 216 G HA2 -0.050 3.910 3.960 0.000 0.000 0.212 216 G HA3 -0.050 3.910 3.960 0.000 0.000 0.212 216 G C -0.167 174.731 174.900 -0.002 0.000 1.166 216 G CA -0.247 44.850 45.100 -0.006 0.000 0.767 216 G HN 0.060 nan 8.290 nan 0.000 0.546 217 D N 2.387 122.781 120.400 -0.010 0.000 2.425 217 D HA 0.209 4.849 4.640 0.000 0.000 0.247 217 D C -1.714 174.596 176.300 0.016 0.000 1.147 217 D CA -0.574 53.417 54.000 -0.013 0.000 0.879 217 D CB 1.394 42.173 40.800 -0.035 0.000 1.179 217 D HN 0.180 nan 8.370 nan 0.000 0.456 218 P HA 0.112 nan 4.420 nan 0.000 0.274 218 P C -0.101 177.244 177.300 0.075 0.000 1.231 218 P CA -0.637 62.501 63.100 0.064 0.000 0.790 218 P CB 0.527 32.258 31.700 0.052 0.000 0.951 219 F N 2.410 122.366 119.950 0.009 0.000 2.604 219 F HA -0.070 4.458 4.527 0.000 0.000 0.393 219 F C 0.702 176.456 175.800 -0.076 0.000 1.043 219 F CA 0.117 58.124 58.000 0.011 0.000 1.227 219 F CB -0.307 38.741 39.000 0.080 0.000 1.016 219 F HN 0.233 nan 8.300 nan 0.000 0.556 220 D N 6.734 126.665 120.400 -0.781 0.000 2.402 220 D HA -0.048 4.592 4.640 0.000 0.000 0.235 220 D C 0.463 176.064 176.300 -1.164 0.000 1.226 220 D CA -0.189 53.312 54.000 -0.831 0.000 0.918 220 D CB -0.015 40.492 40.800 -0.488 0.000 1.043 220 D HN 0.576 nan 8.370 nan 0.000 0.506 221 Y N 2.083 121.971 120.300 -0.687 0.000 2.529 221 Y HA 0.240 4.790 4.550 0.000 0.000 0.290 221 Y C 1.265 177.057 175.900 -0.179 0.000 1.177 221 Y CA 0.070 57.913 58.100 -0.428 0.000 1.305 221 Y CB -0.091 38.333 38.460 -0.059 0.000 1.047 221 Y HN 0.144 nan 8.280 nan 0.000 0.522 222 K N 0.628 120.982 120.400 -0.077 0.000 2.358 222 K HA 0.458 4.778 4.320 0.000 0.000 0.200 222 K C 0.466 177.043 176.600 -0.038 0.000 1.030 222 K CA 0.225 56.532 56.287 0.032 0.000 1.097 222 K CB 0.542 33.073 32.500 0.052 0.000 0.862 222 K HN 0.232 nan 8.250 nan 0.000 0.534 223 A N 1.831 124.584 122.820 -0.113 0.000 2.450 223 A HA 0.106 4.426 4.320 0.000 0.000 0.255 223 A C 0.141 177.711 177.584 -0.024 0.000 1.096 223 A CA 0.097 52.082 52.037 -0.087 0.000 0.778 223 A CB 0.384 19.308 19.000 -0.127 0.000 1.031 223 A HN 0.150 nan 8.150 nan 0.000 0.494 224 Q N 0.114 119.902 119.800 -0.020 0.000 2.633 224 Q HA 0.661 5.001 4.340 0.000 0.000 0.208 224 Q C -0.317 175.657 176.000 -0.043 0.000 1.010 224 Q CA -0.721 55.087 55.803 0.008 0.000 0.982 224 Q CB 1.703 30.451 28.738 0.017 0.000 1.334 224 Q HN 0.849 nan 8.270 nan 0.000 0.508 225 A N 2.084 124.881 122.820 -0.039 0.000 2.273 225 A HA 0.397 4.717 4.320 0.000 0.000 0.320 225 A C -0.958 176.486 177.584 -0.233 0.000 1.358 225 A CA -0.515 51.434 52.037 -0.146 0.000 0.910 225 A CB 0.040 18.937 19.000 -0.172 0.000 1.159 225 A HN 0.617 nan 8.150 nan 0.000 0.526 226 D N 0.422 120.523 120.400 -0.498 0.000 2.614 226 D HA 0.601 5.241 4.640 0.000 0.000 0.264 226 D C -0.912 174.784 176.300 -1.006 0.000 1.092 226 D CA -0.600 52.960 54.000 -0.734 0.000 1.071 226 D CB 0.889 41.490 40.800 -0.331 0.000 1.443 226 