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 6gsx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMILGFWNVR GLTHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPWFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQWSNK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.355 177.300 0.091 0.000 1.155 1 P CA 0.000 63.138 63.100 0.063 0.000 0.800 1 P CB 0.000 31.727 31.700 0.045 0.000 0.726 2 M N 0.219 119.896 119.600 0.128 0.000 2.243 2 M HA 0.322 4.806 4.480 0.006 0.000 0.341 2 M C -0.239 176.159 176.300 0.164 0.000 1.130 2 M CA -0.043 55.344 55.300 0.145 0.000 1.162 2 M CB 0.148 32.845 32.600 0.161 0.000 1.497 2 M HN 0.184 nan 8.290 nan 0.000 0.456 3 I N 3.265 123.929 120.570 0.157 0.000 2.362 3 I HA 0.289 4.462 4.170 0.006 0.000 0.289 3 I C -0.781 175.419 176.117 0.138 0.000 0.994 3 I CA -0.432 60.969 61.300 0.169 0.000 1.158 3 I CB 1.450 39.573 38.000 0.205 0.000 1.315 3 I HN 0.434 nan 8.210 nan 0.000 0.451 4 L N 6.794 128.069 121.223 0.086 0.000 2.265 4 L HA 0.810 5.153 4.340 0.006 0.000 0.289 4 L C 0.225 176.952 176.870 -0.238 0.000 1.033 4 L CA 0.182 54.981 54.840 -0.068 0.000 0.814 4 L CB 0.816 42.867 42.059 -0.013 0.000 1.203 4 L HN 0.639 nan 8.230 nan 0.000 0.423 5 G N 3.940 112.288 108.800 -0.754 0.000 2.356 5 G HA2 0.602 4.566 3.960 0.006 0.000 0.322 5 G HA3 0.602 4.566 3.960 0.006 0.000 0.322 5 G C -1.509 173.145 174.900 -0.410 0.000 1.125 5 G CA -0.212 44.410 45.100 -0.796 0.000 0.885 5 G HN 0.567 nan 8.290 nan 0.000 0.467 6 F N 0.329 120.087 119.950 -0.320 0.000 2.926 6 F HA 0.577 5.107 4.527 0.006 0.000 0.321 6 F C -1.344 174.347 175.800 -0.181 0.000 1.168 6 F CA -1.848 55.966 58.000 -0.309 0.000 0.890 6 F CB 0.737 39.644 39.000 -0.155 0.000 1.357 6 F HN 0.547 nan 8.300 nan 0.000 0.468 7 W N 1.801 122.479 121.300 -1.035 0.000 2.049 7 W HA 0.247 4.910 4.660 0.005 0.000 0.356 7 W C 0.757 177.171 176.519 -0.175 0.000 1.323 7 W CA -0.001 57.004 57.345 -0.565 0.000 1.336 7 W CB 0.291 29.305 29.460 -0.743 0.000 1.176 7 W HN 0.550 nan 8.180 nan 0.000 0.623 8 N N 0.266 119.094 118.700 0.214 0.000 2.802 8 N HA 0.262 5.006 4.740 0.006 0.000 0.288 8 N C -0.914 174.673 175.510 0.129 0.000 1.268 8 N CA -0.422 52.718 53.050 0.150 0.000 1.035 8 N CB -0.110 38.445 38.487 0.113 0.000 1.353 8 N HN 0.231 nan 8.380 nan 0.000 0.522 9 V N -3.675 116.353 119.914 0.191 0.000 3.167 9 V HA 0.442 4.565 4.120 0.006 0.000 0.310 9 V C 1.052 177.286 176.094 0.233 0.000 1.207 9 V CA -1.198 61.185 62.300 0.139 0.000 1.059 9 V CB 1.930 33.805 31.823 0.087 0.000 1.079 9 V HN 0.169 nan 8.190 nan 0.000 0.446 10 R N 0.322 120.859 120.500 0.062 0.000 2.075 10 R HA 0.233 4.577 4.340 0.006 0.000 0.226 10 R C 1.549 177.898 176.300 0.081 0.000 1.114 10 R CA 1.668 57.770 56.100 0.004 0.000 0.972 10 R CB -0.746 29.415 30.300 -0.231 0.000 0.869 10 R HN 1.610 nan 8.270 nan 0.000 0.437 11 G N 1.153 110.016 108.800 0.106 0.000 2.698 11 G HA2 -0.382 3.581 3.960 0.006 0.000 0.337 11 G HA3 -0.382 3.581 3.960 0.006 0.000 0.337 11 G C 0.451 175.371 174.900 0.033 0.000 1.286 11 G CA 1.039 46.260 45.100 0.203 0.000 1.000 11 G HN 0.451 nan 8.290 nan 0.000 0.547 12 L N -2.020 119.167 121.223 -0.059 0.000 2.769 12 L HA 0.610 4.954 4.340 0.006 0.000 0.240 12 L C 1.790 178.512 176.870 -0.246 0.000 1.163 12 L CA 1.378 56.157 54.840 -0.103 0.000 0.962 12 L CB 0.093 42.152 42.059 0.000 0.000 1.258 12 L HN 0.315 nan 8.230 nan 0.000 0.513 13 T N -2.231 112.052 114.554 -0.452 0.000 3.044 13 T HA 0.034 4.388 4.350 0.006 0.000 0.250 13 T C 1.462 176.109 174.700 -0.089 0.000 1.081 13 T CA 0.605 62.446 62.100 -0.433 0.000 1.040 13 T CB -0.290 68.037 68.868 -0.903 0.000 0.962 13 T HN 0.402 nan 8.240 nan 0.000 0.506 14 H N 2.460 121.482 119.070 -0.080 0.000 2.321 14 H HA -0.065 4.495 4.556 0.006 0.000 0.295 14 H C -0.840 174.563 175.328 0.126 0.000 1.102 14 H CA 1.611 57.698 56.048 0.065 0.000 1.266 14 H CB -1.053 28.774 29.762 0.109 0.000 1.363 14 H HN 0.260 nan 8.280 nan 0.000 0.492 15 P HA -0.150 nan 4.420 nan 0.000 0.216 15 P C 1.564 178.888 177.300 0.040 0.000 1.153 15 P CA 1.677 64.871 63.100 0.156 0.000 0.858 15 P CB -0.048 31.741 31.700 0.149 0.000 0.789 16 I N -1.083 119.457 120.570 -0.050 0.000 2.179 16 I HA -0.251 3.922 4.170 0.006 0.000 0.242 16 I C 2.541 178.532 176.117 -0.210 0.000 1.088 16 I CA 1.533 62.750 61.300 -0.139 0.000 1.357 16 I CB -0.475 37.433 38.000 -0.154 0.000 1.051 16 I HN -0.139 nan 8.210 nan 0.000 0.409 17 R N 0.622 121.024 120.500 -0.163 0.000 2.091 17 R HA -0.149 4.195 4.340 0.006 0.000 0.238 17 R C 2.348 178.452 176.300 -0.327 0.000 1.136 17 R CA 1.341 57.311 56.100 -0.216 0.000 0.959 17 R CB -0.458 29.870 30.300 0.047 0.000 0.856 17 R HN 0.341 nan 8.270 nan 0.000 0.437 18 L N 0.519 121.645 121.223 -0.163 0.000 2.017 18 L HA -0.204 4.139 4.340 0.006 0.000 0.208 18 L C 2.545 179.434 176.870 0.031 0.000 1.073 18 L CA 1.204 56.035 54.840 -0.016 0.000 0.745 18 L CB -0.431 41.799 42.059 0.285 0.000 0.894 18 L HN 0.257 nan 8.230 nan 0.000 0.432 19 L N -0.434 120.694 121.223 -0.158 0.000 2.093 19 L HA -0.201 4.143 4.340 0.006 0.000 0.208 19 L C 2.540 179.217 176.870 -0.323 0.000 1.085 19 L CA 1.100 55.651 54.840 -0.483 0.000 0.755 19 L CB -0.039 41.586 42.059 -0.724 0.000 0.904 19 L HN 0.238 nan 8.230 nan 0.000 0.435 20 L N -0.347 120.650 121.223 -0.377 0.000 2.042 20 L HA -0.246 4.097 4.340 0.006 0.000 0.210 20 L C 2.715 179.400 176.870 -0.308 0.000 1.076 20 L CA 1.278 55.844 54.840 -0.456 0.000 0.749 20 L CB -0.474 41.029 42.059 -0.927 0.000 0.893 20 L HN 0.329 nan 8.230 nan 0.000 0.432 21 E N -0.873 119.149 120.200 -0.297 0.000 2.072 21 E HA -0.235 4.119 4.350 0.006 0.000 0.190 21 E C 1.996 178.536 176.600 -0.099 0.000 0.982 21 E CA 1.133 57.421 56.400 -0.187 0.000 0.803 21 E CB -0.349 29.092 29.700 -0.431 0.000 0.755 21 E