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 1sfo_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 0.000 176.593 176.600 -0.012 0.000 1.382 3 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 3 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 4 E N 0.858 121.051 120.200 -0.012 0.000 3.553 4 E HA 0.375 4.726 4.350 0.001 0.000 0.546 4 E C 1.340 177.937 176.600 -0.006 0.000 0.242 4 E CA 0.178 56.573 56.400 -0.009 0.000 3.197 4 E CB -0.851 28.843 29.700 -0.009 0.000 2.344 4 E HN 0.459 nan 8.360 nan 0.000 0.359 5 G N 0.561 109.359 108.800 -0.004 0.000 2.781 5 G HA2 0.072 4.033 3.960 0.001 0.000 0.157 5 G HA3 0.072 4.033 3.960 0.001 0.000 0.157 5 G C -1.753 173.149 174.900 0.003 0.000 1.823 5 G CA -0.032 45.069 45.100 0.001 0.000 0.932 5 G HN 0.414 nan 8.290 nan 0.000 0.398 6 P HA -0.047 nan 4.420 nan 0.000 0.261 6 P C -0.834 176.469 177.300 0.006 0.000 1.133 6 P CA 1.287 64.393 63.100 0.009 0.000 0.756 6 P CB 0.039 31.735 31.700 -0.007 0.000 0.726 7 Q N 1.195 121.010 119.800 0.025 0.000 2.263 7 Q HA 0.358 4.698 4.340 0.001 0.000 0.262 7 Q C -0.811 175.204 176.000 0.024 0.000 0.984 7 Q CA -0.989 54.821 55.803 0.012 0.000 0.813 7 Q CB 1.706 30.446 28.738 0.004 0.000 1.299 7 Q HN 0.102 nan 8.270 nan 0.000 0.428 8 V N 1.757 121.667 119.914 -0.006 0.000 3.133 8 V HA 0.400 4.520 4.120 0.001 0.000 0.305 8 V C 0.047 176.133 176.094 -0.013 0.000 1.084 8 V CA -0.240 62.058 62.300 -0.004 0.000 1.089 8 V CB 0.891 32.639 31.823 -0.125 0.000 1.073 8 V HN 0.681 nan 8.190 nan 0.000 0.477 9 K N 2.400 122.804 120.400 0.006 0.000 2.636 9 K HA 0.369 4.689 4.320 0.001 0.000 0.286 9 K C -1.624 174.979 176.600 0.004 0.000 1.100 9 K CA -0.482 55.786 56.287 -0.032 0.000 0.991 9 K CB 1.166 33.615 32.500 -0.084 0.000 1.323 9 K HN 0.399 nan 8.250 nan 0.000 0.478 10 I N 3.895 124.469 120.570 0.007 0.000 2.581 10 I HA 0.252 4.423 4.170 0.001 0.000 0.288 10 I C 1.382 177.496 176.117 -0.006 0.000 1.047 10 I CA 0.151 61.480 61.300 0.048 0.000 1.374 10 I CB 1.087 39.102 38.000 0.026 0.000 1.423 10 I HN 0.702 nan 8.210 nan 0.000 0.549 11 R N 3.779 124.277 120.500 -0.003 0.000 2.006 11 R HA 0.321 4.662 4.340 0.001 0.000 0.181 11 R C -0.077 176.230 176.300 0.012 0.000 1.617 11 R CA -0.424 55.654 56.100 -0.036 0.000 1.276 11 R CB 0.062 30.308 30.300 -0.090 0.000 1.107 11 R HN 0.504 nan 8.270 nan 0.000 0.474 12 E N 0.944 121.165 120.200 0.034 0.000 2.266 12 E HA 0.550 4.901 4.350 0.001 0.000 0.277 12 E C -1.182 175.449 176.600 0.051 0.000 1.018 12 E CA -0.473 55.954 56.400 0.044 0.000 0.840 12 E CB 1.905 31.637 29.700 0.052 0.000 1.082 12 E HN 0.356 nan 8.360 nan 0.000 0.395 13 A N 1.891 124.736 122.820 0.042 0.000 2.398 13 A HA 0.595 4.916 4.320 0.001 0.000 0.301 13 A C -0.699 176.905 177.584 0.033 0.000 1.041 13 A CA -0.582 51.479 52.037 0.041 0.000 0.711 13 A CB 1.463 20.480 19.000 0.029 0.000 1.240 13 A HN 0.564 nan 8.150 nan 0.000 0.420 14 S N 1.331 117.053 115.700 0.035 0.000 2.685 14 S HA 0.495 4.966 4.470 0.001 0.000 0.282 14 S C 0.363 174.978 174.600 0.026 0.000 1.159 14 S CA -0.668 57.549 58.200 0.028 0.000 0.833 14 S CB 1.153 64.371 63.200 0.031 0.000 1.151 14 S HN 0.574 nan 8.310 nan 0.000 0.485 15 K N 0.304 120.716 120.400 0.020 0.000 2.362 15 K HA -0.061 4.259 4.320 0.001 0.000 0.202 15 K C 0.004 176.616 176.600 0.021 0.000 1.045 15 K CA 1.663 57.959 56.287 0.016 0.000 0.936 15 K CB -0.257 32.250 32.500 0.012 0.000 0.747 15 K HN 0.570 nan 8.250 nan 0.000 0.467 16 D N -0.882 119.535 120.400 0.029 0.000 2.516 16 D HA 0.076 4.717 4.640 0.001 0.000 0.241 16 D C -0.327 176.002 176.300 0.048 0.000 1.246 16 D CA -0.049 53.972 54.000 0.035 0.000 0.808 16 D CB 0.482 41.300 40.800 0.031 0.000 1.147 16 D HN 0.050 nan 8.370 nan 0.000 0.527 17 N N 0.686 119.417 118.700 0.052 0.000 2.272 17 N HA 0.449 5.190 4.740 0.001 0.000 0.305 17 N C -0.769 174.792 175.510 0.085 0.000 1.103 17 N CA -0.422 52.668 53.050 0.067 0.000 0.791 17 N CB 3.216 41.737 38.487 0.056 0.000 1.356 17 N HN -0.265 nan 8.380 nan 0.000 0.486 18 V N 1.177 121.164 119.914 0.123 0.000 2.675 18 V HA 0.083 4.203 4.120 0.001 0.000 0.266 18 V C -1.009 175.229 176.094 0.240 0.000 0.974 18 V CA -0.751 61.664 62.300 0.191 0.000 0.890 18 V CB 1.257 33.219 31.823 0.233 0.000 1.055 18 V HN 0.600 nan 8.190 nan 0.000 0.477 19 D N 4.821 125.306 120.400 0.142 0.000 2.479 19 D HA 0.433 5.073 4.640 0.001 0.000 0.218 19 D C -0.169 176.160 176.300 0.049 0.000 1.131 19 D CA -0.175 53.848 54.000 0.038 0.000 0.916 19 D CB 0.297 41.117 40.800 0.033 0.000 1.022 19 D HN 0.356 nan 8.370 nan 0.000 0.515 20 F N 1.747 121.680 119.950 -0.028 0.000 2.535 20 F HA 0.679 5.206 4.527 0.001 0.000 0.367 20 F C -0.420 175.301 175.800 -0.131 0.000 1.096 20 F CA -1.300 56.652 58.000 -0.081 0.000 1.088 20 F CB 0.804 39.769 39.000 -0.058 0.000 1.387 20 F HN -0.092 nan 8.300 nan 0.000 0.494 21 I N 2.302 122.896 120.570 0.040 0.000 2.465 21 I HA 0.401 4.572 4.170 0.001 0.000 0.291 21 I C -1.135 175.064 176.117 0.137 0.000 1.014 21 I CA -0.719 60.483 61.300 -0.162 0.000 1.093 21 I CB 1.584 39.383 38.000 -0.336 0.000 1.267 21 I HN 0.700 nan 8.210 nan 0.000 0.431 22 L N 6.427 127.749 121.223 0.166 0.000 2.353 22 L HA 0.484 4.825 4.340 0.001 0.000 0.270 22 L C -0.263 176.745 176.870 0.230 0.000 1.003 22 L CA 0.033 55.029 54.840 0.260 0.000 0.862 22 L CB 0.972 43.256 42.059 0.374 0.000 1.221 22 L HN 0.642 nan 8.230 nan 0.000 0.430 23 S N 2.509 118.288 115.700 0.132 0.000 2.730 23 S HA 0.332 4.803 4.470 0.001 0.000 0.284 23 S C 0.225 174.894 174.600 0.117 0.000 1.153 23 S CA -0.685 57.583 58.200 0.113 0.000 0.995 23 S CB 1.144 64.365 63.200 0.036 0.000 1.058 23 S HN 0.781 nan 8.310 nan 0.000 0.552 24 N N -0.085 118.677 118.700 0.103 0.000 2.667 24 N HA -0.148 4.592 4.740 0.001 0.000 0.263 24 N C -0.993 174.575 175.510 0.098 0.000 1.038 24 N CA 0.675 53.775 53.050 0.085 0.000 0.749 24 N CB -1.411 37.103 38.487 0.045 0.000 0.892 24 N HN 0.612 nan 8.380 nan 0.000 0.546 25 V N -1.697 118.316 119.914 0.166 0.000 3.178 25 V HA 0.454 4.575 4.120 0.001 0.000 0.302 25 V C -0.090 176.091 176.094 0.144 0.000 1.262 25 V CA -1.222 61.140 62.300 0.103 0.000 1.030 25 V CB 2.037 33.862 31.823 0.003 0.000 1.074 25 V HN 0.106 nan 8.190 nan 0.000 0.438 26 D N 0.888 121.307 120.400 0.032 0.000 2.317 26 D HA 0.376 5.017 4.640 0.001 0.000 0.252 26 D C 0.978 177.233 176.300 -0.075 0.000 1.174 26 D CA -0.200 53.820 54.000 0.033 0.000 0.866 26 D CB 1.633 42.438 40.800 0.007 0.000 1.127 26 D HN 0.696 nan 8.370 nan 0.000 0.467 27 L N 4.571 125.821 121.223 0.045 0.000 2.030 27 L HA -0.338 4.003 4.340 0.001 0.000 0.222 27 L C 2.052 178.822 176.870 -0.167 0.000 1.082 27 L CA 2.491 57.256 54.840 -0.125 0.000 0.785 27 L CB -0.493 41.582 42.059 0.025 0.000 0.895 27 L HN 0.554 nan 8.230 nan 0.000 0.439 28 A N -0.796 121.991 122.820 -0.056 0.000 2.082 28 A HA -0.358 3.963 4.320 0.001 0.000 0.224 28 A C 2.360 179.911 177.584 -0.056 0.000 1.179 28 A CA 2.908 54.925 52.037 -0.034 0.000 0.670 28 A CB -0.840 18.154 19.000 -0.009 0.000 0.817 28 A HN 0.767 nan 8.150 nan 0.000 0.475 29 M N -2.474 117.064 119.600 -0.102 0.000 2.304 29 M HA 0.401 4.881 4.480 0.001 0.000 0.281 29 M C 1.717 177.941 176.300 -0.126 0.000 1.014 29 M CA 0.941 56.188 55.300 -0.089 0.000 1.054 29 M CB 0.299 32.856 32.600 -0.072 0.000 1.551 29 M HN 0.300 nan 8.290 nan 0.000 0.548 30 A N 1.203 123.858 122.820 -0.274 0.000 2.066 30 A HA -0.107 4.213 4.320 0.001 0.000 0.218 30 A C 1.636 179.252 177.584 0.055 0.000 1.157 30 A CA 1.796 53.641 52.037 -0.320 0.000 0.670 30 A CB -0.729 17.608 19.000 -1.104 0.000 0.804 30 A HN 0.658 nan 8.150 nan 0.000 0.453 31 N N 0.131 118.844 118.700 0.021 0.000 2.131 31 N HA -0.084 4.656 4.740 0.001 0.000 0.190 31 N C 1.713 177.217 175.510 -0.011 0.000 1.055 31 N CA 1.805 54.865 53.050 0.016 0.000 0.853 31 N CB -0.386 38.090 38.487 -0.018 0.000 1.035 31 N HN 0.203 nan 8.380 nan 0.000 0.440 32 S N 0.381 116.069 115.700 -0.019 0.000 2.461 32 S HA -0.141 4.330 4.470 0.001 0.000 0.246 32 S C 1.541 176.140 174.600 -0.001 0.000 1.007 32 S CA 0.718 58.910 58.200 -0.014 0.000 0.976 32 S CB -0.396 62.795 63.200 -0.016 0.000 0.763 32 S HN 0.357 nan 8.310 nan 0.000 0.508 33 L N 2.642 123.871 121.223 0.009 0.000 2.013 33 L HA 0.084 4.425 4.340 0.001 0.000 0.204 33 L C 2.353 179.254 176.870 0.052 0.000 1.081 33 L CA 1.847 56.706 54.840 0.032 0.000 0.751 33 L CB -1.248 40.838 42.059 0.046 0.000 0.901 33 L HN 0.251 nan 8.230 nan 0.000 0.440 34 R N -0.237 120.308 120.500 0.075 0.000 2.139 34 R HA -0.182 4.159 4.340 0.001 0.000 0.243 34 R C 2.106 178.413 176.300 0.012 0.000 1.145 34 R CA 1.445 57.584 56.100 0.065 0.000 0.976 34 R CB -0.265 30.065 30.300 0.050 0.000 0.866 34 R HN 0.437 nan 8.270 nan 0.000 0.449 35 R N 0.484 120.978 120.500 -0.009 0.000 2.092 35 R HA -0.083 4.258 4.340 0.001 0.000 0.226 35 R C 2.469 178.775 176.300 0.009 0.000 1.140 35 R CA 1.650 57.743 56.100 -0.013 0.000 0.910 35 R CB -1.021 29.270 30.300 -0.016 0.000 0.822 35 R HN 0.051 nan 8.270 nan 0.000 0.433 36 V N 2.088 122.009 119.914 0.013 0.000 2.252 36 V HA -0.388 3.733 4.120 0.001 0.000 0.255 36 V C 2.588 178.701 176.094 0.031 0.000 1.071 36 V CA 2.326 64.638 62.300 0.020 0.000 1.050 36 V CB -0.505 