D HN 0.341 nan 8.370 nan 0.000 0.528 227 T N -0.066 113.933 114.554 -0.926 0.000 2.702 227 T HA -0.131 4.219 4.350 0.000 0.000 0.487 227 T C -1.022 173.078 174.700 -1.000 0.000 0.797 227 T CA 0.191 61.833 62.100 -0.764 0.000 2.578 227 T CB -1.925 66.668 68.868 -0.458 0.000 1.695 227 T HN 0.329 nan 8.240 nan 0.000 0.564 228 F N 1.969 121.643 119.950 -0.461 0.000 2.467 228 F HA 0.540 5.067 4.527 0.000 0.000 0.336 228 F C 0.344 175.756 175.800 -0.648 0.000 1.123 228 F CA -1.234 56.462 58.000 -0.507 0.000 0.964 228 F CB 1.263 39.985 39.000 -0.462 0.000 1.136 228 F HN 0.359 nan 8.300 nan 0.000 0.447 229 Y N 4.226 124.426 120.300 -0.166 0.000 2.518 229 Y HA 0.444 4.994 4.550 0.000 0.000 0.344 229 Y C 0.271 175.952 175.900 -0.366 0.000 0.982 229 Y CA -0.539 57.405 58.100 -0.260 0.000 1.234 229 Y CB 0.414 38.724 38.460 -0.250 0.000 1.114 229 Y HN 0.458 nan 8.280 nan 0.000 0.515 230 M N 2.218 121.538 119.600 -0.467 0.000 2.753 230 M HA 0.441 4.921 4.480 0.000 0.000 0.299 230 M C -0.522 175.461 176.300 -0.528 0.000 1.219 230 M CA -0.929 54.039 55.300 -0.553 0.000 0.900 230 M CB 1.790 33.893 32.600 -0.828 0.000 1.628 230 M HN 0.523 nan 8.290 nan 0.000 0.502 231 N N 0.481 118.995 118.700 -0.311 0.000 2.648 231 N HA 0.297 5.037 4.740 0.000 0.000 0.272 231 N C -2.410 173.090 175.510 -0.017 0.000 1.118 231 N CA -0.178 52.793 53.050 -0.131 0.000 0.973 231 N CB 1.480 39.930 38.487 -0.062 0.000 1.565 231 N HN 0.397 nan 8.380 nan 0.000 0.542 232 V N 2.564 122.521 119.914 0.072 0.000 2.427 232 V HA 0.450 4.570 4.120 0.000 0.000 0.286 232 V C 0.385 176.532 176.094 0.089 0.000 1.034 232 V CA -0.621 61.744 62.300 0.107 0.000 0.893 232 V CB 1.547 33.480 31.823 0.183 0.000 0.982 232 V HN 0.541 nan 8.190 nan 0.000 0.452 233 E N 2.289 122.530 120.200 0.069 0.000 2.113 233 E HA 0.403 4.753 4.350 0.000 0.000 0.273 233 E C -0.592 176.043 176.600 0.058 0.000 0.924 233 E CA -0.119 56.315 56.400 0.057 0.000 0.764 233 E CB 1.703 31.429 29.700 0.043 0.000 1.104 233 E HN 0.696 nan 8.360 nan 0.000 0.406 234 S N 2.449 118.183 115.700 0.056 0.000 2.616 234 S HA 0.153 4.623 4.470 0.000 0.000 0.277 234 S C 0.547 175.173 174.600 0.043 0.000 1.234 234 S CA -0.557 57.675 58.200 0.053 0.000 1.028 234 S CB 1.707 64.939 63.200 0.053 0.000 0.988 234 S HN 0.405 nan 8.310 nan 0.000 0.522 235 V N 3.517 123.455 119.914 0.041 0.000 3.650 235 V HA 0.376 4.496 4.120 0.000 0.000 0.271 235 V C 1.439 177.552 176.094 0.031 0.000 1.281 235 V CA 1.510 63.830 62.300 0.033 0.000 1.120 235 V CB -0.354 31.487 31.823 0.030 0.000 0.856 235 V HN 1.287 nan 8.190 nan 0.000 0.443 236 G N 0.194 109.015 108.800 0.035 0.000 2.339 236 G HA2 -0.308 3.652 3.960 0.000 0.000 0.209 236 G HA3 -0.308 3.652 3.960 0.000 0.000 0.209 236 G C 1.200 176.122 174.900 0.038 0.000 1.015 236 G CA 0.827 45.948 45.100 0.034 0.000 0.635 236 G HN 1.012 nan 8.290 nan 0.000 0.499 237 S N -0.038 115.685 115.700 0.039 0.000 2.493 237 S HA 0.361 4.831 