HN 0.477 nan 8.360 nan 0.000 0.453 22 Y N 2.305 122.506 120.300 -0.164 0.000 2.165 22 Y HA -0.231 4.323 4.550 0.006 0.000 0.286 22 Y C 2.413 178.207 175.900 -0.177 0.000 1.155 22 Y CA 2.350 60.387 58.100 -0.105 0.000 1.164 22 Y CB -0.275 38.233 38.460 0.079 0.000 0.978 22 Y HN 0.067 nan 8.280 nan 0.000 0.513 23 T N -3.551 110.865 114.554 -0.230 0.000 3.148 23 T HA 0.031 4.384 4.350 0.006 0.000 0.253 23 T C 0.520 175.005 174.700 -0.358 0.000 1.134 23 T CA 0.629 62.455 62.100 -0.458 0.000 1.051 23 T CB -0.274 68.056 68.868 -0.896 0.000 0.959 23 T HN 0.396 nan 8.240 nan 0.000 0.525 24 D N 0.837 121.108 120.400 -0.216 0.000 2.870 24 D HA -0.125 4.519 4.640 0.006 0.000 0.228 24 D C -0.470 175.802 176.300 -0.046 0.000 1.147 24 D CA 0.581 54.515 54.000 -0.110 0.000 0.757 24 D CB -1.697 39.032 40.800 -0.119 0.000 1.091 24 D HN 0.495 nan 8.370 nan 0.000 0.429 25 S N -0.172 115.506 115.700 -0.036 0.000 2.572 25 S HA 0.266 4.739 4.470 0.006 0.000 0.279 25 S C 0.517 175.228 174.600 0.186 0.000 1.341 25 S CA -0.287 57.952 58.200 0.064 0.000 1.043 25 S CB 1.095 64.309 63.200 0.024 0.000 0.887 25 S HN 0.166 nan 8.310 nan 0.000 0.516 26 S N 3.261 119.050 115.700 0.148 0.000 2.411 26 S HA 0.505 4.978 4.470 0.006 0.000 0.294 26 S C -0.610 174.096 174.600 0.178 0.000 1.115 26 S CA -0.680 57.585 58.200 0.109 0.000 1.071 26 S CB -0.312 62.922 63.200 0.056 0.000 0.967 26 S HN 0.654 nan 8.310 nan 0.000 0.488 27 Y N 0.070 120.374 120.300 0.007 0.000 2.597 27 Y HA 0.742 5.296 4.550 0.006 0.000 0.340 27 Y C -0.858 175.052 175.900 0.017 0.000 1.097 27 Y CA -1.402 56.707 58.100 0.014 0.000 1.037 27 Y CB 1.025 39.488 38.460 0.004 0.000 1.305 27 Y HN 0.599 nan 8.280 nan 0.000 0.463 28 E N 1.016 121.235 120.200 0.032 0.000 2.277 28 E HA 0.605 4.959 4.350 0.006 0.000 0.266 28 E C -1.514 175.147 176.600 0.102 0.000 0.901 28 E CA -1.072 55.307 56.400 -0.035 0.000 0.782 28 E CB 2.960 32.654 29.700 -0.009 0.000 1.228 28 E HN 0.768 nan 8.360 nan 0.000 0.424 29 E N 0.987 121.224 120.200 0.062 0.000 2.227 29 E HA 0.306 4.659 4.350 0.006 0.000 0.268 29 E C -1.162 175.433 176.600 -0.009 0.000 0.907 29 E CA -0.965 55.483 56.400 0.079 0.000 0.786 29 E CB 2.407 32.183 29.700 0.127 0.000 1.191 29 E HN 0.288 nan 8.360 nan 0.000 0.411 30 K N 2.560 122.920 120.400 -0.067 0.000 2.425 30 K HA 0.305 4.628 4.320 0.006 0.000 0.259 30 K C -0.771 175.654 176.600 -0.292 0.000 0.978 30 K CA -0.481 55.675 56.287 -0.219 0.000 0.883 30 K CB 0.773 33.132 32.500 -0.235 0.000 1.110 30 K HN 0.320 nan 8.250 nan 0.000 0.436 31 R N 4.121 124.470 120.500 -0.252 0.000 2.346 31 R HA 0.167 4.510 4.340 0.006 0.000 0.309 31 R C -0.860 175.338 176.300 -0.171 0.000 1.119 31 R CA -0.656 55.365 56.100 -0.133 0.000 1.112 31 R CB 0.343 30.640 30.300 -0.005 0.000 1.132 31 R HN 0.468 nan 8.270 nan 0.000 0.538 32 Y N 0.961 121.199 120.300 -0.103 0.000 2.497 32 Y HA 0.135 4.689 4.550 0.006 0.000 0.334 32 Y C 1.046 177.043 175.900 0.161 0.000 1.199 32 Y CA -0.072 57.996 58.100 -0.054 0.000 1.425 32 Y CB 0.632 38.873 38.460 -0.365 0.000 1.291 32 Y HN 0.493 nan 8.280 nan 0.000 0.562 33 A N 4.855 127.886 122.820 0.352 0.000 2.312 33 A HA 0.681 5.005 4.320 0.006 0.000 0.328 33 A C -0.573 177.270 177.584 0.432 0.000 1.158 33 A CA -0.914 51.319 52.037 0.327 0.000 0.821 33 A CB 0.948 20.057 19.000 0.182 0.000 1.170 33 A HN 0.850 nan 8.150 nan 0.000 0.490 34 M N 2.310 122.081 119.600 0.285 0.000 2.404 34 M HA 0.567 5.050 4.480 0.006 0.000 0.338 34 M C 0.469 176.840 176.300 0.118 0.000 1.150 34 M CA -0.296 55.093 55.300 0.148 0.000 1.016 34 M CB 1.392 33.872 32.600 -0.199 0.000 1.672 34 M HN 0.816 nan 8.290 nan 0.000 0.448 35 G N 2.234 111.105 108.800 0.118 0.000 2.616 35 G HA2 0.256 4.220 3.960 0.006 0.000 0.268 35 G HA3 0.256 4.220 3.960 0.006 0.000 0.268 35 G C -0.697 174.228 174.900 0.043 0.000 1.213 35 G CA -0.613 44.528 45.100 0.067 0.000 0.926 35 G HN 0.739 nan 8.290 nan 0.000 0.523 36 D N -0.284 120.087 120.400 -0.048 0.000 2.377 36 D HA 0.428 5.072 4.640 0.006 0.000 0.245 36 D C 0.945 176.929 176.300 -0.527 0.000 1.196 36 D CA 0.190 54.091 54.000 -0.165 0.000 0.962 36 D CB 0.968 41.693 40.800 -0.124 0.000 1.127 36 D HN 0.507 nan 8.370 nan 0.000 0.471 37 A N 1.265 123.587 122.820 -0.829 0.000 2.507 37 A HA 0.226 4.549 4.320 0.006 0.000 0.235 37 A C -1.300 175.989 177.584 -0.492 0.000 1.070 37 A CA -0.527 50.826 52.037 -1.141 0.000 0.768 37 A CB -0.081 18.558 19.000 -0.602 0.000 1.011 37 A HN 0.468 nan 8.150 nan 0.000 0.502 38 P HA 0.034 nan 4.420 nan 0.000 0.252 38 P C 0.113 177.237 177.300 -0.293 0.000 1.218 38 P CA 0.725 63.615 63.100 -0.349 0.000 0.807 38 P CB 0.315 31.937 31.700 -0.129 0.000 1.072 39 D N -1.162 119.086 120.400 -0.254 0.000 2.346 39 D HA -0.134 4.510 4.640 0.006 0.000 0.206 39 D C 0.106 176.459 176.300 0.089 0.000 1.001 39 D CA -0.275 53.701 54.000 -0.040 0.000 0.871 39 D CB -1.153 39.635 40.800 -0.021 0.000 0.943 39 D HN 0.077 nan 8.370 nan 0.000 0.518 40 Y N 1.707 122.002 120.300 -0.008 0.000 2.986 40 Y HA -0.246 4.308 4.550 0.006 0.000 0.200 40 Y C 0.073 175.974 175.900 0.000 0.000 1.324 40 Y CA 0.131 58.216 58.100 -0.024 0.000 0.825 40 Y CB -2.354 36.075 38.460 -0.052 0.000 1.251 40 Y HN 0.073 nan 8.280 nan 0.000 0.413 41 D N 1.118 121.596 120.400 0.130 0.000 2.493 41 D HA 0.139 4.783 4.640 0.006 0.000 0.240 41 D C 0.789 177.202 176.300 0.188 0.000 1.142 41 D CA 0.146 54.225 54.000 0.132 0.000 0.872 41 D CB 0.702 41.560 40.800 0.098 0.000 1.173 41 D HN 0.441 nan 8.370 nan 0.000 0.467 42 R N 1.817 122.452 120.500 0.226 0.000 2.543 42 R HA 0.081 4.425 4.340 0.006 0.000 0.323 42 R C 1.863 178.368 176.300 0.342 0.000 1.002 42 R CA 0.245 56.575 56.100 0.384 0.000 1.106 42 R CB 0.274 30.844 30.300 0.450 0.000 1.280 42 R HN 0.501 nan 8.270 nan 0.000 0.549 43 S N 0.691 116.524 115.700 