31.328 31.823 0.016 0.000 0.654 36 V HN 0.372 nan 8.190 nan 0.000 0.448 37 M N -1.180 118.443 119.600 0.039 0.000 2.151 37 M HA -0.254 4.227 4.480 0.001 0.000 0.256 37 M C 2.042 178.370 176.300 0.048 0.000 1.072 37 M CA 2.265 57.596 55.300 0.051 0.000 1.090 37 M CB -0.319 32.325 32.600 0.073 0.000 1.294 37 M HN 0.246 nan 8.290 nan 0.000 0.415 38 I N -0.371 120.224 120.570 0.042 0.000 2.142 38 I HA -0.211 3.960 4.170 0.001 0.000 0.240 38 I C 2.076 178.221 176.117 0.047 0.000 1.078 38 I CA 1.868 63.192 61.300 0.040 0.000 1.343 38 I CB -1.406 36.610 38.000 0.026 0.000 1.046 38 I HN 0.349 nan 8.210 nan 0.000 0.405 39 A N -0.841 122.004 122.820 0.042 0.000 2.503 39 A HA 0.241 4.561 4.320 0.001 0.000 0.263 39 A C 1.347 178.961 177.584 0.049 0.000 1.258 39 A CA -0.115 51.953 52.037 0.052 0.000 0.936 39 A CB -0.022 19.005 19.000 0.045 0.000 1.070 39 A HN 0.394 nan 8.150 nan 0.000 0.522 40 E N -0.069 120.157 120.200 0.042 0.000 2.676 40 E HA 0.182 4.533 4.350 0.001 0.000 0.225 40 E C -0.002 176.619 176.600 0.036 0.000 0.944 40 E CA -0.175 56.246 56.400 0.035 0.000 1.156 40 E CB 0.783 30.496 29.700 0.022 0.000 1.117 40 E HN 0.722 nan 8.360 nan 0.000 0.523 41 I N -0.273 120.321 120.570 0.040 0.000 2.304 41 I HA 0.489 4.660 4.170 0.001 0.000 0.291 41 I C -2.727 173.412 176.117 0.036 0.000 1.018 41 I CA -2.525 58.794 61.300 0.032 0.000 1.260 41 I CB 0.538 38.553 38.000 0.027 0.000 1.390 41 I HN -0.308 nan 8.210 nan 0.000 0.475 42 P HA 0.150 nan 4.420 nan 0.000 0.266 42 P C -0.471 176.821 177.300 -0.013 0.000 1.193 42 P CA 0.436 63.521 63.100 -0.025 0.000 0.770 42 P CB 0.675 32.335 31.700 -0.066 0.000 0.836 43 T N 1.312 115.862 114.554 -0.007 0.000 2.762 43 T HA 0.496 4.846 4.350 0.001 0.000 0.301 43 T C -1.583 173.199 174.700 0.137 0.000 1.299 43 T CA -0.437 61.714 62.100 0.086 0.000 1.005 43 T CB 0.730 69.703 68.868 0.175 0.000 1.377 43 T HN 0.137 nan 8.240 nan 0.000 0.504 44 L N 1.944 123.269 121.223 0.170 0.000 2.313 44 L HA 0.918 5.259 4.340 0.001 0.000 0.283 44 L C -0.832 176.173 176.870 0.225 0.000 1.013 44 L CA -0.083 54.870 54.840 0.189 0.000 0.816 44 L CB 0.693 42.805 42.059 0.088 0.000 1.236 44 L HN 0.906 nan 8.230 nan 0.000 0.419 45 A N 4.765 127.762 122.820 0.295 0.000 2.590 45 A HA 0.504 4.825 4.320 0.001 0.000 0.296 45 A C -1.122 176.516 177.584 0.090 0.000 1.050 45 A CA -0.772 51.321 52.037 0.093 0.000 0.697 45 A CB 0.651 19.567 19.000 -0.140 0.000 1.277 45 A HN 0.502 nan 8.150 nan 0.000 0.411 46 I N 1.863 122.425 120.570 -0.013 0.000 2.996 46 I HA -0.009 4.162 4.170 0.001 0.000 0.285 46 I C 0.172 176.296 176.117 0.012 0.000 1.173 46 I CA 0.808 62.111 61.300 0.005 0.000 1.396 46 I CB -1.116 36.870 38.000 -0.024 0.000 1.470 46 I HN 0.603 nan 8.210 nan 0.000 0.586 47 D N 3.966 124.444 120.400 0.130 0.000 2.587 47 D HA 0.164 4.805 4.640 0.001 0.000 0.233 47 D C -0.123 176.261 176.300 0.139 0.000 1.213 47 D CA 0.205 54.306 54.000 0.169 0.000 0.827 47 D CB 0.269 41.307 40.800 0.396 0.000 1.006 47 D HN 0.525 nan 8.370 nan 0.000 0.490 48 S N -0.262 115.495 115.700 0.095 0.000 2.354 48 S HA 0.153 4.624 4.470 0.001 0.000 0.306 48 S C -1.504 173.139 174.600 0.071 0.000 0.900 48 S CA -0.709 57.548 58.200 0.094 0.000 0.921 48 S CB -0.066 63.213 63.200 0.131 0.000 1.209 48 S HN -0.135 nan 8.310 nan 0.000 0.433 49 V N 4.467 124.416 119.914 0.059 0.000 2.370 49 V HA 0.527 4.648 4.120 0.001 0.000 0.279 49 V C 0.347 176.472 176.094 0.051 0.000 1.029 49 V CA -0.581 61.748 62.300 0.047 0.000 0.870 49 V CB 1.443 33.290 31.823 0.040 0.000 0.984 49 V HN 0.826 nan 8.190 nan 0.000 0.451 50 E N 3.120 123.349 120.200 0.050 0.000 2.174 50 E HA 0.558 4.909 4.350 0.001 0.000 0.282 50 E C -1.252 175.369 176.600 0.035 0.000 0.992 50 E CA -0.354 56.075 56.400 0.049 0.000 0.803 50 E CB 1.745 31.480 29.700 0.058 0.000 1.090 50 E HN 0.553 nan 8.360 nan 0.000 0.396 51 V N 4.508 124.441 119.914 0.031 0.000 2.378 51 V HA 0.124 4.245 4.120 0.001 0.000 0.288 51 V C 0.832 176.936 176.094 0.017 0.000 1.016 51 V CA -0.484 61.830 62.300 0.023 0.000 0.840 51 V CB 1.412 33.250 31.823 0.025 0.000 0.994 51 V HN 0.830 nan 8.190 nan 0.000 0.431 52 E N 3.008 123.215 120.200 0.012 0.000 2.024 52 E HA 0.024 4.375 4.350 0.001 0.000 0.190 52 E C 0.008 176.609 176.600 0.002 0.000 0.974 52 E CA 1.261 57.664 56.400 0.006 0.000 0.810 52 E CB 0.449 30.149 29.700 0.001 0.000 0.775 52 E HN 0.797 nan 8.360 nan 0.000 0.453 53 T N 0.418 114.973 114.554 0.002 0.000 3.109 53 T HA 0.303 4.654 4.350 0.001 0.000 0.311 53 T C -1.031 173.674 174.700 0.009 0.000 1.011 53 T CA -0.925 61.176 62.100 0.002 0.000 1.026 53 T CB 1.344 70.207 68.868 -0.008 0.000 1.047 53 T HN 0.043 nan 8.240 nan 0.000 0.448 54 N N 1.488 120.195 118.700 0.012 0.000 2.664 54 N HA 0.281 5.021 4.740 0.001 0.000 0.257 54 N C 0.257 175.775 175.510 0.014 0.000 1.108 54 N CA -0.672 52.385 53.050 0.012 0.000 0.822 54 N CB 0.945 39.438 38.487 0.009 0.000 1.199 54 N HN 0.556 nan 8.380 nan 0.000 0.529 55 T N -0.342 114.226 114.554 0.023 0.000 3.235 55 T HA 0.108 4.458 4.350 0.001 0.000 0.251 55 T C 0.667 175.376 174.700 0.015 0.000 1.060 55 T CA -0.222 61.894 62.100 0.025 0.000 0.949 55 T CB -0.501 68.394 68.868 0.047 0.000 1.020 55 T HN 0.424 nan 8.240 nan 0.000 0.564 56 T N 1.364 115.918 114.554 -0.000 0.000 2.652 56 T HA 0.172 4.523 4.350 0.001 0.000 0.319 56 T C 1.876 176.561 174.700 -0.025 0.000 1.029 56 T CA -0.609 61.477 62.100 -0.023 0.000 0.990 56 T CB 0.564 69.400 68.868 -0.053 0.000 1.098 56 T HN 0.002 nan 8.240 nan 0.000 0.520 57 V N -0.354 119.534 119.914 -0.044 0.000 2.535 57 V HA 0.084 4.205 4.120 0.001 0.000 0.246 57 V C 1.239 177.313 176.094 -0.034 0.000 1.045 57 V CA 1.016 63.295 62.300 -0.035 0.000 1.058 57 V CB -0.995 30.800 31.823 -0.047 0.000 0.689 57 V HN 0.523 nan 8.190 nan 0.000 0.461 58 L N 0.471 121.642 121.223 -0.087 0.000 2.466 58 L HA 0.602 4.943 4.340 0.001 0.000 0.257 58 L C 0.359 177.212 176.870 -0.029 0.000 1.189 58 L CA -0.110 54.661 54.840 -0.115 0.000 0.813 58 L CB 0.252 42.085 42.059 -0.375 0.000 1.118 58 L HN 0.216 nan 8.230 nan 0.000 0.471 59 A N 0.349 123.204 122.820 0.058 0.000 2.282 59 A HA 0.263 4.583 4.320 0.001 0.000 0.319 59 A C 0.660 178.294 177.584 0.083 0.000 1.121 59 A CA -0.589 51.496 52.037 0.080 0.000 0.836 59 A CB 0.592 19.659 19.000 0.113 0.000 1.146 59 A HN 0.864 nan 8.150 nan 0.000 0.494 60 D N 1.065 121.501 120.400 0.060 0.000 2.355 60 D HA -0.269 4.371 4.640 0.001 0.000 0.192 60 D C 1.823 178.177 176.300 0.090 0.000 1.014 60 D CA 2.217 56.251 54.000 0.057 0.000 0.862 60 D CB -0.251 40.577 40.800 0.046 0.000 0.986 60 D HN 0.854 nan 8.370 nan 0.000 0.456 61 E N 0.662 120.924 120.200 0.102 0.000 2.153 61 E HA -0.191 4.160 4.350 0.001 0.000 0.194 61 E C 2.389 179.112 176.600 0.206 0.000 0.988 61 E CA 0.622 57.093 56.400 0.119 0.000 0.811 61 E CB -1.009 28.735 29.700 0.073 0.000 0.746 61 E HN 0.513 nan 8.360 nan 0.000 0.466 62 F N 1.545 121.506 119.950 0.020 0.000 2.102 62 F HA -0.192 4.335 4.527 0.000 0.000 0.298 62 F C 2.322 178.164 175.800 0.071 0.000 1.105 62 F CA 0.947 58.962 58.000 0.024 0.000 1.239 62 F CB 0.000 39.001 39.000 0.000 0.000 0.991 62 F HN -0.107 nan 8.300 nan 0.000 0.474 63 I N 0.760 121.457 120.570 0.212 0.000 2.058 63 I HA -0.380 3.791 4.170 0.001 0.000 0.235 63 I C 2.844 179.045 176.117 0.140 0.000 1.053 63 I CA 1.341 62.678 61.300 0.062 0.000 1.313 63 I CB -1.120 36.877 38.000 -0.005 0.000 1.039 63 I HN 0.282 nan 8.210 nan 0.000 0.396 64 A N 0.482 123.376 122.820 0.124 0.000 1.899 64 A HA -0.454 3.867 4.320 0.001 0.000 0.230 64 A C 2.140 179.803 177.584 0.132 0.000 1.593 64 A CA 3.009 55.111 52.037 0.109 0.000 0.728 64 A CB -1.738 17.329 19.000 0.112 0.000 0.848 64 A HN 0.694 nan 8.150 nan 0.000 0.490 65 H N 0.167 119.296 119.070 0.097 0.000 2.357 65 H HA -0.186 4.370 4.556 0.000 0.000 0.296 65 H C 2.220 177.595 175.328 0.078 0.000 1.108 65 H CA 2.523 58.627 56.048 0.093 0.000 1.273 65 H CB -0.077 29.750 29.762 0.108 0.000 1.367 65 H HN 0.636 nan 8.280 nan 0.000 0.498 66 R N -0.280 120.284 120.500 0.108 0.000 2.090 66 R HA -0.017 4.324 4.340 0.001 0.000 0.228 66 R C 2.497 178.765 176.300 -0.054 0.000 1.110 66 R CA 1.384 57.492 56.100 0.014 0.000 0.973 66 R CB -0.325 30.032 30.300 0.096 0.000 0.869 66 R HN 0.315 nan 8.270 nan 0.000 0.440 67 L N 0.814 122.020 121.223 -0.029 0.000 2.083 67 L HA -0.026 4.315 4.340 0.001 0.000 0.209 67 L C 2.662 179.478 176.870 -0.090 0.000 1.083 67 L CA 1.542 56.356 54.840 -0.042 0.000 0.752 67 L CB -0.913 41.135 42.059 -0.018 0.000 0.899 67 L HN 0.302 nan 8.230 nan 0.000 0.433 68 G N 0.144 108.870 108.800 -0.122 0.000 2.462 68 G HA2 -0.204 3.757 3.960 0.001 0.000 0.220 68 G HA3 -0.204 3.757 3.960 0.001 0.000 0.220 68 G C 1.400 176.123 174.900 -0.294 0.000 1.121 68 G CA 0.538 45.512 45.100 -0.211 0.000 0.758 68 G HN 0.179 nan 8.290 nan 0.000 0.559 69 L N 0.079 121.145 121.223 -0.262 0.000 2.558 69 L HA 0.412 4.753 4.340 0.001 0.000 0.225 69 L C 1.225 178.006 176.870 -0.149 0.000 1.128 69 L CA -0.570 54.123 54.840 -0.245 0.000 0.868 69 L CB -0.370 41.549 42.059 -0.233 0.000 1.006 69 L HN 0.122 nan 8.230 nan 0.000 0.454 70 I N 2.878 123.381 120.570 -0.112 0.000 2.618 70 I HA 0.035 4.206 4.170 0.001 0.000 0.284 70 I C -1.657 174.428 176.117 -0.053 0.000 1.146 70 I CA -1.207 60.057 61.300 -0.060 0.000 1.425 70 I CB 0.785 38.760 38.000 -0.041 0.000 1.383 70 I HN 0.023 nan 8.210 nan 0.000 0.562 71 P HA 0.258 nan 4.420 nan 0.000 0.280 71 P C -1.333 175.974 177.300 0.011 0.000 1.244 71 P CA -0.142 62.952 63.100 -0.010 0.000 0.784 71 P CB 0.990 32.690 31.700 0.000 0.000 0.913 72 L N 1.549 122.786 121.223 0.024 0.000 2.401 72 L HA 0.396 4.737 4.340 0.001 0.000 0.266 72 L C 0.501 177.405 176.870 0.057 0.000 0.991 72 L CA -1.242 53.627 54.840 0.049 0.000 0.818 72 L CB 2.097 44.186 42.059 0.049 0.000 1.321 72 L HN 0.313 nan 8.230 nan 0.000 0.413 73 Q N 0.622 120.466 119.800 0.072 0.000 2.428 73 Q HA 0.114 4.455 4.340 0.001 0.000 0.276 73 Q C -0.081 175.943 176.000 0.040 0.000 1.059 73 Q CA 0.753 56.580 55.803 0.039 0.000 0.923 73 Q CB 0.843 29.584 28.738 0.006 0.000 1.283 73 Q HN 0.616 nan 8.270 nan 0.000 0.447 74 S N 2.442 118.153 115.700 0.018 0.000 3.101 74 S HA 0.081 4.552 4.470 0.001 0.000 0.252 74 S C 0.398 174.995 174.600 -0.005 0.000 0.920 74 S CA -0.175 58.033 58.200 0.014 0.000 1.158 74 S CB -0.077 63.140 63.200 0.029 0.000 1.125 74 S HN 0.809 nan 8.310 nan 0.000 0.608 75 M N 2.280 121.871 119.600 -0.016 0.000 2.126 75 M HA -0.076 4.405 4.480 0.001 0.000 0.259 75 M C 0.572 176.858 176.300 -0.024 0.000 1.073 75 M CA 1.977 57.263 55.300 -0.023 0.000 1.103 75 M CB -0.110 32.469 32.600 -0.035 0.000 1.284 75 M HN -0.003 nan 8.290 nan 0.000 0.420 76 D N 0.740 121.125 120.400 -0.025 0.000 2.346 76 D HA 0.004 4.644 4.640 0.001 0.000 0.248 76 D C 1.608 177.891 176.300 -0.028 0.000 1.173 76 D CA 0.150 54.136 54.000 -0.024 0.000 0.878 76 D CB -0.200 40.588 40.800 -0.019 0.000 0.919 76 D HN 0.363 nan 8.370 nan 0.000 0.513 77 I N 0.993 121.543 120.570 -0.033 0.000 2.208 77 I HA -0.240 3.930 4.170 0.001 0.000 0.245 77 I C 1.956 178.023 176.117 -0.083 0.000 1.097 77 I CA 1.284 62.551 61.300 -0.054 0.000 1.363 77 I CB -0.444 37.525 38.000 -0.052 0.000 1.051 77 I HN 0.084 nan 8.210 nan 0.000 0.413 78 E N 0.204 120.364 120.200 -0.066 0.000 2.396 78 E HA -0.216 4.135 4.350 0.001 0.000 0.200 78 E C 1.224 177.787 176.600 -0.061 0.000 1.023 78 E CA 0.529 56.889 56.400 -0.067 0.000 0.857 78 E CB -0.044 29.631 29.700 -0.042 0.000 0.775 78 E HN 0.619 nan 8.360 nan 0.000 0.525 79 Q N 0.533 120.302 119.800 -0.052 0.000 2.263 79 Q HA 0.229 4.569 4.340 0.001 0.000 0.337 79 Q C -0.558 175.417 176.000 -0.042 0.000 0.906 79 Q CA -0.296 55.483 55.803 -0.039 0.000 1.124 79 Q CB 0.351 29.076 28.738 -0.022 0.000 1.255 79 Q HN 0.017 nan 8.270 nan 0.000 0.435 80 L N -0.524 120.656 121.223 -0.072 0.000 2.333 80 L HA 0.628 4.969 4.340 0.001 0.000 0.263 80 L C -1.160 175.642 176.870 -0.114 0.000 1.014 80 L CA -0.696 54.099 54.840 -0.075 0.000 0.820 80 L CB 2.396 44.403 42.059 -0.086 0.000 1.352 80 L HN 0.256 nan 8.230 nan 0.000 0.421 81 E N 0.598 120.746 120.200 -0.086 0.000 2.232 81 E HA 0.355 4.706 4.350 0.001 0.000 0.264 81 E C -1.537 174.995 176.600 -0.113 0.000 0.973 81 E CA -0.728 55.623 56.400 -0.081 0.000 0.849 81 E CB 1.201 30.900 29.700 -0.001 0.000 1.198 81 E HN 0.580 nan 8.360 nan 0.000 0.407 82 Y N 1.006 121.271 120.300 -0.058 0.000 2.335 82 Y HA 0.041 4.591 4.550 0.000 0.000 0.331 82 Y C 1.417 177.280 175.900 -0.061 0.000 1.094 82 Y CA 0.049 58.102 58.100 -0.078 0.000 1.253 82 Y CB 1.470 39.867 38.460 -0.105 0.000 1.203 82 Y HN 0.542 nan 8.280 nan 0.000 0.508 83 S N 2.422 118.196 115.700 0.122 0.000 2.419 83 S HA -0.213 4.257 4.470 0.001 0.000 0.233 83 S C 1.912 176.529 174.600 0.028 0.000 1.016 83 S CA 1.417 59.661 58.200 0.073 0.000 0.974 83 S CB -0.223 63.032 63.200 0.092 0.000 0.786 83 S HN 0.707 nan 8.310 nan 0.000 0.492 84 R N 1.157 121.669 120.500 0.020 0.000 2.237 84 R HA 0.042 4.383 4.340 0.001 0.000 0.219 84 R C 0.724 176.968 176.300 -0.093 0.000 1.080 84 R CA 1.379 57.453 56.100 -0.043 0.000 0.995 84 R CB -0.315 29.940 30.300 -0.074 0.000 0.875 84 R HN 0.192 nan 8.270 nan 0.000 0.462 85 D N 0.315 120.676 120.400 -0.066 0.000 2.338 85 D HA 0.041 4.681 4.640 0.001 0.000 0.208 85 D C 0.328 176.481 176.300 -0.244 0.000 0.997 85 D CA 0.041 53.955 54.000 -0.144 0.000 0.880 85 D CB -0.044 40.736 40.800 -0.033 0.000 0.980 85 D HN 0.133 nan 8.370 nan 0.000 0.509 86 C N 0.316 119.546 119.300 -0.116 0.000 2.689 86 C HA 0.062 4.522 4.460 0.001 0.000 0.409 86 C C 1.266 176.178 174.990 -0.131 0.000 1.293 86 C CA -0.293 58.692 59.018 -0.056 0.000 2.136 86 C CB -0.678 27.084 27.740 0.038 0.000 2.719 86 C HN 0.176 nan 8.230 nan 0.000 0.644 87 F N 2.730 122.695 119.950 0.025 0.000 2.731 87 F HA 0.167 4.693 4.527 -0.001 0.000 0.304 87 F C 1.683 177.493 175.800 0.017 0.000 1.133 87 F CA -0.357 57.654 58.000 0.018 0.000 1.380 87 F CB -0.867 38.141 39.000 0.014 0.000 1.079 87 F HN 0.702 nan 8.300 nan 0.000 0.550 88 C N -0.504 118.889 119.300 0.154 0.000 2.553 88 C HA 0.386 4.847 4.460 0.001 0.000 0.345 88 C C 0.609 175.636 174.990 0.063 0.000 1.369 88 C CA -1.101 57.980 59.018 0.104 0.000 2.447 88 C CB 0.501 28.294 27.740 0.087 0.000 2.358 88 C HN 0.550 nan 8.230 nan 0.000 0.676 89 E N 0.800 121.023 120.200 0.038 0.000 2.277 89 E HA 0.205 4.556 4.350 0.001 0.000 0.274 89 E C 0.313 176.900 176.600 -0.022 0.000 1.022 89 E CA -0.077 56.328 56.400 0.008 0.000 0.853 89 E CB 0.734 30.436 29.700 0.003 0.000 1.086 89 E HN 0.838 nan 8.360 nan 0.000 0.397 90 D N 0.997 121.366 120.400 -0.052 0.000 3.945 90 D HA -0.300 4.341 4.640 0.001 0.000 0.166 90 D C 0.060 176.335 176.300 -0.042 0.000 0.775 90 D CA 2.343 56.276 54.000 -0.112 0.000 0.954 90 D CB -0.912 39.718 40.800 -0.283 0.000 0.433 90 D HN 0.782 nan 8.370 nan 0.000 0.385 91 H N -0.379 118.712 119.070 0.035 0.000 2.645 91 H HA 0.639 5.198 4.556 0.006 0.000 0.308 91 H C 0.694 176.043 175.328 0.035 0.000 1.495 91 H CA -0.279 55.790 56.048 0.036 0.000 1.518 91 H CB 1.026 30.810 29.762 0.036 0.000 1.752 91 H HN 0.810 nan 8.280 nan 0.000 0.797 92 C N -1.452 117.989 119.300 0.234 0.000 3.197 92 C HA 0.124 4.585 4.460 0.001 0.000 0.343 92 C C -0.125 174.908 174.990 0.072 0.000 1.291 92 C CA -0.685 58.410 59.018 0.127 0.000 1.191 92 C CB 0.684 28.484 27.740 0.100 0.000 1.444 92 C HN 0.883 nan 8.230 nan 0.000 0.468 93 D N 0.093 120.521 120.400 0.047 0.000 2.363 93 D HA 0.031 4.671 4.640 0.001 0.000 0.220 93 D C 1.625 177.939 176.300 0.023 0.000 0.994 93 D CA 0.698 54.711 54.000 0.021 0.000 0.890 93 D CB 0.155 40.966 40.800 0.018 0.000 0.906 93 D HN 0.626 nan 8.370 nan 0.000 0.530 94 K N -0.218 120.205 120.400 0.037 0.000 2.314 94 K HA 0.027 4.348 4.320 0.001 0.000 0.198 94 K C 0.990 177.605 176.600 0.025 0.000 1.045 94 K CA 0.806 57.114 56.287 0.034 0.000 0.988 94 K CB 0.317 32.848 32.500 0.053 0.000 0.783 94 K HN 0.391 nan 8.250 nan 0.000 0.484 95 C N -1.593 117.727 119.300 0.032 0.000 3.785 95 C HA 0.398 4.859 4.460 0.001 0.000 0.312 95 C C 0.504 175.506 174.990 0.020 0.000 1.566 95 C CA -0.517 58.513 59.018 0.020 0.000 1.837 95 C CB -0.621 27.144 27.740 0.041 0.000 2.826 95 C HN 0.179 nan 8.230 nan 0.000 0.667 96 S N -0.124 115.584 115.700 0.015 0.000 2.806 96 S HA 0.889 5.360 4.470 0.001 0.000 0.306 96 S C -1.432 173.145 174.600 -0.038 0.000 1.167 96 S CA -0.484 57.708 58.200 -0.014 0.000 0.847 96 S CB 1.892 65.054 63.200 -0.064 0.000 1.216 96 S HN 0.640 nan 8.310 nan 0.000 0.532 97 V N 1.140 121.017 119.914 -0.062 0.000 2.671 97 V HA 0.409 4.529 4.120 0.001 0.000 0.292 97 V C -1.052 174.992 176.094 -0.082 0.000 1.115 97 V CA -0.584 61.683 62.300 -0.055 0.000 0.918 97 V CB 1.636 33.447 31.823 -0.020 0.000 1.036 97 V HN 0.874 nan 8.190 nan 0.000 0.445 98 V N 6.417 126.269 119.914 -0.102 0.000 2.539 98 V HA 0.609 4.730 4.120 0.001 0.000 0.292 98 V C -0.049 176.003 176.094 -0.070 0.000 1.045 98 V CA -0.354 61.883 62.300 -0.105 0.000 0.945 98 V CB 1.671 33.416 31.823 -0.129 0.000 0.993 98 V HN 0.666 nan 8.190 nan 0.000 0.464 99 L N 2.674 123.864 121.223 -0.055 0.000 2.327 99 L HA 0.808 5.148 4.340 0.001 0.000 0.258 99 L C -0.501 176.353 176.870 -0.027 0.000 1.024 99 L CA -0.620 54.194 54.840 -0.043 0.000 0.825 99 L CB 2.358 44.393 42.059 -0.040 0.000 1.386 99 L HN 0.443 nan 8.230 nan 0.000 0.417 100 T N 1.825 116.366 114.554 -0.022 0.000 2.886 100 T HA 0.652 5.002 4.350 0.001 0.000 0.292 100 T C -1.179 173.519 174.700 -0.004 0.000 1.012 100 T CA -0.368 61.726 62.100 -0.011 0.000 0.982 100 T CB 2.371 71.233 68.868 -0.010 0.000 1.018 100 T HN 0.366 nan 8.240 nan 0.000 0.451 101 L N 3.085 124.310 121.223 0.003 0.000 2.376 101 L HA 0.564 4.904 4.340 0.001 0.000 0.275 101 L C -1.017 175.862 176.870 0.015 0.000 0.987 101 L CA -0.118 54.728 54.840 0.010 0.000 0.828 101 L CB 1.687 43.752 42.059 0.009 0.000 1.249 101 L HN 0.608 nan 8.230 nan 0.000 0.409 102 Q N 4.076 123.890 119.800 0.024 0.000 2.274 102 Q HA 0.871 5.211 4.340 0.001 0.000 0.268 102 Q C -1.460 174.574 176.000 0.057 0.000 1.015 102 Q CA -0.743 55.080 55.803 0.033 0.000 0.775 102 Q CB 2.390 31.143 28.738 0.026 0.000 1.256 102 Q HN 0.762 nan 8.270 nan 0.000 0.442 103 A N 2.562 125.431 122.820 0.083 0.000 2.555 103 A HA 0.739 5.060 4.320 0.001 0.000 0.297 103 A C -2.162 175.535 177.584 0.189 0.000 1.060 103 A CA -0.514 51.590 52.037 0.111 0.000 0.710 103 A CB 1.154 20.195 19.000 0.068 