4.470 0.000 0.000 0.243 237 S C 0.868 175.495 174.600 0.046 0.000 0.991 237 S CA 1.314 59.540 58.200 0.044 0.000 0.957 237 S CB 0.142 63.371 63.200 0.050 0.000 0.756 237 S HN 0.869 nan 8.310 nan 0.000 0.521 238 I N 0.550 121.147 120.570 0.045 0.000 2.842 238 I HA 0.357 4.527 4.170 0.000 0.000 0.297 238 I C -3.013 173.128 176.117 0.041 0.000 1.380 238 I CA -2.699 58.626 61.300 0.042 0.000 1.018 238 I CB 2.577 40.604 38.000 0.044 0.000 1.311 238 I HN -0.163 nan 8.210 nan 0.000 0.439 239 P HA 0.041 nan 4.420 nan 0.000 0.267 239 P C 0.969 178.293 177.300 0.041 0.000 1.205 239 P CA -0.216 62.905 63.100 0.035 0.000 0.765 239 P CB 0.599 32.316 31.700 0.029 0.000 0.828 240 V N 3.715 123.657 119.914 0.046 0.000 2.233 240 V HA -0.372 3.748 4.120 0.000 0.000 0.252 240 V C 2.092 178.220 176.094 0.057 0.000 1.063 240 V CA 2.498 64.833 62.300 0.059 0.000 1.032 240 V CB -1.550 30.313 31.823 0.067 0.000 0.645 240 V HN 0.647 nan 8.190 nan 0.000 0.446 241 D N -0.341 120.085 120.400 0.043 0.000 2.220 241 D HA -0.304 4.336 4.640 0.000 0.000 0.198 241 D C 1.950 178.262 176.300 0.020 0.000 1.001 241 D CA 1.866 55.881 54.000 0.025 0.000 0.875 241 D CB -0.376 40.431 40.800 0.013 0.000 0.921 241 D HN 0.502 nan 8.370 nan 0.000 0.454 242 Q N 0.584 120.401 119.800 0.027 0.000 2.049 242 Q HA -0.031 4.310 4.340 0.000 0.000 0.198 242 Q C 2.857 178.878 176.000 0.035 0.000 0.971 242 Q CA 0.445 56.264 55.803 0.026 0.000 0.833 242 Q CB -0.701 28.053 28.738 0.027 0.000 0.896 242 Q HN 0.311 nan 8.270 nan 0.000 0.434 243 V N 0.702 120.645 119.914 0.049 0.000 2.250 243 V HA -0.299 3.821 4.120 0.000 0.000 0.250 243 V C 2.511 178.644 176.094 0.064 0.000 1.060 243 V CA 1.923 64.260 62.300 0.061 0.000 1.030 243 V CB -0.862 31.006 31.823 0.076 0.000 0.643 243 V HN 0.100 nan 8.190 nan 0.000 0.445 244 V N -0.671 119.283 119.914 0.068 0.000 2.214 244 V HA -0.259 3.861 4.120 0.000 0.000 0.245 244 V C 2.339 178.446 176.094 0.021 0.000 1.047 244 V CA 2.134 64.469 62.300 0.058 0.000 0.998 244 V CB -0.703 31.128 31.823 0.014 0.000 0.633 244 V HN 0.367 nan 8.190 nan 0.000 0.446 245 V N 0.365 120.277 119.914 -0.003 0.000 2.236 245 V HA -0.390 3.730 4.120 0.000 0.000 0.255 245 V C 2.604 178.702 176.094 0.008 0.000 1.068 245 V CA 2.731 65.026 62.300 -0.008 0.000 1.044 245 V CB -0.906 30.912 31.823 -0.009 0.000 0.653 245 V HN 0.522 nan 8.190 nan 0.000 0.448 246 R N -0.020 120.490 120.500 0.017 0.000 2.193 246 R HA -0.068 4.272 4.340 0.000 0.000 0.229 246 R C 2.385 178.702 176.300 0.029 0.000 1.110 246 R CA 1.075 57.188 56.100 0.021 0.000 0.988 246 R CB -0.725 29.589 30.300 0.024 0.000 0.871 246 R HN 0.640 nan 8.270 nan 0.000 0.458 247 G N 1.862 110.684 108.800 0.037 0.000 2.433 247 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 247 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 247 G C 1.446 176.369 174.900 0.037 0.000 1.186 247 G CA 0.605 45.733 45.100 0.045 0.000 0.779 247 G HN 0.167 nan 8.290 nan 