0.221 0.000 2.419 43 S HA -0.302 4.171 4.470 0.006 0.000 0.235 43 S C 1.958 176.657 174.600 0.166 0.000 1.019 43 S CA 1.266 59.557 58.200 0.151 0.000 0.982 43 S CB -0.029 63.236 63.200 0.109 0.000 0.789 43 S HN 0.433 nan 8.310 nan 0.000 0.490 44 Q N -0.146 119.804 119.800 0.250 0.000 2.135 44 Q HA -0.152 4.191 4.340 0.006 0.000 0.204 44 Q C 1.936 178.152 176.000 0.360 0.000 0.981 44 Q CA 1.658 57.646 55.803 0.307 0.000 0.856 44 Q CB -0.301 28.658 28.738 0.368 0.000 0.902 44 Q HN 0.916 nan 8.270 nan 0.000 0.425 45 W N 0.235 121.518 121.300 -0.028 0.000 2.480 45 W HA -0.087 4.576 4.660 0.005 0.000 0.299 45 W C 1.405 177.775 176.519 -0.249 0.000 1.187 45 W CA 0.308 57.350 57.345 -0.505 0.000 1.347 45 W CB -0.096 28.886 29.460 -0.796 0.000 1.121 45 W HN 0.125 nan 8.180 nan 0.000 0.533 46 L N 1.611 122.635 121.223 -0.331 0.000 2.127 46 L HA -0.290 4.054 4.340 0.006 0.000 0.211 46 L C 2.109 178.809 176.870 -0.283 0.000 1.089 46 L CA 1.251 55.837 54.840 -0.422 0.000 0.757 46 L CB -0.980 41.009 42.059 -0.115 0.000 0.899 46 L HN 0.057 nan 8.230 nan 0.000 0.434 47 N N 0.496 119.115 118.700 -0.136 0.000 2.223 47 N HA -0.178 4.565 4.740 0.006 0.000 0.185 47 N C 1.346 176.792 175.510 -0.107 0.000 1.016 47 N CA 1.379 54.392 53.050 -0.063 0.000 0.863 47 N CB 0.005 38.503 38.487 0.017 0.000 0.983 47 N HN 0.616 nan 8.380 nan 0.000 0.429 48 E N -0.592 119.488 120.200 -0.200 0.000 2.562 48 E HA 0.100 4.453 4.350 0.006 0.000 0.214 48 E C 1.337 177.636 176.600 -0.501 0.000 0.979 48 E CA -0.200 56.076 56.400 -0.208 0.000 1.002 48 E CB 0.229 29.914 29.700 -0.025 0.000 1.048 48 E HN 0.132 nan 8.360 nan 0.000 0.488 49 K N 1.319 121.119 120.400 -1.000 0.000 2.059 49 K HA -0.154 4.170 4.320 0.006 0.000 0.212 49 K C 0.555 176.504 176.600 -1.085 0.000 1.050 49 K CA 1.602 56.934 56.287 -1.591 0.000 0.927 49 K CB -0.154 31.117 32.500 -2.049 0.000 0.714 49 K HN 0.133 nan 8.250 nan 0.000 0.447 50 F N 0.455 120.191 119.950 -0.357 0.000 2.645 50 F HA 0.201 4.732 4.527 0.005 0.000 0.300 50 F C 1.020 176.720 175.800 -0.167 0.000 1.115 50 F CA -0.146 57.725 58.000 -0.216 0.000 1.355 50 F CB 0.705 39.602 39.000 -0.173 0.000 1.026 50 F HN -0.130 nan 8.300 nan 0.000 0.536 51 K N -0.044 120.308 120.400 -0.080 0.000 2.402 51 K HA 0.343 4.667 4.320 0.006 0.000 0.204 51 K C 1.145 177.697 176.600 -0.081 0.000 1.056 51 K CA 0.272 56.526 56.287 -0.056 0.000 1.069 51 K CB 0.646 33.114 32.500 -0.053 0.000 0.888 51 K HN 0.393 nan 8.250 nan 0.000 0.546 52 L N 0.017 121.159 121.223 -0.135 0.000 2.607 52 L HA 0.196 4.540 4.340 0.006 0.000 0.228 52 L C 0.936 177.733 176.870 -0.123 0.000 1.123 52 L CA 0.342 55.089 54.840 -0.155 0.000 0.890 52 L CB 0.022 41.905 42.059 -0.294 0.000 1.103 52 L HN 0.318 nan 8.230 nan 0.000 0.468 53 G N 0.671 109.418 108.800 -0.089 0.000 2.143 53 G HA2 -0.266 3.697 3.960 0.006 0.000 0.248 53 G HA3 -0.266 3.697 3.960 0.006 0.000 0.248 53 G C 0.215 175.073 174.900 -0.069 0.000 0.991 53 G CA -0.203 44.858 45.100 -0.065 0.000 0.689 53 G HN 0.218 nan 8.290 nan 0.000 0.522 54 L N 0.559 121.732 121.223 -0.082 0.000 2.380 54 L HA 0.260 4.603 4.340 0.006 0.000 0.273 54 L C 1.386 178.226 176.870 -0.050 0.000 1.138 54 L CA -0.625 54.184 54.840 -0.052 0.000 0.832 54 L CB 0.513 42.540 42.059 -0.054 0.000 1.124 54 L HN 0.040 nan 8.230 nan 0.000 0.454 55 D N 2.296 122.666 120.400 -0.049 0.000 2.097 55 D HA -0.114 4.529 4.640 0.006 0.000 0.195 55 D C 0.082 176.164 176.300 -0.364 0.000 0.989 55 D CA 1.961 55.834 54.000 -0.211 0.000 0.827 55 D CB 0.121 40.818 40.800 -0.172 0.000 0.966 55 D HN 0.276 nan 8.370 nan 0.000 0.456 56 F N 0.596 120.571 119.950 0.042 0.000 2.564 56 F HA 0.316 4.846 4.527 0.006 0.000 0.368 56 F C -2.332 173.509 175.800 0.067 0.000 1.127 56 F CA -2.153 55.885 58.000 0.063 0.000 1.170 56 F CB 1.731 40.765 39.000 0.057 0.000 1.397 56 F HN -0.349 nan 8.300 nan 0.000 0.493 57 P HA 0.071 nan 4.420 nan 0.000 0.262 57 P C -0.357 177.079 177.300 0.228 0.000 1.182 57 P CA 0.488 63.641 63.100 0.089 0.000 0.761 57 P CB 0.524 32.070 31.700 -0.256 0.000 0.795 58 N N 2.200 121.101 118.700 0.334 0.000 3.348 58 N HA 0.362 5.106 4.740 0.006 0.000 0.233 58 N C -2.088 173.463 175.510 0.067 0.000 1.440 58 N CA -0.517 52.692 53.050 0.266 0.000 0.887 58 N CB 0.728 39.329 38.487 0.191 0.000 1.410 58 N HN 0.075 nan 8.380 nan 0.000 0.502 59 L N 1.802 122.942 121.223 -0.138 0.000 2.365 59 L HA 0.630 4.973 4.340 0.006 0.000 0.273 59 L C -1.956 175.005 176.870 0.152 0.000 1.000 59 L CA -1.563 53.142 54.840 -0.226 0.000 0.819 59 L CB 2.195 43.801 42.059 -0.756 0.000 1.284 59 L HN 0.476 nan 8.230 nan 0.000 0.418 60 P HA 0.220 nan 4.420 nan 0.000 0.276 60 P C -1.712 175.589 177.300 0.001 0.000 1.261 60 P CA -0.163 62.950 63.100 0.021 0.000 0.800 60 P CB 0.730 32.354 31.700 -0.127 0.000 1.066 61 Y N -1.038 119.254 120.300 -0.013 0.000 2.553 61 Y HA 0.760 5.314 4.550 0.005 0.000 0.347 61 Y C -1.758 174.148 175.900 0.010 0.000 1.019 61 Y CA -1.838 56.263 58.100 0.002 0.000 1.032 61 Y CB 1.030 39.508 38.460 0.030 0.000 1.284 61 Y HN 0.236 nan 8.280 nan 0.000 0.466 62 L N 4.083 125.436 121.223 0.216 0.000 2.381 62 L HA 0.676 5.019 4.340 0.006 0.000 0.274 62 L C -1.762 175.202 176.870 0.156 0.000 0.988 62 L CA -0.769 54.153 54.840 0.136 0.000 0.824 62 L CB 1.548 43.624 42.059 0.030 0.000 1.263 62 L HN 0.660 nan 8.230 nan 0.000 0.410 63 I N 3.760 124.439 120.570 0.182 0.000 2.355 63 I HA 0.356 4.530 4.170 0.006 0.000 0.288 63 I C -0.756 175.407 176.117 0.077 0.000 0.999 63 I CA -0.348 61.016 61.300 0.107 0.000 1.163 63 I CB 1.226 39.301 38.000 0.124 0.000 1.316 63 I HN 0.575 nan 8.210 nan 0.000 0.454 64 D N 5.404 125.821 120.400 0.028 0.000 2.412 64 D HA 0.524 5.168 4.640 0.006 0.000 0.276 64 D C 0.773 177.099 176.300 0.044 0.000 1.196 64 D CA 0.446 54.485 54.000 0.064 0.000 