0.000 1.282 103 A HN 0.593 nan 8.150 nan 0.000 0.399 104 F N 1.780 121.729 119.950 -0.001 0.000 2.574 104 F HA 0.672 5.200 4.527 0.002 0.000 0.313 104 F C 0.428 176.226 175.800 -0.003 0.000 1.130 104 F CA -0.295 57.703 58.000 -0.004 0.000 0.936 104 F CB 1.638 40.636 39.000 -0.002 0.000 1.219 104 F HN 0.960 nan 8.300 nan 0.000 0.445 105 G N 4.069 112.620 108.800 -0.415 0.000 2.299 105 G HA2 0.266 4.226 3.960 0.001 0.000 0.256 105 G HA3 0.266 4.226 3.960 0.001 0.000 0.256 105 G C -0.019 174.393 174.900 -0.814 0.000 1.259 105 G CA 0.107 44.937 45.100 -0.451 0.000 0.943 105 G HN 0.896 nan 8.290 nan 0.000 0.479 106 E N 1.564 121.483 120.200 -0.468 0.000 2.184 106 E HA 0.108 4.459 4.350 0.001 0.000 0.194 106 E C 2.280 178.745 176.600 -0.224 0.000 0.978 106 E CA 0.545 56.718 56.400 -0.377 0.000 0.998 106 E CB 0.012 29.605 29.700 -0.179 0.000 1.240 106 E HN 0.599 nan 8.360 nan 0.000 0.492 107 S N 0.439 116.055 115.700 -0.140 0.000 3.107 107 S HA -0.111 4.360 4.470 0.001 0.000 0.261 107 S C 1.028 175.576 174.600 -0.086 0.000 1.484 107 S CA 0.532 58.679 58.200 -0.089 0.000 1.051 107 S CB -0.062 63.100 63.200 -0.063 0.000 0.874 107 S HN 0.291 nan 8.310 nan 0.000 0.522 108 E N 0.139 120.304 120.200 -0.058 0.000 2.330 108 E HA 0.080 4.431 4.350 0.001 0.000 0.200 108 E C 1.177 177.751 176.600 -0.043 0.000 0.922 108 E CA 0.779 57.151 56.400 -0.047 0.000 0.935 108 E CB -0.045 29.635 29.700 -0.033 0.000 0.917 108 E HN 0.754 nan 8.360 nan 0.000 0.491 109 S N 1.363 117.040 115.700 -0.038 0.000 3.456 109 S HA 0.123 4.594 4.470 0.001 0.000 0.229 109 S C 0.031 174.613 174.600 -0.031 0.000 1.416 109 S CA -0.151 58.031 58.200 -0.030 0.000 1.197 109 S CB -0.522 62.666 63.200 -0.020 0.000 1.201 109 S HN -0.025 nan 8.310 nan 0.000 0.479 110 T N 2.373 116.902 114.554 -0.041 0.000 2.109 110 T HA -0.149 4.201 4.350 0.001 0.000 0.561 110 T C 0.117 174.793 174.700 -0.039 0.000 0.876 110 T CA 1.009 63.083 62.100 -0.043 0.000 2.982 110 T CB -1.327 67.520 68.868 -0.034 0.000 1.780 110 T HN 0.810 nan 8.240 nan 0.000 0.436 111 T N 5.502 120.025 114.554 -0.052 0.000 2.817 111 T HA 0.406 4.756 4.350 0.001 0.000 0.293 111 T C 0.653 175.329 174.700 -0.039 0.000 0.964 111 T CA -0.824 61.255 62.100 -0.036 0.000 1.085 111 T CB 1.066 69.901 68.868 -0.054 0.000 0.921 111 T HN 0.573 nan 8.240 nan 0.000 0.502 112 N N 0.738 119.433 118.700 -0.007 0.000 2.458 112 N HA 0.618 5.359 4.740 0.001 0.000 0.271 112 N C -1.191 174.299 175.510 -0.034 0.000 1.210 112 N CA -0.899 52.099 53.050 -0.086 0.000 0.978 112 N CB 1.139 39.534 38.487 -0.153 0.000 1.206 112 N HN 0.275 nan 8.380 nan 0.000 0.536 113 V N 2.126 121.947 119.914 -0.155 0.000 2.488 113 V HA 0.316 4.437 4.120 0.001 0.000 0.293 113 V C -1.319 174.733 176.094 -0.070 0.000 1.027 113 V CA -0.640 61.644 62.300 -0.027 0.000 0.862 113 V CB 0.333 32.127 31.823 -0.050 0.000 1.008 113 V HN 0.569 nan 8.190 nan 0.000 0.428 114 Y N 1.652 121.944 120.300 -0.014 0.000 2.596 114 Y HA 0.381 4.932 4.550 0.001 0.000 0.326 114 Y C 1.815 177.708 175.900 -0.011 0.000 1.167 114 Y CA -0.045 58.048 58.100 -0.012 0.000 1.246 114 Y CB 1.652 40.107 38.460 -0.008 0.000 1.347 114 Y HN 0.595 nan 8.280 nan 0.000 0.515 115 S N -0.026 115.780 115.700 0.177 0.000 2.428 115 S HA -0.165 4.305 4.470 0.001 0.000 0.230 115 S C 1.838 176.485 174.600 0.078 0.000 1.014 115 S CA 1.260 59.512 58.200 0.087 0.000 0.957 115 S CB -0.332 62.905 63.200 0.063 0.000 0.784 115 S HN 0.734 nan 8.310 nan 0.000 0.499 116 K N 1.186 121.643 120.400 0.095 0.000 2.228 116 K HA -0.202 4.118 4.320 0.001 0.000 0.205 116 K C 0.288 176.904 176.600 0.028 0.000 1.045 116 K CA 1.911 58.217 56.287 0.031 0.000 0.931 116 K CB -0.396 32.078 32.500 -0.043 0.000 0.727 116 K HN 0.412 nan 8.250 nan 0.000 0.458 117 D N 0.523 120.957 120.400 0.057 0.000 2.339 117 D HA 0.068 4.709 4.640 0.001 0.000 0.217 117 D C 0.398 176.711 176.300 0.022 0.000 1.050 117 D CA 0.093 54.117 54.000 0.040 0.000 0.856 117 D CB 0.035 40.873 40.800 0.062 0.000 0.922 117 D HN 0.160 nan 8.370 nan 0.000 0.518 118 L N 0.451 121.684 121.223 0.017 0.000 2.483 118 L HA 0.120 4.461 4.340 0.001 0.000 0.275 118 L C 0.184 177.041 176.870 -0.020 0.000 1.220 118 L CA 0.045 54.884 54.840 -0.002 0.000 0.833 118 L CB 0.877 42.932 42.059 -0.007 0.000 1.102 118 L HN -0.207 nan 8.230 nan 0.000 0.490 119 V N 4.146 124.042 119.914 -0.030 0.000 2.482 119 V HA 0.311 4.431 4.120 0.001 0.000 0.295 119 V C -0.044 176.012 176.094 -0.063 0.000 1.026 119 V CA -0.689 61.585 62.300 -0.043 0.000 0.856 119 V CB 1.794 33.603 31.823 -0.024 0.000 1.001 119 V HN 0.372 nan 8.190 nan 0.000 0.424 120 I N 6.031 126.541 120.570 -0.100 0.000 2.556 120 I HA 0.119 4.290 4.170 0.001 0.000 0.284 120 I C 1.000 177.072 176.117 -0.074 0.000 1.114 120 I CA 0.811 62.044 61.300 -0.112 0.000 1.418 120 I CB 1.258 39.149 38.000 -0.181 0.000 1.394 120 I HN 0.341 nan 8.210 nan 0.000 0.552 121 V N 4.663 124.540 119.914 -0.061 0.000 3.013 121 V HA -0.000 4.120 4.120 0.001 0.000 0.238 121 V C 1.233 177.305 176.094 -0.036 0.000 1.161 121 V CA 0.705 62.980 62.300 -0.042 0.000 1.170 121 V CB 0.754 32.557 31.823 -0.032 0.000 0.917 121 V HN 0.895 nan 8.190 nan 0.000 0.478 122 S N 0.934 116.609 115.700 -0.043 0.000 2.600 122 S HA 0.100 4.570 4.470 0.001 0.000 0.265 122 S C 0.102 174.689 174.600 -0.020 0.000 1.325 122 S CA -0.138 58.045 58.200 -0.029 0.000 1.002 122 S CB 0.219 63.398 63.200 -0.036 0.000 0.921 122 S HN 0.505 nan 8.310 nan 0.000 0.554 123 N N 1.564 120.259 118.700 -0.008 0.000 2.423 123 N HA 0.050 4.791 4.740 0.001 0.000 0.275 123 N C 0.986 176.497 175.510 0.002 0.000 1.283 123 N CA -0.094 52.956 53.050 -0.000 0.000 0.932 123 N CB -0.149 38.342 38.487 0.006 0.000 1.185 123 N HN 0.671 nan 8.380 nan 0.000 0.483 124 L N 3.431 124.657 121.223 0.005 0.000 2.265 124 L HA -0.095 4.246 4.340 0.001 0.000 0.215 124 L C 0.792 177.674 176.870 0.020 0.000 1.117 124 L CA 0.534 55.384 54.840 0.017 0.000 0.782 124 L CB -0.348 41.735 42.059 0.040 0.000 0.914 124 L HN 0.823 nan 8.230 nan 0.000 0.441 125 M N -0.807 118.802 119.600 0.016 0.000 2.879 125 M HA -0.171 4.310 4.480 0.001 0.000 0.210 125 M C 0.930 177.240 176.300 0.016 0.000 0.550 125 M CA 0.790 56.098 55.300 0.014 0.000 0.732 125 M CB -2.630 29.978 32.600 0.013 0.000 2.662 125 M HN 0.483 nan 8.290 nan 0.000 0.516 126 G N 1.633 110.447 108.800 0.022 0.000 2.341 126 G HA2 -0.301 3.660 3.960 0.001 0.000 0.292 126 G HA3 -0.301 3.660 3.960 0.001 0.000 0.292 126 G C 0.163 175.074 174.900 0.020 0.000 1.021 126 G CA 1.101 46.216 45.100 0.023 0.000 0.905 126 G HN 0.827 nan 8.290 nan 0.000 0.508 127 R N -1.613 118.903 120.500 0.026 0.000 2.873 127 R HA 0.652 4.993 4.340 0.001 0.000 0.264 127 R C -0.452 175.862 176.300 0.022 0.000 1.026 127 R CA -1.272 54.837 56.100 0.015 0.000 1.002 127 R CB 0.816 31.121 30.300 0.009 0.000 1.174 127 R HN 0.022 nan 8.270 nan 0.000 0.488 128 N N 0.774 119.469 118.700 -0.007 0.000 2.411 128 N HA 0.374 5.115 4.740 0.001 0.000 0.259 128 N C -1.357 174.155 175.510 0.003 0.000 1.103 128 N CA -0.141 52.886 53.050 -0.038 0.000 0.954 128 N CB 0.353 38.792 38.487 -0.081 0.000 1.085 128 N HN 0.575 nan 8.380 nan 0.000 0.485 129 I N 0.615 121.235 120.570 0.083 0.000 2.721 129 I HA 0.306 4.476 4.170 0.001 0.000 0.292 129 I C -0.309 175.962 176.117 0.256 0.000 1.674 129 I CA -0.016 61.357 61.300 0.122 0.000 0.993 129 I CB 1.301 39.339 38.000 0.064 0.000 1.448 129 I HN 0.564 nan 8.210 nan 0.000 0.500 130 G N 5.160 114.061 108.800 0.167 0.000 2.367 130 G HA2 -0.211 3.750 3.960 0.001 0.000 0.295 130 G HA3 -0.211 3.750 3.960 0.001 0.000 0.295 130 G C -0.416 174.553 174.900 0.115 0.000 1.019 130 G CA 0.421 45.590 45.100 0.116 0.000 1.224 130 G HN 0.831 nan 8.290 nan 0.000 0.510 131 H N 0.455 119.525 119.070 0.000 0.000 2.970 131 H HA 0.227 4.783 4.556 0.001 0.000 0.315 131 H C -2.389 172.940 175.328 0.001 0.000 0.992 131 H CA -1.927 54.121 56.048 -0.001 0.000 1.363 131 H CB 2.086 31.847 29.762 -0.002 0.000 1.532 131 H HN 0.174 nan 8.280 nan 0.000 0.514 132 P HA -0.118 nan 4.420 nan 0.000 0.259 132 P C 0.260 177.602 177.300 0.071 0.000 1.155 132 P CA 0.762 63.897 63.100 0.058 0.000 0.759 132 P CB 0.517 32.239 31.700 0.037 0.000 0.753 133 I N 4.277 124.879 120.570 0.052 0.000 2.581 133 I HA 0.225 4.396 4.170 0.001 0.000 0.288 133 I C 0.555 176.692 176.117 0.032 0.000 1.047 133 I CA -0.001 61.322 61.300 0.040 0.000 1.374 133 I CB 0.399 38.415 38.000 0.027 0.000 1.423 133 I HN 0.152 nan 8.210 nan 0.000 0.549 134 I N 4.888 125.473 120.570 0.025 0.000 2.548 134 I HA 0.192 4.363 4.170 0.001 0.000 0.287 134 I C -0.144 175.981 176.117 0.012 0.000 1.103 134 I CA -0.397 60.915 61.300 0.020 0.000 1.049 134 I CB 1.722 39.730 38.000 0.013 0.000 1.232 134 I HN 0.669 nan 8.210 nan 0.000 0.429 135 Q N 2.060 121.869 119.800 0.014 0.000 2.127 135 Q HA 0.223 4.564 4.340 0.001 0.000 0.222 135 Q C 0.283 176.290 176.000 0.011 0.000 0.794 135 Q CA -0.516 55.293 55.803 0.011 0.000 1.010 135 Q CB 1.337 30.083 28.738 0.013 0.000 1.170 135 Q HN 0.561 nan 8.270 nan 0.000 0.479 136 D N 2.070 122.477 120.400 0.013 0.000 2.341 136 D HA -0.107 4.534 4.640 0.001 0.000 0.235 136 D C 0.701 177.001 176.300 0.001 0.000 1.265 136 D CA 0.675 54.683 54.000 0.013 