0.000 0.543 248 I N 0.568 121.156 120.570 0.030 0.000 2.286 248 I HA -0.146 4.024 4.170 0.000 0.000 0.248 248 I C 2.407 178.535 176.117 0.018 0.000 1.115 248 I CA 1.156 62.469 61.300 0.023 0.000 1.392 248 I CB -0.219 37.787 38.000 0.010 0.000 1.065 248 I HN 0.141 nan 8.210 nan 0.000 0.418 249 D N 0.857 121.267 120.400 0.016 0.000 2.078 249 D HA -0.155 4.485 4.640 0.000 0.000 0.193 249 D C 2.082 178.392 176.300 0.017 0.000 0.990 249 D CA 2.021 56.030 54.000 0.015 0.000 0.827 249 D CB 0.091 40.899 40.800 0.013 0.000 0.975 249 D HN 0.243 nan 8.370 nan 0.000 0.451 250 T N 1.559 116.126 114.554 0.021 0.000 2.720 250 T HA -0.186 4.164 4.350 0.000 0.000 0.268 250 T C 1.948 176.659 174.700 0.019 0.000 1.037 250 T CA 0.709 62.822 62.100 0.022 0.000 1.144 250 T CB -0.390 68.494 68.868 0.027 0.000 0.864 250 T HN 0.056 nan 8.240 nan 0.000 0.444 251 L N 1.006 122.241 121.223 0.020 0.000 2.042 251 L HA -0.106 4.234 4.340 0.000 0.000 0.210 251 L C 2.579 179.458 176.870 0.015 0.000 1.076 251 L CA 1.793 56.643 54.840 0.018 0.000 0.749 251 L CB -0.743 41.330 42.059 0.023 0.000 0.893 251 L HN 0.247 nan 8.230 nan 0.000 0.432 252 Q N -0.768 119.041 119.800 0.015 0.000 2.061 252 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 252 Q C 2.177 178.183 176.000 0.011 0.000 0.984 252 Q CA 2.051 57.861 55.803 0.012 0.000 0.846 252 Q CB -0.024 28.721 28.738 0.011 0.000 0.902 252 Q HN 0.512 nan 8.270 nan 0.000 0.421 253 K N 0.153 120.560 120.400 0.012 0.000 2.147 253 K HA -0.125 4.195 4.320 0.000 0.000 0.205 253 K C 2.031 178.636 176.600 0.008 0.000 1.049 253 K CA 0.864 57.158 56.287 0.011 0.000 0.936 253 K CB 0.013 32.522 32.500 0.015 0.000 0.722 253 K HN 0.107 nan 8.250 nan 0.000 0.446 254 K N 0.746 121.150 120.400 0.007 0.000 1.985 254 K HA -0.125 4.195 4.320 0.000 0.000 0.210 254 K C 2.144 178.745 176.600 0.002 0.000 1.047 254 K CA 1.529 57.818 56.287 0.003 0.000 0.932 254 K CB -0.315 32.187 32.500 0.003 0.000 0.716 254 K HN -0.053 nan 8.250 nan 0.000 0.439 255 V N 1.551 121.468 119.914 0.004 0.000 2.392 255 V HA -0.277 3.843 4.120 0.000 0.000 0.249 255 V C 2.427 178.523 176.094 0.003 0.000 1.059 255 V CA 2.010 64.313 62.300 0.004 0.000 1.051 255 V CB -0.868 30.958 31.823 0.006 0.000 0.658 255 V HN 0.371 nan 8.190 nan 0.000 0.455 256 A N 1.025 123.847 122.820 0.005 0.000 1.908 256 A HA -0.233 4.087 4.320 0.000 0.000 0.218 256 A C 2.531 180.117 177.584 0.003 0.000 1.181 256 A CA 2.337 54.377 52.037 0.005 0.000 0.627 256 A CB -0.873 18.131 19.000 0.006 0.000 0.818 256 A HN 0.723 nan 8.150 nan 0.000 0.445 257 S N -0.559 115.142 115.700 0.002 0.000 2.469 257 S HA -0.038 4.432 4.470 0.000 0.000 0.238 257 S C 1.707 176.305 174.600 -0.003 0.000 0.998 257 S CA 1.327 59.527 58.200 -0.001 0.000 0.957 257 S CB -0.573 62.624 63.200 -0.005 0.000 0.764 257 S HN 0.507 nan 8.310 nan 0.000 0.514 258 I N 0.448 121.017 120.570 -0.002 0.000 2.429 258 I HA 0.046 4.216 4.170 0.000 0.000 0.247 258 