0.905 64 D CB 0.849 41.727 40.800 0.130 0.000 1.081 64 D HN 0.866 nan 8.370 nan 0.000 0.502 65 G N 2.524 111.352 108.800 0.046 0.000 2.565 65 G HA2 -0.363 3.601 3.960 0.006 0.000 0.295 65 G HA3 -0.363 3.601 3.960 0.006 0.000 0.295 65 G C 1.224 176.133 174.900 0.015 0.000 1.165 65 G CA 0.681 45.801 45.100 0.033 0.000 0.977 65 G HN 1.006 nan 8.290 nan 0.000 0.546 66 S N 0.391 116.096 115.700 0.010 0.000 2.527 66 S HA 0.226 4.699 4.470 0.006 0.000 0.222 66 S C 1.197 175.784 174.600 -0.021 0.000 0.985 66 S CA 1.191 59.389 58.200 -0.004 0.000 0.921 66 S CB 0.130 63.330 63.200 -0.000 0.000 0.772 66 S HN 0.691 nan 8.310 nan 0.000 0.529 67 R N 1.971 122.451 120.500 -0.034 0.000 2.267 67 R HA 0.391 4.734 4.340 0.006 0.000 0.319 67 R C -0.644 175.589 176.300 -0.112 0.000 1.067 67 R CA 0.217 56.257 56.100 -0.099 0.000 0.936 67 R CB 0.561 30.754 30.300 -0.179 0.000 1.006 67 R HN 0.320 nan 8.270 nan 0.000 0.452 68 K N 4.534 124.874 120.400 -0.100 0.000 2.463 68 K HA 0.423 4.746 4.320 0.006 0.000 0.255 68 K C -0.779 175.782 176.600 -0.066 0.000 0.942 68 K CA -0.452 55.799 56.287 -0.061 0.000 0.814 68 K CB 1.919 34.395 32.500 -0.040 0.000 1.122 68 K HN 0.367 nan 8.250 nan 0.000 0.425 69 I N 1.600 122.138 120.570 -0.054 0.000 2.646 69 I HA 0.358 4.531 4.170 0.006 0.000 0.299 69 I C 0.259 176.412 176.117 0.060 0.000 1.036 69 I CA -0.687 60.591 61.300 -0.036 0.000 1.074 69 I CB 2.358 40.267 38.000 -0.152 0.000 1.258 69 I HN 0.666 nan 8.210 nan 0.000 0.430 70 T N 0.937 115.540 114.554 0.082 0.000 2.888 70 T HA 0.612 4.966 4.350 0.006 0.000 0.288 70 T C -1.023 173.709 174.700 0.054 0.000 1.063 70 T CA -0.692 61.471 62.100 0.107 0.000 1.010 70 T CB 1.934 70.898 68.868 0.161 0.000 1.214 70 T HN 0.522 nan 8.240 nan 0.000 0.533 71 Q N 0.437 120.264 119.800 0.046 0.000 2.554 71 Q HA -0.125 4.219 4.340 0.006 0.000 0.224 71 Q C 1.231 177.232 176.000 0.001 0.000 1.291 71 Q CA 0.677 56.490 55.803 0.015 0.000 0.526 71 Q CB -1.512 27.219 28.738 -0.011 0.000 0.663 71 Q HN 1.265 nan 8.270 nan 0.000 0.319 72 S N 1.580 117.275 115.700 -0.008 0.000 2.389 72 S HA -0.268 4.206 4.470 0.006 0.000 0.231 72 S C 1.216 175.807 174.600 -0.015 0.000 1.052 72 S CA 1.764 59.946 58.200 -0.030 0.000 1.053 72 S CB -0.032 63.139 63.200 -0.048 0.000 0.886 72 S HN 0.645 nan 8.310 nan 0.000 0.456 73 N N 2.489 121.191 118.700 0.003 0.000 2.188 73 N HA 0.124 4.867 4.740 0.006 0.000 0.184 73 N C 1.962 177.459 175.510 -0.022 0.000 1.018 73 N CA 1.372 54.433 53.050 0.017 0.000 0.858 73 N CB -0.919 37.592 38.487 0.041 0.000 0.989 73 N HN 0.643 nan 8.380 nan 0.000 0.426 74 A N 0.975 123.784 122.820 -0.019 0.000 1.930 74 A HA -0.010 4.314 4.320 0.006 0.000 0.217 74 A C 2.296 179.874 177.584 -0.010 0.000 1.175 74 A CA 0.708 52.732 52.037 -0.021 0.000 0.627 74 A CB -0.513 18.480 19.000 -0.012 0.000 0.815 74 A HN 0.186 nan 8.150 nan 0.000 0.443 75 I N -0.671 119.892 120.570 -0.012 0.000 2.252 75 I HA -0.260 3.913 4.170 0.006 0.000 0.245 75 I C 2.618 178.727 176.117 -0.013 0.000 1.102 75 I CA 1.066 62.371 61.300 0.009 0.000 1.385 75 I CB -0.279 37.708 38.000 -0.021 0.000 1.064 75 I HN 0.268 nan 8.210 nan 0.000 0.414 76 M N 0.148 119.704 119.600 -0.074 0.000 2.117 76 M HA -0.184 4.300 4.480 0.006 0.000 0.262 76 M C 2.425 178.521 176.300 -0.340 0.000 1.065 76 M CA 1.817 57.028 55.300 -0.148 0.000 1.114 76 M CB -1.172 31.403 32.600 -0.041 0.000 1.361 76 M HN 0.204 nan 8.290 nan 0.000 0.408 77 R N -1.281 118.993 120.500 -0.376 0.000 2.092 77 R HA -0.172 4.172 4.340 0.006 0.000 0.231 77 R C 2.209 178.364 176.300 -0.241 0.000 1.119 77 R CA 1.285 57.101 56.100 -0.472 0.000 0.970 77 R CB -0.602 29.511 30.300 -0.311 0.000 0.864 77 R HN 0.332 nan 8.270 nan 0.000 0.440 78 Y N 1.612 121.787 120.300 -0.208 0.000 2.128 78 Y HA -0.193 4.360 4.550 0.005 0.000 0.284 78 Y C 1.835 177.645 175.900 -0.150 0.000 1.154 78 Y CA 1.521 59.534 58.100 -0.145 0.000 1.149 78 Y CB -0.232 38.170 38.460 -0.097 0.000 0.976 78 Y HN -0.062 nan 8.280 nan 0.000 0.505 79 L N -0.533 120.558 121.223 -0.220 0.000 2.156 79 L HA -0.099 4.245 4.340 0.006 0.000 0.208 79 L C 2.739 179.493 176.870 -0.195 0.000 1.095 79 L CA 0.813 55.522 54.840 -0.219 0.000 0.770 79 L CB -0.863 41.141 42.059 -0.093 0.000 0.914 79 L HN 0.326 nan 8.230 nan 0.000 0.439 80 A N 0.394 123.066 122.820 -0.246 0.000 1.858 80 A HA -0.187 4.136 4.320 0.006 0.000 0.216 80 A C 2.401 179.861 177.584 -0.206 0.000 1.190 80 A CA 1.331 53.252 52.037 -0.194 0.000 0.617 80 A CB -0.432 18.387 19.000 -0.300 0.000 0.827 80 A HN 0.282 nan 8.150 nan 0.000 0.443 81 R N -0.462 119.879 120.500 -0.265 0.000 2.091 81 R HA -0.155 4.188 4.340 0.006 0.000 0.238 81 R C 2.361 178.405 176.300 -0.425 0.000 1.136 81 R CA 1.652 57.597 56.100 -0.259 0.000 0.959 81 R CB -0.346 29.825 30.300 -0.214 0.000 0.856 81 R HN 0.597 nan 8.270 nan 0.000 0.437 82 K N -0.018 120.052 120.400 -0.550 0.000 2.097 82 K HA -0.157 4.166 4.320 0.006 0.000 0.206 82 K C 1.189 177.209 176.600 -0.967 0.000 1.049 82 K CA 1.333 57.173 56.287 -0.744 0.000 0.933 82 K CB 0.106 32.096 32.500 -0.849 0.000 0.717 82 K HN 0.336 nan 8.250 nan 0.000 0.442 83 H N -1.136 117.649 119.070 -0.474 0.000 2.594 83 H HA 0.087 4.647 4.556 0.006 0.000 0.279 83 H C -0.485 174.665 175.328 -0.298 0.000 1.042 83 H CA 0.113 55.939 56.048 -0.370 0.000 1.177 83 H CB 0.465 30.121 29.762 -0.178 0.000 1.524 83 H HN 0.284 nan 8.280 nan 0.000 0.537 84 H N -0.118 118.958 119.070 0.011 0.000 2.819 84 H HA -0.133 4.426 4.556 0.005 0.000 0.315 84 H C 0.384 175.751 175.328 0.066 0.000 1.242 84 H CA 0.403 56.467 56.048 0.026 0.000 1.157 84 H CB -2.048 27.730 29.762 0.026 0.000 1.451 84 H HN 0.362 nan 8.280 nan 0.000 0.430 85 L N -0.415 120.876 121.223 0.112 0.000 3.110 85 L HA 0.215 4.559 4.340 0.006 0.000 0.266 85 L C 0.705 177.708 176.870 0.221 0.000 