0.000 0.888 136 D CB 0.994 41.800 40.800 0.010 0.000 1.192 136 D HN 0.142 nan 8.370 nan 0.000 0.462 137 K N 1.027 121.426 120.400 -0.001 0.000 2.157 137 K HA -0.062 4.259 4.320 0.001 0.000 0.207 137 K C 1.635 178.223 176.600 -0.020 0.000 1.030 137 K CA 0.538 56.821 56.287 -0.006 0.000 0.965 137 K CB -0.423 32.077 32.500 -0.000 0.000 0.877 137 K HN 0.417 nan 8.250 nan 0.000 0.460 138 E N 0.187 120.373 120.200 -0.024 0.000 2.333 138 E HA -0.082 4.268 4.350 0.001 0.000 0.200 138 E C 1.012 177.565 176.600 -0.079 0.000 1.010 138 E CA 1.040 57.413 56.400 -0.044 0.000 0.841 138 E CB -0.261 29.415 29.700 -0.040 0.000 0.757 138 E HN 0.749 nan 8.360 nan 0.000 0.508 139 G N 0.446 109.200 108.800 -0.077 0.000 2.201 139 G HA2 -0.196 3.764 3.960 0.001 0.000 0.212 139 G HA3 -0.196 3.764 3.960 0.001 0.000 0.212 139 G C -0.282 174.532 174.900 -0.144 0.000 0.994 139 G CA -0.119 44.922 45.100 -0.098 0.000 0.644 139 G HN 0.241 nan 8.290 nan 0.000 0.508 140 N N 0.662 119.235 118.700 -0.211 0.000 2.417 140 N HA 0.561 5.302 4.740 0.001 0.000 0.300 140 N C 0.005 175.526 175.510 0.019 0.000 1.102 140 N CA 0.098 52.990 53.050 -0.263 0.000 0.886 140 N CB 1.973 39.827 38.487 -1.055 0.000 1.203 140 N HN 0.396 nan 8.380 nan 0.000 0.496 141 G N 0.569 109.427 108.800 0.097 0.000 2.428 141 G HA2 0.467 4.428 3.960 0.001 0.000 0.320 141 G HA3 0.467 4.428 3.960 0.001 0.000 0.320 141 G C 0.193 175.178 174.900 0.142 0.000 1.098 141 G CA -0.327 44.839 45.100 0.109 0.000 0.984 141 G HN 0.437 nan 8.290 nan 0.000 0.444 142 V N 1.048 121.038 119.914 0.126 0.000 3.670 142 V HA -0.221 3.900 4.120 0.001 0.000 0.524 142 V C -0.185 175.954 176.094 0.074 0.000 0.682 142 V CA 0.336 62.683 62.300 0.078 0.000 2.081 142 V CB -0.137 31.710 31.823 0.039 0.000 2.492 142 V HN 1.140 nan 8.190 nan 0.000 0.515 143 L N 5.746 126.944 121.223 -0.042 0.000 2.283 143 L HA 0.481 4.822 4.340 0.001 0.000 0.281 143 L C 0.691 177.467 176.870 -0.156 0.000 1.033 143 L CA 0.014 54.716 54.840 -0.229 0.000 0.848 143 L CB 0.526 42.422 42.059 -0.271 0.000 1.226 143 L HN 0.565 nan 8.230 nan 0.000 0.429 144 I N 2.841 123.333 120.570 -0.130 0.000 2.099 144 I HA -0.142 4.028 4.170 0.001 0.000 0.239 144 I C 1.100 177.132 176.117 -0.141 0.000 1.066 144 I CA 1.259 62.501 61.300 -0.096 0.000 1.324 144 I CB -0.443 37.521 38.000 -0.060 0.000 1.037 144 I HN 0.818 nan 8.210 nan 0.000 0.401 145 C N -0.560 118.638 119.300 -0.170 0.000 3.259 145 C HA 0.452 4.913 4.460 0.001 0.000 0.344 145 C C -1.333 173.556 174.990 -0.169 0.000 1.401 145 C CA -1.011 57.899 59.018 -0.180 0.000 1.219 145 C CB 1.320 28.956 27.740 -0.173 0.000 1.521 145 C HN 0.332 nan 8.230 nan 0.000 0.455 146 K N 1.393 121.705 120.400 -0.147 0.000 2.328 146 K HA 0.861 5.182 4.320 0.001 0.000 0.246 146 K C -1.279 175.268 176.600 -0.089 0.000 0.955 146 K CA -0.520 55.695 56.287 -0.120 0.000 0.817 146 K CB 1.836 34.269 32.500 -0.112 0.000 1.208 146 K HN 0.631 nan 8.250 nan 0.000 0.432 147 L N 0.966 122.145 121.223 -0.075 0.000 2.350 147 L HA 0.572 4.912 4.340 0.001 0.000 0.260 147 L C 0.268 177.097 176.870 -0.068 0.000 1.015 147 L CA -1.069 53.734 54.840 -0.063 0.000 0.821 147 L CB 2.064 44.089 42.059 -0.056 0.000 1.370 147 L HN 0.561 nan 8.230 nan 0.000 0.416 148 R N 0.108 120.569 120.500 -0.066 0.000 2.942 148 R HA 0.305 4.646 4.340 0.001 0.000 0.212 148 R C 1.137 177.377 176.300 -0.099 0.000 1.562 148 R CA -0.606 55.453 56.100 -0.068 0.000 0.941 148 R CB 0.661 30.933 30.300 -0.046 0.000 2.365 148 R HN 0.546 nan 8.270 nan 0.000 0.524 149 K N -0.376 119.974 120.400 -0.083 0.000 1.973 149 K HA -0.045 4.275 4.320 0.001 0.000 0.210 149 K C 0.756 177.253 176.600 -0.171 0.000 1.045 149 K CA 1.789 58.009 56.287 -0.112 0.000 0.937 149 K CB -0.448 32.011 32.500 -0.067 0.000 0.721 149 K HN 0.587 nan 8.250 nan 0.000 0.438 150 G N 2.199 110.949 108.800 -0.084 0.000 4.829 150 G HA2 0.201 4.162 3.960 0.001 0.000 0.320 150 G HA3 0.201 4.162 3.960 0.001 0.000 0.320 150 G C -0.926 174.049 174.900 0.126 0.000 1.445 150 G CA -0.460 44.629 45.100 -0.018 0.000 1.151 150 G HN 0.250 nan 8.290 nan 0.000 0.572 151 Q N 0.325 120.165 119.800 0.067 0.000 2.306 151 Q HA 0.543 4.883 4.340 0.001 0.000 0.265 151 Q C -1.056 175.101 176.000 0.262 0.000 1.022 151 Q CA -0.670 55.214 55.803 0.135 0.000 0.853 151 Q CB 2.593 31.355 28.738 0.039 0.000 1.327 151 Q HN 0.276 nan 8.270 nan 0.000 0.449 152 E N 1.328 121.651 120.200 0.206 0.000 2.248 152 E HA 0.423 4.774 4.350 0.001 0.000 0.267 152 E C -1.563 175.085 176.600 0.080 0.000 0.877 152 E CA -0.873 55.635 56.400 0.181 0.000 0.759 152 E CB 1.942 31.695 29.700 0.088 0.000 1.182 152 E HN 0.183 nan 8.360 nan 0.000 0.418 153 L N 3.465 124.728 121.223 0.067 0.000 2.349 153 L HA 0.451 4.792 4.340 0.001 0.000 0.278 153 L C -1.184 175.703 176.870 0.028 0.000 0.996 153 L CA -0.632 54.227 54.840 0.031 0.000 0.825 153 L CB 1.163 43.233 42.059 0.018 0.000 1.243 153 L HN 0.405 nan 8.230 nan 0.000 0.412 154 K N 4.936 125.345 120.400 0.015 0.000 2.604 154 K HA 0.710 5.031 4.320 0.001 0.000 0.247 154 K C -1.672 174.933 176.600 0.009 0.000 0.956 154 K CA -0.171 56.121 56.287 0.008 0.000 0.896 154 K CB 0.810 33.307 32.500 -0.005 0.000 1.131 154 K HN 0.606 nan 8.250 nan 0.000 0.440 155 L N 1.657 122.885 121.223 0.010 0.000 2.256 155 L HA 0.676 5.016 4.340 0.001 0.000 0.261 155 L C -0.566 176.310 176.870 0.010 0.000 1.022 155 L CA -1.086 53.760 54.840 0.011 0.000 0.828 155 L CB 2.726 44.792 42.059 0.011 0.000 1.374 155 L HN 0.538 nan 8.230 nan 0.000 0.436 156 T N -0.328 114.234 114.554 0.014 0.000 3.160 156 T HA 0.274 4.624 4.350 0.001 0.000 0.346 156 T C -0.518 174.190 174.700 0.013 0.000 1.027 156 T CA -0.466 61.641 62.100 0.012 0.000 1.287 156 T CB 0.352 69.234 68.868 0.024 0.000 0.997 156 T HN 0.421 nan 8.240 nan 0.000 0.518 157 C N 1.735 121.035 119.300 0.000 0.000 2.500 157 C HA 0.760 5.221 4.460 0.001 0.000 0.367 157 C C 0.689 175.665 174.990 -0.023 0.000 1.283 157 C CA -0.596 58.422 59.018 0.000 0.000 2.456 157 C CB 0.425 28.162 27.740 -0.005 0.000 2.457 157 C HN 0.658 nan 8.230 nan 0.000 0.632 158 V N 1.798 121.701 119.914 -0.018 0.000 2.629 158 V HA 0.419 4.540 4.120 0.001 0.000 0.263 158 V C 0.284 176.378 176.094 -0.001 0.000 0.959 158 V CA -0.223 62.033 62.300 -0.074 0.000 0.869 158 V CB 0.593 32.354 31.823 -0.104 0.000 1.060 158 V HN 1.089 nan 8.190 nan 0.000 0.474 159 A N 4.804 127.630 122.820 0.009 0.000 2.450 159 A HA 0.646 4.967 4.320 0.001 0.000 0.255 159 A C 0.301 177.948 177.584 0.105 0.000 1.096 159 A CA 0.071 52.153 52.037 0.074 0.000 0.778 159 A CB 0.396 19.434 19.000 0.063 0.000 1.031 159 A HN 0.733 nan 8.150 nan 0.000 0.494 160 K N 1.329 121.850 120.400 0.201 0.000 2.288 160 K HA 0.418 4.738 4.320 0.001 0.000 0.234 160 K C -0.248 176.438 176.600 0.143 0.000 1.037 160 K CA -0.921 55.462 56.287 0.160 0.000 0.914 160 K CB 1.306 33.923 32.500 0.195 0.000 1.197 160 K HN 0.664 nan 8.250 nan 0.000 0.471 161 K N 0.313 120.688 120.400 -0.041 0.000 2.218 161 K HA 0.362 4.683 4.320 0.001 0.000 0.276 161 K C -0.474 175.858 176.600 -0.447 0.000 1.022 161 K CA -0.192 55.946 56.287 -0.248 0.000 0.946 161 K CB 1.008 33.170 32.500 -0.565 0.000 1.000 161 K HN 0.793 nan 8.250 nan 0.000 0.468 162 G N 2.222 110.521 108.800 -0.835 0.000 2.608 162 G HA2 0.563 4.523 3.960 0.001 0.000 0.291 162 G HA3 0.563 4.523 3.960 0.001 0.000 0.291 162 G C -1.760 172.589 174.900 -0.917 0.000 1.425 162 G CA -0.849 43.186 45.100 -1.775 0.000 0.787 162 G HN 0.512 nan 8.290 nan 0.000 0.484 163 I N -1.932 118.329 120.570 -0.515 0.000 2.769 163 I HA 0.761 4.932 4.170 0.001 0.000 0.298 163 I C 1.216 177.468 176.117 0.225 0.000 1.128 163 I CA -0.724 60.582 61.300 0.009 0.000 1.031 163 I CB 1.039 39.033 38.000 -0.009 0.000 1.235 163 I HN 0.867 nan 8.210 nan 0.000 0.423 164 A N 3.600 126.552 122.820 0.221 0.000 1.906 164 A HA -0.277 4.044 4.320 0.001 0.000 0.222 164 A C 2.010 179.707 177.584 0.188 0.000 1.282 164 A CA 2.470 54.627 52.037 0.200 0.000 0.675 164 A CB -0.891 18.181 19.000 0.120 0.000 0.838 164 A HN 0.844 nan 8.150 nan 0.000 0.469 165 K N -1.033 119.440 120.400 0.122 0.000 2.304 165 K HA -0.227 4.093 4.320 0.001 0.000 0.204 165 K C 1.961 178.644 176.600 0.138 0.000 1.044 165 K CA 1.727 58.071 56.287 0.096 0.000 0.932 165 K CB -0.132 32.395 32.500 0.045 0.000 0.735 165 K HN 0.699 nan 8.250 nan 0.000 0.468 166 E N -1.095 119.235 120.200 0.216 0.000 2.102 166 E HA -0.017 4.334 4.350 0.001 0.000 0.190 166 E C 0.252 177.126 176.600 0.458 0.000 0.971 166 E CA 0.478 57.059 56.400 0.301 0.000 0.821 166 E CB 0.442 30.299 29.700 0.262 0.000 0.777 166 E HN 0.331 nan 8.360 nan 0.000 0.460 167 H N -3.055 116.248 119.070 0.388 0.000 3.024 167 H HA 0.327 4.884 4.556 0.001 0.000 0.324 167 H C -1.120 174.300 175.328 0.154 0.000 1.347 167 H CA 0.117 56.275 56.048 0.183 0.000 1.182 167 H CB 1.437 31.215 29.762 0.026 0.000 1.889 167 H HN -0.042 nan 8.280 nan 0.000 0.528 168 A N 2.699 125.580 122.820 0.102 0.000 2.337 168 A HA 0.026 4.346 4.320 0.001 0.000 0.227 168 A C 1.582 178.981 177.584 -0.308 0.000 1.259 168 A CA 0.213 52.219 52.037 -0.052 0.000 0.870 168 A CB -0.436 18.579 19.000 0.026 0.000 0.927 168 A HN 0.671 nan 8.150 nan 0.000 0.497 169 K N -1.472 118.450 120.400 -0.796 0.000 2.288 169 K HA -0.074 4.247 4.320 0.001 0.000 0.201 169 K C 0.980 177.315 176.600 -0.443 0.000 1.048 169 K CA 0.539 56.398 56.287 -0.714 0.000 0.956 169 K CB -0.120 31.766 32.500 -1.022 0.000 0.746 169 K HN 0.525 nan 8.250 nan 0.000 0.461 170 W N 2.887 124.094 121.300 -0.155 0.000 3.180 170 W HA 0.228 4.887 4.660 -0.001 0.000 0.254 170 W C 0.557 177.055 176.519 -0.035 0.000 1.318 170 W CA 0.014 57.323 57.345 -0.060 0.000 1.608 170 W CB -0.641 28.813 29.460 -0.010 0.000 1.124 170 W HN 0.120 nan 8.180 nan 0.000 0.694 171 G N 2.214 111.080 108.800 0.112 0.000 2.441 171 G HA2 0.152 4.112 3.960 0.001 0.000 0.243 171 G HA3 0.152 4.112 3.960 0.001 0.000 0.243 171 G C -1.468 173.473 174.900 0.070 0.000 1.281 171 G CA -0.467 44.684 45.100 0.086 0.000 0.854 171 G HN -0.061 nan 8.290 nan 0.000 0.560 172 P HA 0.215 nan 4.420 nan 0.000 0.291 172 P C 1.159 178.486 177.300 0.044 0.000 1.341 172 P CA 0.474 63.606 63.100 0.055 0.000 0.999 172 P CB 1.173 32.907 31.700 0.058 0.000 1.501 173 A N 1.300 124.147 122.820 0.045 0.000 1.838 173 A HA 0.463 4.784 4.320 0.001 0.000 0.215 173 A C 1.683 179.291 177.584 0.039 0.000 1.273 173 A CA 2.486 54.550 52.037 0.045 0.000 0.602 173 A CB -1.223 17.806 19.000 0.047 0.000 0.934 173 A HN 0.293 nan 8.150 nan 0.000 0.461 174 A N -2.339 120.500 122.820 0.032 0.000 3.203 174 A HA 0.319 4.640 4.320 0.001 0.000 0.270 174 A C 0.735 178.337 177.584 0.030 0.000 2.269 174 A CA 1.101 53.155 52.037 0.027 0.000 0.935 174 A CB -1.570 17.447 19.000 0.028 0.000 1.299 174 A HN 2.478 nan 8.150 nan 0.000 0.586 175 A N -0.466 122.376 122.820 0.036 0.000 2.414 175 A HA 0.687 5.007 4.320 0.001 0.000 0.286 175 A C -0.700 176.914 177.584 0.050 0.000 1.073 175 A CA 0.147 52.206 52.037 0.037 0.000 0.727 175 A CB 0.666 19.685 19.000 0.032 0.000 1.215 175 A HN 1.227 nan 8.150 nan 0.000 0.430 176 I N 2.896 123.497 120.570 0.053 0.000 2.312 176 I HA 0.236 4.406 4.170 0.001 0.000 0.290 176 I C 0.288 176.463 176.117 0.097 0.000 1.008 176 I CA -0.152 61.195 61.300 0.078 0.000 1.226 176 I CB 1.313 39.366 38.000 0.088 0.000 1.371 176 I HN 0.668 nan 8.210 nan 0.000 0.468 177 E N 6.292 126.555 120.200 0.105 0.000 2.349 177 E HA 0.564 4.915 4.350 0.001 0.000 0.262 177 E C -1.016 175.728 176.600 0.240 0.000 1.088 177 E CA -0.488 55.989 56.400 0.129 0.000 0.899 177 E CB 1.960 31.709 29.700 0.083 0.000 1.044 177 E HN 0.477 nan 8.360 nan 0.000 0.420 178 F N 0.528 120.497 119.950 0.031 0.000 2.660 178 F HA 0.224 4.752 4.527 0.001 0.000 0.320 178 F C -1.772 174.081 175.800 0.088 0.000 1.099 178 F CA -0.381 57.660 58.000 0.069 0.000 1.061 178 F CB 1.525 40.568 39.000 0.072 0.000 1.300 178 F HN 0.521 nan 8.300 nan 0.000 0.479 179 E N 5.200 125.433 120.200 0.055 0.000 2.354 179 E HA 0.364 4.715 4.350 0.001 0.000 0.283 179 E C -2.191 174.349 176.600 -0.100 0.000 0.938 179 E CA -0.728 55.688 56.400 0.027 0.000 0.777 179 E CB 2.226 31.872 29.700 -0.089 0.000 1.222 179 E HN 0.631 nan 8.360 nan 0.000 0.423 180 Y N 1.708 121.863 120.300 -0.242 0.000 2.442 180 Y HA 0.543 5.093 4.550 0.001 0.000 0.344 180 Y C -0.695 175.015 175.900 -0.316 0.000 0.976 180 Y CA -1.034 56.843 58.100 -0.371 0.000 1.040 180 Y CB 1.482 39.691 38.460 -0.419 0.000 1.228 180 Y HN 0.556 nan 8.280 nan 0.000 0.451 181 D N 4.519 124.787 120.400 -0.221 0.000 3.763 181 D HA -0.145 4.496 4.640 0.001 0.000 0.232 181 D C -1.924 174.220 176.300 -0.261 0.000 1.108 181 D CA 0.480 54.375 54.000 -0.174 0.000 1.117 181 D CB 0.246 40.995 40.800 -0.086 0.000 0.846 181 D HN 0.495 nan 8.370 nan 0.000 0.405 182 P HA -0.131 nan 4.420 nan 0.000 0.214 182 P C 0.592 177.635 177.300 -0.428 0.000 1.163 182 P CA 1.381 64.202 63.100 -0.465 0.000 0.889 182 P CB -0.129 31.196 31.700 -0.625 0.000 0.790 183 W N -0.149 121.070 121.300 -0.136 0.000 2.316 183 W HA 0.305 4.966 4.660 0.001 0.000 0.321 183 W C 1.244 177.656 176.519 -0.178 0.000 1.203 183 W CA -0.708 56.551 57.345 -0.144 0.000 1.214 183 W CB -0.823 28.575 29.460 -0.105 0.000 1.169 183 W HN -0.129 nan 8.180 nan 0.000 0.561 184 N N 2.487 121.147 118.700 -0.067 0.000 2.586 184 N HA -0.110 4.631 4.740 0.001 0.000 0.206 184 N C 1.225 176.732 175.510 -0.004 0.000 1.377 184 N CA 0.329 53.299 53.050 -0.133 0.000 0.871 184 N CB -0.178 38.087 38.487 -0.369 0.000 1.107 184 N HN 0.466 nan 8.380 nan 0.000 0.462 185 K N -0.443 120.011 120.400 0.091 0.000 2.137 185 K HA -0.230 4.091 4.320 0.001 0.000 0.216 185 K C 1.285 178.009 176.600 0.208 0.000 1.052 185 K CA 1.496 57.857 56.287 0.124 0.000 0.939 185 K CB -0.099 32.476 32.500 0.125 0.000 0.724 185 K HN 0.213 nan 8.250 nan 0.000 0.465 186 L N 0.693 122.048 121.223 0.220 0.000 2.376 186 L HA -0.027 4.313 4.340 0.001 0.000 0.219 186 L C 0.206 177.272 176.870 0.326 0.000 1.133 186 L CA 0.954 56.013 54.840 0.364 0.000 0.816 186 L CB -0.385 41.946 42.059 0.452 0.000 0.933 186 L HN 0.126 nan 8.230 nan 0.000 0.449 187 K N 0.075 120.553 120.400 0.130 0.000 3.974 187 K HA -0.252 4.069 4.320 0.001 0.000 0.280 187 K C 0.373 176.965 176.600 -0.013 0.000 0.949 187 K CA 0.232 56.499 56.287 -0.033 0.000 0.817 187 K CB -1.339 31.034 32.500 -0.212 0.000 1.535 187 K HN 0.424 nan 8.250 nan 0.000 0.444 188 H N -0.739 118.322 119.070 -0.015 0.000 2.586 188 H HA 0.062 4.619 4.556 0.001 0.000 0.273 188 H C 0.231 175.566 175.328 0.012 0.000 0.997 188 H CA 0.939 57.005 56.048 0.031 0.000 1.177 188 H CB 0.853 30.644 29.762 0.047 0.000 1.471 188 H HN 0.432 nan 8.280 nan 0.000 0.538 189 T N -0.667 113.933 114.554 0.077 0.000 2.868 189 T HA 0.150 4.500 4.350 0.001 0.000 0.306 189 T C -1.127 173.618 174.700 0.075 0.000 1.224 189 T CA -0.993 61.160 62.100 0.089 0.000 1.012 189 T CB 2.988 71.947 68.868 0.152 0.000 1.221 189 T HN -0.024 nan 8.240 nan 0.000 0.499 190 D N 0.895 121.373 120.400 0.130 0.000 2.440 190 D HA 0.287 4.928 4.640 0.001 0.000 0.252 190 D C -0.615 175.859 176.300 0.289 0.000 1.180 190 D CA -0.507 53.569 54.000 0.125 0.000 0.894 190 D CB 0.322 41.169 40.800 0.079 0.000 1.111 190 D HN 0.304 nan 8.370 nan 0.000 0.544 191 Y N 1.274 121.547 120.300 -0.045 0.000 2.812 191 Y HA -0.003 4.548 4.550 0.001 0.000 0.348 191 Y C 0.577 176.754 175.900 0.461 0.000 1.274 191 Y CA -0.152 57.992 58.100 0.073 0.000 1.489 191 Y CB 0.266 38.670 38.460 -0.093 0.000 1.348 191 Y HN 0.415 nan 8.280 nan 0.000 0.646 192 W N 5.569 127.267 121.300 0.664 0.000 2.478 192 W HA 0.508 5.169 4.660 0.001 0.000 0.318 192 W C -1.259 175.611 176.519 0.584 0.000 1.062 192 W CA -0.883 56.779 57.345 0.529 0.000 1.210 192 W CB 0.530 30.202 29.460 0.353 0.000 1.325 192 W HN 0.484 nan 8.180 nan 0.000 0.496 193 Y N 1.669 122.039 120.300 0.116 0.000 2.914 193 Y HA 0.622 5.173 4.550 0.001 0.000 0.315 193 Y C 0.323 175.985 175.900 -0.396 0.000 1.345 193 Y CA -1.042 57.077 58.100 0.032 0.000 1.121 193 Y CB 1.550 40.072 38.460 0.104 0.000 1.363 193 Y HN 0.439 nan 8.280 nan 0.000 0.566 194 E N -1.432 118.660 120.200 -0.179 0.000 2.550 194 E HA 0.125 4.476 4.350 0.001 0.000 0.206 194 E C 0.072 176.559 176.600 -0.189 0.000 0.845 194 E CA 0.418 56.645 56.400 -0.289 0.000 1.461 194 E CB 1.088 30.740 29.700 -0.079 0.000 1.452 194 E HN 0.835 nan 8.360 nan 0.000 0.780 195 Q N -0.802 119.011 119.800 0.022 0.000 1.782 195 Q HA 0.065 4.405 4.340 0.001 0.000 0.147 195 Q C -0.888 175.266 176.000 0.257 0.000 0.546 195 Q CA -0.177 55.684 55.803 0.097 0.000 0.849 195 Q CB 0.759 29.523 28.738 0.042 0.000 0.972 195 Q HN -0.141 nan 8.270 nan 0.000 0.242 196 D N 1.121 121.641 120.400 0.201 0.000 2.454 196 D HA 0.140 4.781 4.640 0.001 0.000 0.225 196 D C 0.615 177.059 176.300 0.239 0.000 1.081 196 D CA 0.107 54.223 54.000 0.193 0.000 0.864 196 D CB 1.517 42.393 40.800 0.127 0.000 1.040 196 D HN 0.263 nan 8.370 nan 0.000 0.517 197 S N 2.580 118.414 115.700 0.223 0.000 2.461 197 S HA -0.224 4.246 4.470 0.001 0.000 0.246 197 S C 1.418 176.252 174.600 0.391 0.000 1.007 197 S CA 1.566 59.939 58.200 0.289 0.000 0.976 197 S CB 0.139 63.334 63.200 -0.008 0.000 0.763 197 S HN 0.434 nan 8.310 nan 0.000 0.508 198 A N 0.224 123.194 122.820 0.249 0.000 2.055 198 A HA 0.445 4.766 4.320 0.001 0.000 0.205 198 A C 2.004 179.712 177.584 0.207 0.000 1.235 198 A CA 0.231 52.412 52.037 0.239 0.000 0.822 198 A CB -0.050 19.044 19.000 0.157 0.000 0.903 198 A HN 0.484 nan 8.150 nan 0.000 0.473 199 K N 0.036 120.531 120.400 0.158 0.000 2.365 199 K HA 0.051 4.372 4.320 0.001 0.000 0.197 199 K C 1.644 178.314 176.600 0.116 0.000 1.042 199 K CA 0.772 57.130 56.287 0.118 0.000 0.987 199 K CB 0.096 32.647 32.500 0.085 0.000 0.779 199 K HN 0.576 nan 8.250 nan 0.000 0.484 200 E N -0.528 119.762 120.200 0.151 0.000 2.016 200 E HA -0.099 4.251 4.350 0.001 0.000 0.190 200 E C -0.116 176.500 176.600 0.026 0.000 0.985 200 E CA 0.883 57.327 56.400 0.074 0.000 0.802 200 E CB 0.115 29.871 29.700 0.094 0.000 0.762 200 E HN 0.134 nan 8.360 nan 0.000 0.448 201 W N 0.625 122.000 121.300 0.125 0.000 2.213 201 W HA 0.306 4.966 4.660 0.001 0.000 0.356 201 W C -1.974 174.578 176.519 0.055 0.000 1.273 201 W CA -1.578 55.810 57.345 0.072 0.000 1.391 201 W CB 0.026 29.534 29.460 0.078 0.000 1.187 201 W HN 0.010 nan 8.180 nan 0.000 0.649 202 P HA 0.241 nan 4.420 nan 0.000 0.298 202 P C -1.738 175.611 177.300 0.082 0.000 1.341 202 P CA -1.118 62.073 63.100 0.153 0.000 0.988 202 P CB 1.453 33.204 31.700 0.085 0.000 1.265 203 Q N 0.966 120.769 119.800 0.006 0.000 2.281 203 Q HA 0.290 4.630 4.340 0.001 0.000 0.267 203 Q C 0.136 176.046 176.000 -0.150 0.000 1.053 203 Q CA -0.097 55.634 55.803 -0.120 0.000 0.905 203 Q CB 0.181 28.853 28.738 -0.109 0.000 1.195 203 Q HN 0.521 nan 8.270 nan 0.000 0.398 204 S N 2.534 118.108 115.700 -0.211 0.000 2.593 204 S HA 0.060 4.531 4.470 0.001 0.000 0.269 204 S C 0.908 175.387 174.600 -0.201 0.000 1.334 204 S CA -0.617 57.477 58.200 -0.178 0.000 1.015 204 S CB 1.339 64.421 63.200 -0.197 0.000 0.912 204 S HN 0.813 nan 8.310 nan 0.000 0.541 205 K N 1.227 121.540 120.400 -0.144 0.000 2.074 205 K HA -0.204 4.117 4.320 0.001 0.000 0.209 205 K C 1.202 177.634 176.600 -0.280 0.000 1.048 205 K CA 1.754 57.929 56.287 -0.185 0.000 0.926 205 K CB -0.450 31.979 32.500 -0.118 0.000 0.713 205 K HN 0.626 nan 8.250 nan 0.000 0.444 206 N N 0.201 118.791 118.700 -0.183 0.000 2.580 206 N HA -0.169 4.572 4.740 0.001 0.000 0.193 206 N C 0.949 176.306 175.510 -0.254 0.000 1.075 206 N CA 0.785 53.752 53.050 -0.138 0.000 0.921 206 N CB -0.475 37.853 38.487 -0.265 0.000 0.950 206 N HN 0.261 nan 8.380 nan 0.000 0.449 207 C N -0.357 118.704 119.300 -0.399 0.000 2.697 207 C HA 0.163 4.624 4.460 0.001 0.000 0.267 207 C C 2.206 177.136 174.990 -0.100 0.000 1.278 207 C CA -0.515 58.184 59.018 -0.530 0.000 1.708 207 C CB -0.730 26.232 27.740 -1.298 0.000 1.860 207 C HN 0.463 nan 8.230 nan 0.000 0.589 208 E N 0.299 120.390 120.200 -0.183 0.000 2.016 208 E HA -0.118 4.232 4.350 0.001 0.000 0.190 208 E C 0.310 176.916 176.600 0.010 0.000 0.985 208 E CA 1.181 57.493 56.400 -0.146 0.000 0.802 208 E CB -0.096 29.358 29.700 -0.410 0.000 0.762 208 E HN 0.793 nan 8.360 nan 0.000 0.448 209 Y N 0.840 121.220 120.300 0.133 0.000 2.885 209 Y HA 0.266 4.817 4.550 0.001 0.000 0.380 209 Y C 0.253 176.268 175.900 0.191 0.000 1.064 209 Y CA -0.111 58.076 58.100 0.145 0.000 1.676 209 Y CB -0.230 38.304 38.460 0.123 0.000 1.633 209 Y HN -0.071 nan 8.280 nan 0.000 0.473 210 E N -0.419 119.978 120.200 0.328 0.000 2.437 210 E HA 0.200 4.550 4.350 0.001 0.000 0.280 210 E C -1.500 175.296 176.600 0.326 0.000 1.044 210 E CA -0.859 55.734 56.400 0.322 0.000 0.826 210 E CB 1.746 31.660 29.700 0.358 0.000 1.358 210 E HN 0.134 nan 8.360 nan 0.000 0.459 211 D N 0.977 121.507 120.400 0.218 0.000 2.229 211 D HA 0.323 4.964 4.640 0.001 0.000 0.249 211 D C -2.057 174.109 176.300 -0.224 0.000 1.027 211 D CA -1.363 52.670 54.000 0.055 0.000 0.923 211 D CB 1.757 42.554 40.800 -0.005 0.000 1.174 211 D HN 0.134 nan 8.370 nan 0.000 0.443 212 P HA 0.106 nan 4.420 nan 0.000 0.321 212 P C -2.151 174.777 177.300 -0.620 0.000 1.338 212 P CA -0.007 62.502 63.100 -0.986 0.000 0.764 212 P CB 0.073 31.383 31.700 -0.649 0.000 1.641 213 P HA 0.210 nan 4.420 nan 0.000 0.344 213 P C -0.997 176.205 177.300 -0.164 0.000 1.366 213 P CA -0.116 62.825 63.100 -0.264 0.000 1.359 213 P CB -0.052 31.504 31.700 -0.240 0.000 1.659 214 N N 2.422 121.022 118.700 -0.166 0.000 2.637 214 N HA -0.190 4.551 4.740 0.001 0.000 0.287 214 N C 1.124 176.584 175.510 -0.082 0.000 1.130 214 N CA 1.212 54.198 53.050 -0.107 0.000 0.764 214 N CB -0.548 37.891 38.487 -0.080 0.000 0.935 214 N HN 0.381 nan 8.380 nan 0.000 0.558 215 E N -0.660 119.489 120.200 -0.085 0.000 2.571 215 E HA -0.372 3.979 4.350 0.001 0.000 0.249 215 E C 1.895 178.470 176.600 -0.041 0.000 1.061 215 E CA 2.236 58.599 56.400 -0.062 0.000 1.264 215 E CB -1.107 28.562 29.700 -0.051 0.000 1.145 215 E HN 0.588 nan 8.360 nan 0.000 0.484 216 G N 1.758 110.538 108.800 -0.034 0.000 2.475 216 G HA2 -0.245 3.716 3.960 0.001 0.000 0.220 216 G HA3 -0.245 3.716 3.960 0.001 0.000 0.220 216 G C 0.259 175.151 174.900 -0.013 0.000 1.125 216 G CA 0.929 46.016 45.100 -0.022 0.000 0.755 216 G HN 0.295 nan 8.290 nan 0.000 0.565 217 D N 1.490 121.881 120.400 -0.015 0.000 2.419 217 D HA 0.262 4.903 4.640 0.001 0.000 0.236 217 D C -1.628 174.684 176.300 0.021 0.000 1.165 217 D CA -0.671 53.329 54.000 -0.000 0.000 0.882 217 D CB 0.452 41.246 40.800 -0.009 0.000 1.201 217 D HN 0.134 nan 8.370 nan 0.000 0.443 218 P HA 0.187 nan 4.420 nan 0.000 0.297 218 P C -0.238 177.156 177.300 0.157 0.000 1.303 218 P CA -0.738 62.409 63.100 0.077 0.000 0.753 218 P CB 0.302 32.037 31.700 0.058 0.000 1.281 219 F N 0.853 120.808 119.950 0.008 0.000 2.429 219 F HA 0.181 4.708 4.527 0.001 0.000 0.348 219 F C 0.344 176.209 175.800 0.109 0.000 1.109 219 F CA -0.971 57.050 58.000 0.035 0.000 1.232 219 F CB -0.283 38.730 39.000 0.022 0.000 1.157 219 F HN 0.126 nan 8.300 nan 0.000 0.564 220 D N 5.208 125.439 120.400 -0.280 0.000 2.295 220 D HA 0.028 4.669 4.640 0.001 0.000 0.248 220 D C 0.142 175.900 176.300 -0.904 0.000 1.154 220 D CA -0.111 53.682 54.000 -0.344 0.000 0.857 220 D CB 0.519 41.202 40.800 -0.196 0.000 1.117 220 D HN 0.679 nan 8.370 nan 0.000 0.468 221 Y N 2.169 122.025 120.300 -0.740 0.000 2.458 221 Y HA 0.372 4.923 4.550 0.001 0.000 0.254 221 Y C 1.495 177.202 175.900 -0.322 0.000 1.120 221 Y CA -0.298 57.370 58.100 -0.721 0.000 1.282 221 Y CB 0.433 38.654 38.460 -0.397 0.000 1.109 221 Y HN 0.129 nan 8.280 nan 0.000 0.526 222 K N 1.407 121.454 120.400 -0.588 0.000 2.399 222 K HA 0.464 4.785 4.320 0.001 0.000 0.204 222 K C 0.434 176.907 176.600 -0.211 0.000 1.023 222 K CA -0.104 55.963 56.287 -0.367 0.000 1.127 222 K CB 0.346 32.597 32.500 -0.414 0.000 0.856 222 K HN 0.349 nan 8.250 nan 0.000 0.514 223 A N 0.961 123.659 122.820 -0.204 0.000 2.448 223 A HA 0.122 4.443 4.320 0.001 0.000 0.239 223 A C 0.080 177.667 177.584 0.005 0.000 1.080 223 A CA 0.364 52.346 52.037 -0.091 0.000 0.779 223 A CB 0.404 19.357 19.000 -0.078 0.000 1.026 223 A HN 0.268 nan 8.150 nan 0.000 0.499 224 Q N -1.069 118.754 119.800 0.039 0.000 3.078 224 Q HA 0.651 4.992 4.340 0.001 0.000 0.348 224 Q C -0.907 175.138 176.000 0.076 0.000 0.861 224 Q CA -0.733 55.125 55.803 0.092 0.000 0.822 224 Q CB 2.020 30.798 28.738 0.067 0.000 1.395 224 Q HN 0.965 nan 8.270 nan 0.000 0.497 225 A N 0.977 123.830 122.820 0.056 0.000 2.318 225 A HA 0.641 4.961 4.320 0.001 0.000 0.324 225 A C -1.250 176.316 177.584 -0.031 0.000 1.170 225 A CA -0.305 51.703 52.037 -0.048 0.000 0.810 225 A CB 0.805 19.693 19.000 -0.187 0.000 1.198 225 A HN 0.499 nan 8.150 nan 0.000 0.484 226 D N 0.565 120.879 120.400 -0.143 0.000 2.645 226 D HA 0.736 5.376 4.640 0.001 0.000 0.228 226 D C -0.972 175.178 176.300 -0.250 0.000 1.148 226 D CA 0.600 54.585 54.000 -0.026 0.000 0.860 226 D CB 1.957 42.769 40.800 0.020 0.000 1.548 226 D HN 0.714 nan 8.370 nan 0.000 0.460 227 T N 0.470 114.979 114.554 -0.074 0.000 0.544 227 T HA -0.102 4.249 4.350 0.001 0.000 0.774 227 T C -1.098 173.305 174.700 -0.494 0.000 0.992 227 T CA -0.183 61.870 62.100 -0.079 0.000 4.075 227 T CB -1.059 67.811 68.868 0.003 0.000 2.302 227 T HN 0.321 nan 8.240 nan 0.000 0.398 228 F N 2.334 122.328 119.950 0.073 0.000 2.839 228 F HA 0.412 4.940 4.527 0.002 0.000 0.344 228 F C -0.678 175.136 175.800 0.023 0.000 1.242 228 F CA -1.207 56.781 58.000 -0.019 0.000 1.091 228 F CB 1.046 39.851 39.000 -0.326 0.000 1.374 228 F HN 0.507 nan 8.300 nan 0.000 0.553 229 Y N 4.028 124.229 120.300 -0.165 0.000 2.436 229 Y HA 0.544 5.095 4.550 0.001 0.000 0.343 229 Y C 0.483 176.227 175.900 -0.260 0.000 1.008 229 Y CA -0.957 57.034 58.100 -0.182 0.000 1.241 229 Y CB 0.325 38.734 38.460 -0.084 0.000 1.153 229 Y HN 0.525 nan 8.280 nan 0.000 0.521 230 M N 1.964 121.365 119.600 -0.331 0.000 2.826 230 M HA 0.447 4.928 4.480 0.001 0.000 0.288 230 M C -0.833 175.256 176.300 -0.351 0.000 1.141 230 M CA -0.984 54.083 55.300 -0.389 0.000 0.816 230 M CB 2.581 34.766 32.600 -0.691 0.000 1.704 230 M HN 0.684 nan 8.290 nan 0.000 0.497 231 N N -0.323 118.258 118.700 -0.198 0.000 3.343 231 N HA 0.292 5.033 4.740 0.001 0.000 0.225 231 N C -2.337 173.208 175.510 0.059 0.000 1.096 231 N CA -0.312 52.713 53.050 -0.042 0.000 1.040 231 N CB 1.308 39.799 38.487 0.008 0.000 1.611 231 N HN 0.308 nan 8.380 nan 0.000 0.689 232 V N 2.610 122.605 119.914 0.134 0.000 2.370 232 V HA 0.377 4.497 4.120 0.001 0.000 0.279 232 V C 0.017 176.172 176.094 0.100 0.000 1.029 232 V CA -0.432 61.949 62.300 0.136 0.000 0.870 232 V CB 1.336 33.274 31.823 0.192 0.000 0.984 232 V HN 0.609 nan 8.190 nan 0.000 0.451 233 E N 2.608 122.854 120.200 0.076 0.000 2.227 233 E HA 0.387 4.738 4.350 0.001 0.000 0.282 233 E C -0.264 176.369 176.600 0.055 0.000 1.015 233 E CA -0.059 56.376 56.400 0.059 0.000 0.823 233 E CB 1.718 31.446 29.700 0.048 0.000 1.081 233 E HN 0.736 nan 8.360 nan 0.000 0.396 234 S N 2.297 118.025 115.700 0.048 0.000 2.608 234 S HA 0.213 4.684 4.470 0.001 0.000 0.291 234 S C 0.853 175.472 174.600 0.032 0.000 1.146 234 S CA -0.767 57.458 58.200 0.041 0.000 1.043 234 S CB 1.638 64.860 63.200 0.037 0.000 1.037 234 S HN 0.271 nan 8.310 nan 0.000 0.520 235 V N 2.809 122.740 119.914 0.028 0.000 2.535 235 V HA 0.315 4.436 4.120 0.001 0.000 0.246 235 V C 2.024 178.129 176.094 0.019 0.000 1.045 235 V CA 1.335 63.648 62.300 0.021 0.000 1.058 235 V CB -0.759 31.073 31.823 0.016 0.000 0.689 235 V HN 1.273 nan 8.190 nan 0.000 0.461 236 G N -0.220 108.592 108.800 