I C 2.300 178.416 176.117 -0.001 0.000 1.099 258 I CA 0.537 61.836 61.300 -0.002 0.000 1.422 258 I CB -0.217 37.782 38.000 -0.002 0.000 1.112 258 I HN 0.261 nan 8.210 nan 0.000 0.430 259 L N 0.417 121.641 121.223 0.001 0.000 2.079 259 L HA -0.230 4.110 4.340 0.000 0.000 0.210 259 L C 2.471 179.342 176.870 0.001 0.000 1.081 259 L CA 1.002 55.843 54.840 0.002 0.000 0.752 259 L CB -0.427 41.634 42.059 0.003 0.000 0.896 259 L HN 0.320 nan 8.230 nan 0.000 0.433 260 L N -0.352 120.872 121.223 0.001 0.000 2.465 260 L HA -0.016 4.324 4.340 0.000 0.000 0.224 260 L C 2.304 179.174 176.870 0.000 0.000 1.145 260 L CA 1.598 56.439 54.840 0.002 0.000 0.834 260 L CB -0.578 41.482 42.059 0.002 0.000 0.944 260 L HN 0.094 nan 8.230 nan 0.000 0.451 261 A N -0.724 122.096 122.820 -0.001 0.000 1.903 261 A HA 0.031 4.351 4.320 0.000 0.000 0.213 261 A C 2.139 179.722 177.584 -0.002 0.000 1.185 261 A CA 1.141 53.176 52.037 -0.002 0.000 0.628 261 A CB -0.513 18.485 19.000 -0.004 0.000 0.830 261 A HN 0.427 nan 8.150 nan 0.000 0.446 262 L N -0.556 120.666 121.223 -0.001 0.000 2.046 262 L HA -0.152 4.188 4.340 0.000 0.000 0.208 262 L C 2.730 179.600 176.870 0.000 0.000 1.077 262 L CA 1.647 56.487 54.840 -0.001 0.000 0.747 262 L CB -1.215 40.844 42.059 0.000 0.000 0.896 262 L HN 0.323 nan 8.230 nan 0.000 0.432 263 T N -0.749 113.805 114.554 0.001 0.000 2.474 263 T HA -0.349 4.001 4.350 0.000 0.000 0.254 263 T C 1.628 176.329 174.700 0.001 0.000 1.191 263 T CA 1.481 63.581 62.100 0.001 0.000 1.231 263 T CB -0.322 68.547 68.868 0.002 0.000 0.865 263 T HN 0.301 nan 8.240 nan 0.000 0.398 264 Q N 0.431 120.232 119.800 0.001 0.000 2.594 264 Q HA 0.084 4.424 4.340 0.000 0.000 0.219 264 Q C 1.724 177.724 176.000 0.000 0.000 0.980 264 Q CA 0.213 56.016 55.803 0.001 0.000 0.962 264 Q CB -0.350 28.389 28.738 0.002 0.000 0.987 264 Q HN 0.521 nan 8.270 nan 0.000 0.553 265 M N 0.016 119.616 119.600 -0.000 0.000 2.618 265 M HA -0.020 4.460 4.480 0.000 0.000 0.240 265 M C -0.507 175.793 176.300 -0.000 0.000 1.123 265 M CA 0.454 55.754 55.300 -0.001 0.000 1.060 265 M CB 0.380 32.979 32.600 -0.001 0.000 1.535 265 M HN 0.078 nan 8.290 nan 0.000 0.507 266 D N -0.541 119.859 120.400 0.000 0.000 2.577 266 D HA 0.307 4.948 4.640 0.000 0.000 0.248 266 D C 0.164 176.465 176.300 0.001 0.000 1.181 266 D CA -0.297 53.703 54.000 0.000 0.000 1.083 266 D CB 0.071 40.871 40.800 0.001 0.000 1.198 266 D HN 0.210 nan 8.370 nan 0.000 0.626 267 Q N -0.760 119.040 119.800 0.001 0.000 1.261 267 Q HA -0.185 4.155 4.340 0.000 0.000 0.355 267 Q C -1.010 174.990 176.000 0.001 0.000 0.992 267 Q CA 1.167 56.970 55.803 0.001 0.000 0.652 267 Q CB -0.831 27.908 28.738 0.001 0.000 4.564 267 Q HN 0.454 nan 8.270 nan 0.000 0.538 268 D N 0.000 120.401 120.400 0.001 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 54.001 54.000 0.001 0.000 0.868 268 D CB 0.000 40.801 40.800 0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683