1.257 85 L CA 0.005 54.933 54.840 0.146 0.000 1.038 85 L CB 0.696 42.821 42.059 0.110 0.000 1.395 85 L HN 0.214 nan 8.230 nan 0.000 0.566 86 C N -0.187 119.229 119.300 0.192 0.000 2.345 86 C HA 0.676 5.139 4.460 0.006 0.000 0.370 86 C C 1.363 176.460 174.990 0.179 0.000 1.209 86 C CA -0.759 58.403 59.018 0.241 0.000 2.133 86 C CB 1.219 29.048 27.740 0.147 0.000 2.293 86 C HN 0.541 nan 8.230 nan 0.000 0.544 87 G N 0.525 109.427 108.800 0.171 0.000 2.544 87 G HA2 0.273 4.236 3.960 0.006 0.000 0.242 87 G HA3 0.273 4.236 3.960 0.006 0.000 0.242 87 G C 0.225 175.186 174.900 0.103 0.000 1.247 87 G CA 0.020 45.194 45.100 0.123 0.000 0.840 87 G HN 0.907 nan 8.290 nan 0.000 0.578 88 E N -0.877 119.373 120.200 0.084 0.000 2.431 88 E HA 0.090 4.444 4.350 0.006 0.000 0.200 88 E C 1.208 177.841 176.600 0.054 0.000 0.995 88 E CA 0.507 56.947 56.400 0.067 0.000 0.915 88 E CB 0.634 30.369 29.700 0.058 0.000 0.930 88 E HN 0.618 nan 8.360 nan 0.000 0.496 89 T N -2.253 112.334 114.554 0.056 0.000 2.910 89 T HA 0.267 4.621 4.350 0.006 0.000 0.287 89 T C 0.830 175.561 174.700 0.051 0.000 1.050 89 T CA -0.770 61.358 62.100 0.046 0.000 1.011 89 T CB 1.953 70.846 68.868 0.040 0.000 1.195 89 T HN -0.242 nan 8.240 nan 0.000 0.540 90 E N 0.416 120.642 120.200 0.044 0.000 2.085 90 E HA -0.185 4.169 4.350 0.006 0.000 0.194 90 E C 1.902 178.533 176.600 0.052 0.000 0.994 90 E CA 2.035 58.462 56.400 0.046 0.000 0.801 90 E CB -0.269 29.453 29.700 0.037 0.000 0.743 90 E HN 0.844 nan 8.360 nan 0.000 0.453 91 E N 0.026 120.254 120.200 0.047 0.000 2.077 91 E HA -0.218 4.135 4.350 0.006 0.000 0.193 91 E C 1.851 178.491 176.600 0.066 0.000 0.989 91 E CA 1.362 57.791 56.400 0.049 0.000 0.800 91 E CB -0.066 29.654 29.700 0.032 0.000 0.746 91 E HN 0.377 nan 8.360 nan 0.000 0.452 92 E N 0.026 120.266 120.200 0.068 0.000 2.106 92 E HA -0.145 4.208 4.350 0.006 0.000 0.192 92 E C 2.280 178.940 176.600 0.101 0.000 0.984 92 E CA 0.635 57.087 56.400 0.087 0.000 0.806 92 E CB 0.023 29.774 29.700 0.086 0.000 0.750 92 E HN 0.208 nan 8.360 nan 0.000 0.458 93 R N 0.516 121.071 120.500 0.092 0.000 2.083 93 R HA -0.139 4.204 4.340 0.006 0.000 0.237 93 R C 2.422 178.779 176.300 0.096 0.000 1.137 93 R CA 1.309 57.468 56.100 0.098 0.000 0.951 93 R CB -0.415 29.936 30.300 0.086 0.000 0.851 93 R HN 0.195 nan 8.270 nan 0.000 0.434 94 I N 0.445 121.068 120.570 0.088 0.000 2.179 94 I HA -0.288 3.885 4.170 0.006 0.000 0.242 94 I C 2.553 178.743 176.117 0.121 0.000 1.088 94 I CA 1.417 62.770 61.300 0.088 0.000 1.357 94 I CB -0.274 37.773 38.000 0.078 0.000 1.051 94 I HN 0.145 nan 8.210 nan 0.000 0.409 95 R N 0.711 121.315 120.500 0.174 0.000 2.083 95 R HA -0.167 4.176 4.340 0.006 0.000 0.237 95 R C 2.486 178.911 176.300 0.208 0.000 1.137 95 R CA 1.582 57.872 56.100 0.316 0.000 0.951 95 R CB -0.566 29.924 30.300 0.317 0.000 0.851 95 R HN 0.388 nan 8.270 nan 0.000 0.434 96 A N 1.625 124.521 122.820 0.127 0.000 1.883 96 A HA -0.234 4.089 4.320 0.006 0.000 0.217 96 A C 1.594 179.186 177.584 0.013 0.000 1.186 96 A CA 2.008 54.062 52.037 0.029 0.000 0.624 96 A CB -0.549 18.466 19.000 0.026 0.000 0.822 96 A HN 0.199 nan 8.150 nan 0.000 0.444 97 D N 0.094 120.531 120.400 0.061 0.000 2.106 97 D HA -0.167 4.477 4.640 0.006 0.000 0.191 97 D C 1.865 178.164 176.300 -0.001 0.000 0.997 97 D CA 1.503 55.534 54.000 0.051 0.000 0.834 97 D CB -0.431 40.403 40.800 0.057 0.000 0.956 97 D HN 0.544 nan 8.370 nan 0.000 0.448 98 I N 0.280 120.834 120.570 -0.027 0.000 2.142 98 I HA -0.230 3.943 4.170 0.006 0.000 0.240 98 I C 2.498 178.507 176.117 -0.180 0.000 1.078 98 I CA 0.651 61.882 61.300 -0.115 0.000 1.343 98 I CB -0.290 37.611 38.000 -0.166 0.000 1.046 98 I HN -0.098 nan 8.210 nan 0.000 0.405 99 V N 0.862 120.665 119.914 -0.186 0.000 2.287 99 V HA -0.326 3.797 4.120 0.006 0.000 0.248 99 V C 2.520 178.533 176.094 -0.135 0.000 1.053 99 V CA 2.203 64.376 62.300 -0.212 0.000 1.027 99 V CB -0.661 31.062 31.823 -0.166 0.000 0.646 99 V HN 0.507 nan 8.190 nan 0.000 0.447 100 E N 0.335 120.481 120.200 -0.090 0.000 2.065 100 E HA -0.304 4.050 4.350 0.006 0.000 0.201 100 E C 2.071 178.660 176.600 -0.017 0.000 1.016 100 E CA 2.040 58.426 56.400 -0.023 0.000 0.818 100 E CB -0.201 29.537 29.700 0.064 0.000 0.749 100 E HN 0.653 nan 8.360 nan 0.000 0.453 101 N N -0.016 118.665 118.700 -0.032 0.000 2.188 101 N HA -0.181 4.563 4.740 0.006 0.000 0.184 101 N C 1.973 177.450 175.510 -0.055 0.000 1.018 101 N CA 1.191 54.221 53.050 -0.034 0.000 0.858 101 N CB -0.217 38.249 38.487 -0.035 0.000 0.989 101 N HN 0.218 nan 8.380 nan 0.000 0.426 102 Q N 1.383 121.121 119.800 -0.103 0.000 2.079 102 Q HA -0.010 4.334 4.340 0.006 0.000 0.200 102 Q C 1.976 177.952 176.000 -0.041 0.000 0.974 102 Q CA 0.989 56.713 55.803 -0.131 0.000 0.840 102 Q CB -0.256 28.317 28.738 -0.276 0.000 0.898 102 Q HN 0.037 nan 8.270 nan 0.000 0.430 103 V N 0.555 120.460 119.914 -0.015 0.000 2.287 103 V HA -0.320 3.804 4.120 0.006 0.000 0.248 103 V C 2.342 178.462 176.094 0.042 0.000 1.053 103 V CA 2.040 64.357 62.300 0.028 0.000 1.027 103 V CB -0.640 31.167 31.823 -0.026 0.000 0.646 103 V HN 0.514 nan 8.190 nan 0.000 0.447 104 M N 0.432 120.046 119.600 0.024 0.000 2.073 104 M HA -0.216 4.267 4.480 0.006 0.000 0.258 104 M C 1.700 178.027 176.300 0.046 0.000 1.070 104 M CA 2.149 57.471 55.300 0.037 0.000 1.103 104 M CB -0.741 31.874 32.600 0.025 0.000 1.321 104 M HN 0.313 nan 8.290 nan 0.000 0.405 105 D N -0.012 120.402 120.400 0.023 0.000 2.116 105 D HA -0.175 4.468 4.640 0.006 0.000 0.193 105 D C 1.677 178.022 176.300 0.074 0.000 0.998 105 D CA 1.877 55.894 54.000 0.028 0.000 0.836 105 D CB -0.641 40.151 40.800 -0.013 0.000 0.951 105 D HN 0.612 nan 8.370 nan 0.000 0.449 106 N N -0.167 118.585 118.700 0.087 0.000 2.244 106 N HA -0.107 4.636 4.740 0.006 