0.019 0.000 2.485 236 G HA2 -0.208 3.753 3.960 0.001 0.000 0.181 236 G HA3 -0.208 3.753 3.960 0.001 0.000 0.181 236 G C 1.009 175.918 174.900 0.014 0.000 0.999 236 G CA 0.513 45.622 45.100 0.015 0.000 0.721 236 G HN 0.572 nan 8.290 nan 0.000 0.486 237 S N -0.256 115.456 115.700 0.020 0.000 2.555 237 S HA 0.512 4.983 4.470 0.001 0.000 0.230 237 S C 0.637 175.247 174.600 0.017 0.000 0.978 237 S CA 0.934 59.148 58.200 0.024 0.000 0.934 237 S CB 0.159 63.381 63.200 0.037 0.000 0.766 237 S HN 0.715 nan 8.310 nan 0.000 0.533 238 I N 1.156 121.735 120.570 0.014 0.000 2.753 238 I HA 0.352 4.523 4.170 0.001 0.000 0.291 238 I C -2.948 173.174 176.117 0.008 0.000 1.425 238 I CA -2.226 59.079 61.300 0.008 0.000 1.039 238 I CB 2.669 40.676 38.000 0.013 0.000 1.349 238 I HN -0.132 nan 8.210 nan 0.000 0.430 239 P HA 0.208 nan 4.420 nan 0.000 0.277 239 P C 1.000 178.307 177.300 0.012 0.000 1.240 239 P CA -0.368 62.736 63.100 0.006 0.000 0.798 239 P CB 0.799 32.498 31.700 -0.001 0.000 0.979 240 V N 1.659 121.586 119.914 0.021 0.000 2.241 240 V HA -0.428 3.693 4.120 0.001 0.000 0.256 240 V C 2.227 178.332 176.094 0.018 0.000 1.060 240 V CA 2.726 65.045 62.300 0.033 0.000 1.065 240 V CB -2.136 29.714 31.823 0.045 0.000 0.685 240 V HN 0.745 nan 8.190 nan 0.000 0.467 241 D N -0.042 120.359 120.400 0.001 0.000 2.370 241 D HA -0.384 4.256 4.640 0.001 0.000 0.190 241 D C 1.889 178.173 176.300 -0.027 0.000 1.019 241 D CA 2.560 56.544 54.000 -0.026 0.000 0.869 241 D CB -0.669 40.114 40.800 -0.029 0.000 0.944 241 D HN 0.589 nan 8.370 nan 0.000 0.456 242 Q N 0.477 120.267 119.800 -0.016 0.000 2.226 242 Q HA -0.050 4.291 4.340 0.001 0.000 0.204 242 Q C 2.709 178.707 176.000 -0.003 0.000 0.975 242 Q CA 0.485 56.280 55.803 -0.014 0.000 0.866 242 Q CB -0.506 28.225 28.738 -0.010 0.000 0.915 242 Q HN 0.439 nan 8.270 nan 0.000 0.440 243 V N 0.865 120.785 119.914 0.011 0.000 2.216 243 V HA -0.248 3.872 4.120 0.001 0.000 0.242 243 V C 2.556 178.663 176.094 0.022 0.000 1.042 243 V CA 1.934 64.249 62.300 0.026 0.000 0.991 243 V CB -1.392 30.458 31.823 0.046 0.000 0.633 243 V HN 0.341 nan 8.190 nan 0.000 0.449 244 V N -0.138 119.791 119.914 0.026 0.000 2.277 244 V HA -0.299 3.822 4.120 0.001 0.000 0.255 244 V C 2.092 178.166 176.094 -0.032 0.000 1.074 244 V CA 2.699 65.000 62.300 0.002 0.000 1.058 244 V CB -1.191 30.567 31.823 -0.107 0.000 0.656 244 V HN 0.262 nan 8.190 nan 0.000 0.449 245 V N 1.407 121.294 119.914 -0.046 0.000 2.232 245 V HA -0.295 3.825 4.120 0.001 0.000 0.241 245 V C 2.893 178.973 176.094 -0.025 0.000 1.036 245 V CA 2.977 65.250 62.300 -0.045 0.000 0.993 245 V CB -1.113 30.684 31.823 -0.042 0.000 0.639 245 V HN 0.557 nan 8.190 nan 0.000 0.459 246 R N 0.526 121.017 120.500 -0.015 0.000 2.204 246 R HA -0.206 4.134 4.340 0.001 0.000 0.253 246 R C 2.271 178.571 176.300 -0.000 0.000 1.172 246 R CA 1.478 57.573 56.100 -0.007 0.000 0.994 246 R CB -1.120 29.178 30.300 -0.003 0.000 0.874 246 R HN 0.675 nan 8.270 nan 0.000 0.462 247 G N 1.990 110.793 108.800 0.004 0.000 2.524 247 G HA2 -0.245 3.716 3.960 0.001 0.000 0.215 247 G HA3 -0.245 3.716 3.960 0.001 0.000 0.215 247 G C 1.471 176.373 174.900 0.003 0.000 1.239 247 G CA 0.957 46.064 45.100 0.013 0.000 0.798 247 G HN 0.191 nan 8.290 nan 0.000 0.557 248 I N 0.796 121.362 120.570 -0.005 0.000 2.147 248 I HA -0.304 3.867 4.170 0.001 0.000 0.245 248 I C 2.455 178.564 176.117 -0.013 0.000 1.059 248 I CA 1.823 63.115 61.300 -0.014 0.000 1.320 248 I CB -0.364 37.618 38.000 -0.031 0.000 1.021 248 I HN 0.215 nan 8.210 nan 0.000 0.415 249 D N 0.619 121.011 120.400 -0.013 0.000 2.087 249 D HA -0.171 4.470 4.640 0.001 0.000 0.192 249 D C 2.093 178.390 176.300 -0.005 0.000 0.993 249 D CA 2.488 56.482 54.000 -0.011 0.000 0.828 249 D CB 0.048 40.842 40.800 -0.011 0.000 0.968 249 D HN 0.369 nan 8.370 nan 0.000 0.448 250 T N 1.535 116.089 114.554 -0.000 0.000 2.788 250 T HA -0.169 4.182 4.350 0.001 0.000 0.268 250 T C 1.904 176.605 174.700 0.002 0.000 1.044 250 T CA 0.618 62.720 62.100 0.005 0.000 1.139 250 T CB -0.334 68.540 68.868 0.011 0.000 0.867 250 T HN 0.066 nan 8.240 nan 0.000 0.454 251 L N 1.434 122.657 121.223 0.001 0.000 1.961 251 L HA -0.093 4.248 4.340 0.001 0.000 0.210 251 L C 2.632 179.499 176.870 -0.005 0.000 1.072 251 L CA 1.990 56.828 54.840 -0.002 0.000 0.749 251 L CB -1.222 40.836 42.059 -0.003 0.000 0.889 251 L HN 0.244 nan 8.230 nan 0.000 0.432 252 Q N -0.622 119.174 119.800 -0.007 0.000 2.133 252 Q HA -0.274 4.066 4.340 0.001 0.000 0.208 252 Q C 2.150 178.146 176.000 -0.006 0.000 0.991 252 Q CA 2.281 58.080 55.803 -0.008 0.000 0.867 252 Q CB -0.091 28.640 28.738 -0.010 0.000 0.911 252 Q HN 0.529 nan 8.270 nan 0.000 0.417 253 K N 0.270 120.667 120.400 -0.004 0.000 2.097 253 K HA -0.177 4.143 4.320 0.001 0.000 0.206 253 K C 1.962 178.561 176.600 -0.003 0.000 1.049 253 K CA 1.795 58.081 56.287 -0.002 0.000 0.933 253 K CB -0.070 32.431 32.500 0.002 0.000 0.717 253 K HN 0.413 nan 8.250 nan 0.000 0.442 254 K N 0.428 120.826 120.400 -0.004 0.000 2.365 254 K HA 0.049 4.370 4.320 0.001 0.000 0.197 254 K C 1.932 178.528 176.600 -0.007 0.000 1.042 254 K CA 0.480 56.763 56.287 -0.006 0.000 0.987 254 K CB -0.062 32.433 32.500 -0.008 0.000 0.779 254 K HN -0.157 nan 8.250 nan 0.000 0.484 255 V N 2.250 122.161 119.914 -0.006 0.000 2.295 255 V HA -0.272 3.849 4.120 0.001 0.000 0.246 255 V C 2.696 178.787 176.094 -0.006 0.000 1.049 255 V CA 1.980 64.276 62.300 -0.006 0.000 1.024 255 V CB -0.943 30.877 31.823 -0.006 0.000 0.648 255 V HN 0.445 nan 8.190 nan 0.000 0.447 256 A N 1.488 124.305 122.820 -0.005 0.000 1.896 256 A HA -0.321 3.999 4.320 0.001 0.000 0.220 256 A C 2.532 180.113 177.584 -0.005 0.000 1.206 256 A CA 3.123 55.157 52.037 -0.005 0.000 0.647 256 A CB -1.197 17.801 19.000 -0.004 0.000 0.828 256 A HN 0.765 nan 8.150 nan 0.000 0.455 257 S N -0.823 114.873 115.700 -0.006 0.000 2.469 257 S HA -0.050 4.420 4.470 0.001 0.000 0.238 257 S C 1.717 176.312 174.600 -0.008 0.000 0.998 257 S CA 1.417 59.612 58.200 -0.007 0.000 0.957 257 S CB -0.517 62.677 63.200 -0.010 0.000 0.764 257 S HN 0.489 nan 8.310 nan 0.000 0.514 258 I N -0.115 120.451 120.570 -0.007 0.000 2.585 258 I HA 0.051 4.221 4.170 0.001 0.000 0.254 258 I C 2.171 178.285 176.117 -0.005 0.000 1.129 258 I CA 0.358 61.654 61.300 -0.006 0.000 1.455 258 I CB -0.030 37.966 38.000 -0.006 0.000 1.111 258 I HN 0.290 nan 8.210 nan 0.000 0.433 259 L N 1.100 122.320 121.223 -0.004 0.000 1.988 259 L HA -0.157 4.184 4.340 0.001 0.000 0.207 259 L C 2.196 179.064 176.870 -0.003 0.000 1.071 259 L CA 2.039 56.877 54.840 -0.003 0.000 0.744 259 L CB -1.008 41.048 42.059 -0.003 0.000 0.893 259 L HN 0.293 nan 8.230 nan 0.000 0.433 260 L N -0.012 121.209 121.223 -0.003 0.000 2.265 260 L HA 0.068 4.409 4.340 0.001 0.000 0.215 260 L C 2.218 179.086 176.870 -0.003 0.000 1.117 260 L CA 1.937 56.775 54.840 -0.003 0.000 0.782 260 L CB -1.444 40.614 42.059 -0.002 0.000 0.914 260 L HN 0.227 nan 8.230 nan 0.000 0.441 261 A N -0.233 122.584 122.820 -0.004 0.000 2.067 261 A HA 0.064 4.385 4.320 0.001 0.000 0.217 261 A C 2.177 179.759 177.584 -0.003 0.000 1.156 261 A CA 1.409 53.444 52.037 -0.005 0.000 0.683 261 A CB -0.636 18.360 19.000 -0.006 0.000 0.808 261 A HN 0.544 nan 8.150 nan 0.000 0.455 262 L N -1.176 120.046 121.223 -0.003 0.000 2.072 262 L HA -0.102 4.238 4.340 0.001 0.000 0.205 262 L C 2.734 179.603 176.870 -0.002 0.000 1.079 262 L CA 1.513 56.352 54.840 -0.002 0.000 0.752 262 L CB -1.122 40.936 42.059 -0.002 0.000 0.906 262 L HN 0.278 nan 8.230 nan 0.000 0.436 263 T N 0.122 114.675 114.554 -0.002 0.000 2.555 263 T HA -0.286 4.065 4.350 0.001 0.000 0.264 263 T C 1.712 176.412 174.700 -0.001 0.000 1.083 263 T CA 1.861 63.960 62.100 -0.001 0.000 1.179 263 T CB -0.454 68.413 68.868 -0.001 0.000 0.863 263 T HN 0.430 nan 8.240 nan 0.000 0.412 264 Q N 0.244 120.043 119.800 -0.001 0.000 2.458 264 Q HA -0.019 4.321 4.340 0.001 0.000 0.215 264 Q C 1.863 177.863 176.000 -0.001 0.000 0.989 264 Q CA 1.012 56.814 55.803 -0.001 0.000 0.895 264 Q CB -0.397 28.340 28.738 -0.002 0.000 0.934 264 Q HN 0.483 nan 8.270 nan 0.000 0.475 265 M N -0.123 119.476 119.600 -0.001 0.000 2.382 265 M HA 0.008 4.489 4.480 0.001 0.000 0.247 265 M C 0.474 176.774 176.300 -0.001 0.000 1.104 265 M CA 0.262 55.562 55.300 -0.001 0.000 1.030 265 M CB 0.694 33.293 32.600 -0.002 0.000 1.424 265 M HN 0.082 nan 8.290 nan 0.000 0.486 266 D N 0.072 120.472 120.400 -0.001 0.000 2.317 266 D HA -0.126 4.515 4.640 0.001 0.000 0.211 266 D C 1.537 177.837 176.300 0.000 0.000 0.966 266 D CA 0.813 54.813 54.000 -0.000 0.000 0.876 266 D CB 0.175 40.975 40.800 -0.000 0.000 0.927 266 D HN 0.354 nan 8.370 nan 0.000 0.519 267 Q N 0.420 120.220 119.800 0.000 0.000 2.364 267 Q HA -0.072 4.269 4.340 0.001 0.000 0.209 267 Q C 0.124 176.124 176.000 0.000 0.000 0.977 267 Q CA 1.027 56.830 55.803 0.000 0.000 0.885 267 Q CB 0.364 29.102 28.738 0.001 0.000 0.941 267 Q HN 0.099 nan 8.270 nan 0.000 0.464 268 D N 0.000 120.400 120.400 0.000 0.000 6.856 268 D HA 0.000 4.641 4.640 0.001 0.000 0.175 268 D CA 0.000 54.000 54.000 0.000 0.000 0.868 268 D CB 0.000 40.800 40.800 0.000 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683