0.000 0.183 106 N C 1.836 177.525 175.510 0.298 0.000 1.016 106 N CA 0.382 53.535 53.050 0.172 0.000 0.866 106 N CB 0.135 38.673 38.487 0.084 0.000 0.980 106 N HN 0.066 nan 8.380 nan 0.000 0.430 107 R N 0.657 121.284 120.500 0.212 0.000 2.066 107 R HA -0.027 4.316 4.340 0.006 0.000 0.232 107 R C 1.893 178.296 176.300 0.171 0.000 1.131 107 R CA 1.169 57.397 56.100 0.213 0.000 0.955 107 R CB 0.029 30.422 30.300 0.154 0.000 0.851 107 R HN 0.146 nan 8.270 nan 0.000 0.432 108 M N 0.612 120.281 119.600 0.116 0.000 2.149 108 M HA -0.182 4.301 4.480 0.006 0.000 0.261 108 M C 2.054 178.393 176.300 0.065 0.000 1.064 108 M CA 1.687 57.029 55.300 0.069 0.000 1.102 108 M CB -0.876 31.750 32.600 0.044 0.000 1.369 108 M HN 0.242 nan 8.290 nan 0.000 0.408 109 Q N -0.064 119.811 119.800 0.124 0.000 2.084 109 Q HA -0.161 4.183 4.340 0.006 0.000 0.202 109 Q C 2.116 178.146 176.000 0.050 0.000 0.978 109 Q CA 1.126 57.029 55.803 0.166 0.000 0.844 109 Q CB -0.303 28.622 28.738 0.310 0.000 0.898 109 Q HN 0.314 nan 8.270 nan 0.000 0.426 110 L N 0.457 121.702 121.223 0.037 0.000 2.046 110 L HA -0.144 4.199 4.340 0.006 0.000 0.208 110 L C 1.926 178.631 176.870 -0.275 0.000 1.077 110 L CA 1.527 56.194 54.840 -0.287 0.000 0.747 110 L CB -0.319 41.649 42.059 -0.152 0.000 0.896 110 L HN 0.193 nan 8.230 nan 0.000 0.432 111 I N -0.721 119.786 120.570 -0.106 0.000 2.163 111 I HA -0.361 3.813 4.170 0.006 0.000 0.243 111 I C 2.474 178.520 176.117 -0.119 0.000 1.085 111 I CA 1.792 62.991 61.300 -0.168 0.000 1.347 111 I CB -0.313 37.649 38.000 -0.064 0.000 1.044 111 I HN 0.293 nan 8.210 nan 0.000 0.408 112 M N -0.558 118.985 119.600 -0.096 0.000 2.149 112 M HA -0.206 4.277 4.480 0.006 0.000 0.261 112 M C 2.454 178.716 176.300 -0.063 0.000 1.064 112 M CA 1.759 57.022 55.300 -0.062 0.000 1.102 112 M CB -1.230 31.351 32.600 -0.032 0.000 1.369 112 M HN 0.299 nan 8.290 nan 0.000 0.408 113 L N 1.359 122.483 121.223 -0.165 0.000 2.005 113 L HA -0.078 4.265 4.340 0.006 0.000 0.207 113 L C 2.418 179.303 176.870 0.025 0.000 1.072 113 L CA 1.898 56.638 54.840 -0.166 0.000 0.744 113 L CB -0.901 40.816 42.059 -0.570 0.000 0.895 113 L HN 0.361 nan 8.230 nan 0.000 0.433 114 C N -0.883 118.350 119.300 -0.111 0.000 2.422 114 C HA -0.088 4.376 4.460 0.006 0.000 0.286 114 C C 1.989 176.775 174.990 -0.339 0.000 1.412 114 C CA 0.242 59.119 59.018 -0.234 0.000 1.786 114 C CB -1.661 25.800 27.740 -0.465 0.000 1.835 114 C HN 0.590 nan 8.230 nan 0.000 0.533 115 Y N -0.053 120.094 120.300 -0.255 0.000 2.485 115 Y HA 0.258 4.812 4.550 0.006 0.000 0.260 115 Y C 0.979 176.819 175.900 -0.100 0.000 1.173 115 Y CA -0.235 57.746 58.100 -0.198 0.000 1.252 115 Y CB -0.439 37.888 38.460 -0.221 0.000 1.123 115 Y HN 0.218 nan 8.280 nan 0.000 0.524 116 N N 1.733 120.477 118.700 0.074 0.000 2.430 116 N HA 0.074 4.817 4.740 0.006 0.000 0.265 116 N C -2.092 173.467 175.510 0.082 0.000 1.100 116 N CA -1.822 51.270 53.050 0.070 0.000 0.961 116 N CB 1.608 40.135 38.487 0.067 0.000 1.075 116 N HN -0.027 nan 8.380 nan 0.000 0.478 117 P HA -0.069 nan 4.420 nan 0.000 0.218 117 P C -0.027 177.320 177.300 0.079 0.000 1.146 117 P CA 1.129 64.262 63.100 0.055 0.000 0.813 117 P CB 0.335 32.059 31.700 0.040 0.000 0.778 118 D N -2.506 117.940 120.400 0.076 0.000 2.325 118 D HA 0.044 4.688 4.640 0.006 0.000 0.225 118 D C 1.266 177.611 176.300 0.075 0.000 1.096 118 D CA -0.261 53.778 54.000 0.064 0.000 0.844 118 D CB -0.662 40.157 40.800 0.032 0.000 0.925 118 D HN 0.054 nan 8.370 nan 0.000 0.513 119 F N 2.356 122.297 119.950 -0.016 0.000 2.064 119 F HA -0.386 4.144 4.527 0.006 0.000 0.292 119 F C 2.122 177.921 175.800 -0.001 0.000 1.107 119 F CA 2.091 60.080 58.000 -0.019 0.000 1.243 119 F CB 0.039 39.027 39.000 -0.019 0.000 0.949 119 F HN -0.094 nan 8.300 nan 0.000 0.506 120 E N 0.099 120.267 120.200 -0.054 0.000 2.110 120 E HA -0.179 4.174 4.350 0.006 0.000 0.193 120 E C 2.069 178.576 176.600 -0.154 0.000 0.988 120 E CA 1.695 58.012 56.400 -0.139 0.000 0.804 120 E CB -0.166 29.559 29.700 0.041 0.000 0.745 120 E HN 0.513 nan 8.360 nan 0.000 0.458 121 K N -0.752 119.596 120.400 -0.087 0.000 2.262 121 K HA -0.019 4.304 4.320 0.006 0.000 0.200 121 K C 1.974 178.530 176.600 -0.075 0.000 1.049 121 K CA 0.559 56.810 56.287 -0.061 0.000 0.979 121 K CB 0.147 32.634 32.500 -0.022 0.000 0.773 121 K HN -0.021 nan 8.250 nan 0.000 0.474 122 Q N 1.447 121.185 119.800 -0.105 0.000 2.269 122 Q HA -0.015 4.329 4.340 0.006 0.000 0.201 122 Q C 1.708 177.644 176.000 -0.107 0.000 0.946 122 Q CA 1.122 56.875 55.803 -0.083 0.000 0.877 122 Q CB 0.208 28.900 28.738 -0.077 0.000 0.963 122 Q HN 0.081 nan 8.270 nan 0.000 0.472 123 K N 0.027 120.271 120.400 -0.259 0.000 2.059 123 K HA -0.178 4.146 4.320 0.006 0.000 0.212 123 K C -1.014 175.570 176.600 -0.026 0.000 1.050 123 K CA 1.780 57.919 56.287 -0.246 0.000 0.927 123 K CB -0.706 31.496 32.500 -0.498 0.000 0.714 123 K HN 0.190 nan 8.250 nan 0.000 0.447 124 P HA -0.164 nan 4.420 nan 0.000 0.215 124 P C 0.680 177.999 177.300 0.033 0.000 1.157 124 P CA 1.302 64.402 63.100 0.000 0.000 0.868 124 P CB -0.002 31.688 31.700 -0.018 0.000 0.788 125 E N -1.265 118.956 120.200 0.035 0.000 2.110 125 E HA -0.176 4.177 4.350 0.006 0.000 0.193 125 E C 1.912 178.558 176.600 0.076 0.000 0.988 125 E CA 0.977 57.403 56.400 0.044 0.000 0.804 125 E CB -1.153 28.570 29.700 0.040 0.000 0.745 125 E HN 0.330 nan 8.360 nan 0.000 0.458 126 F N 1.217 121.148 119.950 -0.031 0.000 2.163 126 F HA -0.072 4.459 4.527 0.005 0.000 0.297 126 F C 2.132 177.945 175.800 0.021 0.000 1.094 126 F CA 0.846 58.832 58.000 -0.023 0.000 1.290 126 F CB -0.176 38.782 39.000 -0.070 0.000 1.017 126 F HN -0.097 nan 8.300 nan 0.000 0.483 127 L N 0.406 121.725 121.223 0.159 0.000 2.043 127 L HA -0.311 4.033 4.340 0.006 0.000 0.212 127 L C 2.393 179.251 176.870 -0.019 0.000 1.075 127 L CA 1.840 56.737 54.840 0.095 0.000 0.752 127 L CB -0.804 41.332 42.059 0.128 0.000 0.891 127 L HN 0.089 nan 8.230 nan 0.000 0.432 128 K N -0.551 119.835 120.400 -0.024 0.000 2.152 128 K HA -0.184 4.140 4.320 0.006 0.000 0.206 128 K C 2.073 178.629 176.600 -0.074 0.000 1.048 128 K CA 1.878 58.145 56.287 -0.032 0.000 0.933 128 K CB -0.334 32.153 32.500 -0.021 0.000 0.721 128 K HN 0.510 nan 8.250 nan 0.000 0.447 129 T N -0.915 113.542 114.554 -0.162 0.000 3.055 129 T HA 0.013 4.366 4.350 0.006 0.000 0.265 129 T C 1.791 176.363 174.700 -0.213 0.000 1.111 129 T CA 0.405 62.381 62.100 -0.206 0.000 1.118 129 T CB -0.284 68.406 68.868 -0.298 0.000 0.909 129 T HN 0.079 nan 8.240 nan 0.000 0.501 130 I N 2.017 122.467 120.570 -0.200 0.000 2.163 130 I HA -0.052 4.121 4.170 0.006 0.000 0.243 130 I C -0.518 175.587 176.117 -0.020 0.000 1.085 130 I CA 1.102 62.344 61.300 -0.098 0.000 1.347 130 I CB -1.202 36.824 38.000 0.043 0.000 1.044 130 I HN 0.247 nan 8.210 nan 0.000 0.408 131 P HA -0.187 nan 4.420 nan 0.000 0.218 131 P C 1.443 178.793 177.300 0.083 0.000 1.149 131 P CA 1.390 64.581 63.100 0.151 0.000 0.817 131 P CB -0.007 31.785 31.700 0.153 0.000 0.785 132 E N 0.389 120.587 120.200 -0.003 0.000 2.072 132 E HA -0.184 4.169 4.350 0.006 0.000 0.191 132 E C 1.773 178.301 176.600 -0.119 0.000 0.985 132 E CA 1.144 57.516 56.400 -0.047 0.000 0.801 132 E CB -0.166 29.499 29.700 -0.058 0.000 0.750 132 E HN 0.104 nan 8.360 nan 0.000 0.452 133 K N -0.181 120.128 120.400 -0.151 0.000 2.063 133 K HA -0.149 4.175 4.320 0.006 0.000 0.208 133 K C 2.190 178.685 176.600 -0.174 0.000 1.048 133 K CA 1.665 57.835 56.287 -0.195 0.000 0.928 133 K CB -0.083 32.270 32.500 -0.246 0.000 0.713 133 K HN 0.226 nan 8.250 nan 0.000 0.442 134 M N 0.965 120.427 119.600 -0.229 0.000 2.132 134 M HA -0.116 4.367 4.480 0.006 0.000 0.263 134 M C 2.167 178.019 176.300 -0.747 0.000 1.065 134 M CA 1.488 56.540 55.300 -0.412 0.000 1.122 134 M CB -0.765 31.549 32.600 -0.477 0.000 1.365 134 M HN 0.067 nan 8.290 nan 0.000 0.411 135 K N 0.950 120.941 120.400 -0.681 0.000 2.074 135 K HA -0.141 4.182 4.320 0.006 0.000 0.209 135 K C 1.976 178.442 176.600 -0.223 0.000 1.048 135 K CA 1.262 57.303 56.287 -0.410 0.000 0.926 135 K CB -0.168 32.329 32.500 -0.004 0.000 0.713 135 K HN 0.255 nan 8.250 nan 0.000 0.444 136 L N -0.240 120.857 121.223 -0.209 0.000 2.046 136 L HA -0.212 4.131 4.340 0.006 0.000 0.208 136 L C 2.269 179.031 176.870 -0.180 0.000 1.077 136 L CA 1.385 56.102 54.840 -0.205 0.000 0.747 136 L CB -0.512 41.364 42.059 -0.306 0.000 0.896 136 L HN 0.246 nan 8.230 nan 0.000 0.432 137 Y N -0.997 119.214 120.300 -0.148 0.000 2.242 137 Y HA -0.226 4.328 4.550 0.006 0.000 0.291 137 Y C 3.056 178.963 175.900 0.013 0.000 1.137 137 Y CA 1.579 59.674 58.100 -0.008 0.000 1.181 137 Y CB -0.539 37.879 38.460 -0.069 0.000 0.989 137 Y HN 0.106 nan 8.280 nan 0.000 0.527 138 S N 0.084 115.774 115.700 -0.016 0.000 2.353 138 S HA -0.234 4.239 4.470 0.006 0.000 0.222 138 S C 1.872 176.483 174.600 0.018 0.000 1.035 138 S CA 1.859 60.040 58.200 -0.031 0.000 1.025 138 S CB -0.256 62.871 63.200 -0.121 0.000 0.902 138 S HN 0.556 nan 8.310 nan 0.000 0.440 139 E N -0.584 119.631 120.200 0.025 0.000 2.150 139 E HA -0.090 4.264 4.350 0.006 0.000 0.193 139 E C 1.744 178.373 176.600 0.048 0.000 0.985 139 E CA 1.002 57.422 56.400 0.033 0.000 0.814 139 E CB -0.244 29.476 29.700 0.033 0.000 0.752 139 E HN 0.637 nan 8.360 nan 0.000 0.466 140 F N 1.298 121.215 119.950 -0.055 0.000 2.146 140 F HA -0.159 4.371 4.527 0.004 0.000 0.298 140 F C 2.017 177.769 175.800 -0.079 0.000 1.096 140 F CA 0.907 58.885 58.000 -0.037 0.000 1.275 140 F CB -0.069 38.935 39.000 0.006 0.000 1.008 140 F HN -0.003 nan 8.300 nan 0.000 0.480 141 L N 0.108 121.250 121.223 -0.135 0.000 2.044 141 L HA 0.195 4.539 4.340 0.006 0.000 0.205 141 L C 1.838 178.506 176.870 -0.337 0.000 1.075 141 L CA 1.625 56.184 54.840 -0.468 0.000 0.747 141 L CB -1.181 40.505 42.059 -0.620 0.000 0.903 141 L HN 0.444 nan 8.230 nan 0.000 0.435 142 G N -0.368 108.312 108.800 -0.201 0.000 2.591 142 G HA2 -0.395 3.569 3.960 0.006 0.000 0.298 142 G HA3 -0.395 3.569 3.960 0.006 0.000 0.298 142 G C 0.868 175.682 174.900 -0.143 0.000 1.195 142 G CA 0.481 45.496 45.100 -0.142 0.000 0.989 142 G HN 0.265 nan 8.290 nan 0.000 0.551 143 K N 1.449 121.768 120.400 -0.136 0.000 2.372 143 K HA 0.207 4.530 4.320 0.006 0.000 0.200 143 K C 1.416 177.926 176.600 -0.149 0.000 1.022 143 K CA -0.107 56.107 56.287 -0.121 0.000 1.125 143 K CB 0.332 32.780 32.500 -0.086 0.000 0.855 143 K HN 0.443 nan 8.250 nan 0.000 0.524 144 R N 1.477 121.863 120.500 -0.192 0.000 2.694 144 R HA 0.010 4.353 4.340 0.006 0.000 0.268 144 R C -1.275 174.874 176.300 -0.251 0.000 1.061 144 R CA -1.041 54.945 56.100 -0.189 0.000 1.133 144 R CB 0.363 30.537 30.300 -0.209 0.000 1.020 144 R HN -0.076 nan 8.270 nan 0.000 0.475 145 P HA -0.091 nan 4.420 nan 0.000 0.220 145 P C -0.587 176.233 177.300 -0.801 0.000 1.152 145 P CA 1.206 63.956 63.100 -0.582 0.000 0.812 145 P CB 0.322 31.672 31.700 -0.584 0.000 0.792 146 W N -2.757 118.561 121.300 0.029 0.000 2.992 146 W HA 0.424 5.087 4.660 0.005 0.000 0.342 146 W C 1.011 177.480 176.519 -0.083 0.000 1.176 146 W CA -0.974 56.429 57.345 0.097 0.000 1.118 146 W CB 0.126 29.689 29.460 0.172 0.000 1.457 146 W HN -0.336 nan 8.180 nan 0.000 0.573 147 F N 1.002 121.115 119.950 0.271 0.000 2.216 147 F HA -0.165 4.365 4.527 0.005 0.000 0.300 147 F C 2.174 178.044 175.800 0.117 0.000 1.085 147 F CA 2.156 60.232 58.000 0.127 0.000 1.326 147 F CB -0.527 38.544 39.000 0.120 0.000 1.027 147 F HN 0.468 nan 8.300 nan 0.000 0.497 148 A N -1.067 121.923 122.820 0.284 0.000 2.147 148 A HA 0.565 4.888 4.320 0.006 0.000 0.211 148 A C 1.437 179.087 177.584 0.110 0.000 1.160 148 A CA 1.000 53.146 52.037 0.183 0.000 0.781 148 A CB -0.487 18.605 19.000 0.154 0.000 0.842 148 A HN 0.449 nan 8.150 nan 0.000 0.475 149 G N -1.155 107.721 108.800 0.127 0.000 2.553 149 G HA2 0.048 4.012 3.960 0.006 0.000 0.106 149 G HA3 0.048 4.012 3.960 0.006 0.000 0.106 149 G C -0.568 174.434 174.900 0.170 0.000 1.126 149 G CA 0.341 45.496 45.100 0.092 0.000 1.075 149 G HN -0.099 nan 8.290 nan 0.000 0.472 150 D N 0.890 121.392 120.400 0.170 0.000 2.349 150 D HA 0.186 4.830 4.640 0.006 0.000 0.215 150 D C 0.461 176.981 176.300 0.366 0.000 1.016 150 D CA 0.854 54.987 54.000 0.222 0.000 0.870 150 D CB 0.402 41.276 40.800 0.123 0.000 0.917 150 D HN 0.169 nan 8.370 nan 0.000 0.524 151 K N 0.068 120.650 120.400 0.304 0.000 2.375 151 K HA 0.354 4.677 4.320 0.006 0.000 0.249 151 K C -0.632 175.891 176.600 -0.128 0.000 0.942 151 K CA -0.750 55.617 56.287 0.133 0.000 0.806 151 K CB 3.305 35.858 32.500 0.089 0.000 1.227 151 K HN -0.298 nan 8.250 nan 0.000 0.430 152 V N 2.339 121.865 119.914 -0.648 0.000 2.788 152 V HA 0.044 4.168 4.120 0.006 0.000 0.307 152 V C 0.533 176.514 176.094 -0.187 0.000 1.069 152 V CA 0.384 62.202 62.300 -0.803 0.000 1.173 152 V CB 0.613 31.870 31.823 -0.943 0.000 0.925 152 V HN 1.029 nan 8.190 nan 0.000 0.492 153 T N 0.934 115.468 114.554 -0.033 0.000 2.838 153 T HA 0.439 4.792 4.350 0.006 0.000 0.292 153 T C 0.509 175.313 174.700 0.173 0.000 1.113 153 T CA -0.059 62.094 62.100 0.088 0.000 1.008 153 T CB 1.158 70.072 68.868 0.077 0.000 1.259 153 T HN 0.606 nan 8.240 nan 0.000 0.520 154 Y N 1.087 121.448 120.300 0.101 0.000 2.333 154 Y HA 0.008 4.561 4.550 0.004 0.000 0.290 154 Y C 2.036 178.072 175.900 0.227 0.000 1.144 154 Y CA 1.244 59.400 58.100 0.092 0.000 1.228 154 Y CB -1.487 36.940 38.460 -0.054 0.000 0.985 154 Y HN 0.412 nan 8.280 nan 0.000 0.542 155 V N -1.611 117.976 119.914 -0.546 0.000 2.626 155 V HA -0.197 3.927 4.120 0.006 0.000 0.252 155 V C 1.753 177.825 176.094 -0.037 0.000 1.067 155 V CA 1.917 63.988 62.300 -0.381 0.000 1.081 155 V CB -0.618 30.967 31.823 -0.397 0.000 0.686 155 V HN 0.368 nan 8.190 nan 0.000 0.468 156 D N 0.544 121.041 120.400 0.162 0.000 2.218 156 D HA -0.119 4.525 4.640 0.006 0.000 0.204 156 D C 1.925 178.242 176.300 0.029 0.000 0.976 156 D CA 1.527 55.704 54.000 0.294 0.000 0.853 156 D CB -0.182 40.879 40.800 0.436 0.000 0.939 156 D HN 0.570 nan 8.370 nan 0.000 0.481 157 F N 1.035 120.987 119.950 0.004 0.000 2.146 157 F HA -0.068 4.463 4.527 0.005 0.000 0.298 157 F C 2.489 178.276 175.800 -0.022 0.000 1.096 157 F CA 0.552 58.529 58.000 -0.038 0.000 1.275 157 F CB -0.700 38.341 39.000 0.068 0.000 1.008 157 F HN -0.095 nan 8.300 nan 0.000 0.480 158 L N -0.549 120.761 121.223 0.144 0.000 2.056 158 L HA -0.151 4.193 4.340 0.006 0.000 0.207 158 L C 2.714 179.535 176.870 -0.082 0.000 1.078 158 L CA 1.138 56.002 54.840 0.040 0.000 0.749 158 L CB -1.092 40.974 42.059 0.011 0.000 0.901 158 L HN 0.139 nan 8.230 nan 0.000 0.433 159 A N -0.568 122.138 122.820 -0.190 0.000 1.898 159 A HA -0.272 4.052 4.320 0.006 0.000 0.216 159 A C 2.216 179.680 177.584 -0.200 0.000 1.181 159 A CA 1.404 53.188 52.037 -0.421 0.000 0.620 159 A CB -0.903 17.522 19.000 -0.958 0.000 0.819 159 A HN 0.460 nan 8.150 nan 0.000 0.442 160 Y N 1.252 121.486 120.300 -0.110 0.000 2.081 160 Y HA -0.311 4.242 4.550 0.005 0.000 0.280 160 Y C 2.073 177.938 175.900 -0.058 0.000 1.163 160 Y CA 2.371 60.403 58.100 -0.113 0.000 1.135 160 Y CB -0.558 37.342 38.460 -0.934 0.000 0.970 160 Y HN 0.440 nan 8.280 nan 0.000 0.498 161 D N 0.003 120.310 120.400 -0.154 0.000 2.092 161 D HA -0.226 4.417 4.640 0.006 0.000 0.193 161 D C 2.069 178.308 176.300 -0.102 0.000 0.994 161 D CA 1.842 55.809 54.000 -0.055 0.000 0.828 161 D CB -0.503 40.388 40.800 0.152 0.000 0.963 161 D HN 0.402 nan 8.370 nan 0.000 0.450 162 I N 0.119 120.637 120.570 -0.086 0.000 2.315 162 I HA -0.100 4.073 4.170 0.006 0.000 0.248 162 I C 2.127 178.236 176.117 -0.013 0.000 1.117 162 I CA 0.870 62.164 61.300 -0.010 0.000 1.404 162 I CB -0.249 37.740 38.000 -0.018 0.000 1.071 162 I HN 0.140 nan 8.210 nan 0.000 0.419 163 L N -0.314 120.795 121.223 -0.191 0.000 2.056 163 L HA -0.189 4.155 4.340 0.006 0.000 0.207 163 L C 2.197 179.064 176.870 -0.005 0.000 1.078 163 L CA 1.701 56.454 54.840 -0.145 0.000 0.749 163 L CB -0.798 41.147 42.059 -0.190 0.000 0.901 163 L HN 0.245 nan 8.230 nan 0.000 0.433 164 D N -0.178 120.127 120.400 -0.159 0.000 2.097 164 D HA -0.209 4.434 4.640 0.006 0.000 0.195 164 D C 2.267 178.619 176.300 0.087 0.000 0.989 164 D CA 1.354 55.299 54.000 -0.092 0.000 0.827 164 D CB 0.108 40.660 40.800 -0.413 0.000 0.966 164 D HN 0.264 nan 8.370 nan 0.000 0.456 165 Q N -1.159 118.688 119.800 0.079 0.000 2.061 165 Q HA -0.199 4.144 4.340 0.006 0.000 0.204 165 Q C 2.120 178.260 176.000 0.234 0.000 0.984 165 Q CA 1.265 57.161 55.803 0.155 0.000 0.846 165 Q CB -0.325 28.479 28.738 0.111 0.000 0.902 165 Q HN 0.475 nan 8.270 nan 0.000 0.421 166 Y N -0.157 120.230 120.300 0.144 0.000 2.274 166 Y HA -0.223 4.331 4.550 0.006 0.000 0.290 166 Y C 2.242 178.312 175.900 0.283 0.000 1.145 166 Y CA 1.485 59.698 58.100 0.187 0.000 1.203 166 Y CB -0.270 38.251 38.460 0.101 0.000 0.984 166 Y HN 0.330 nan 8.280 nan 0.000 0.533 167 H N -0.638 118.588 119.070 0.260 0.000 2.428 167 H HA -0.109 4.451 4.556 0.006 0.000 0.296 167 H C 2.019 177.472 175.328 0.207 0.000 1.062 167 H CA 1.271 57.442 56.048 0.205 0.000 1.350 167 H CB 0.005 29.855 29.762 0.146 0.000 1.403 167 H HN 0.317 nan 8.280 nan 0.000 0.533 168 I N -0.124 120.571 120.570 0.208 0.000 2.353 168 I HA -0.245 3.929 4.170 0.006 0.000 0.248 168 I C 2.181 178.482 176.117 0.307 0.000 1.119 168 I CA 0.709 62.128 61.300 0.199 0.000 1.417 168 I CB -0.290 37.869 38.000 0.265 0.000 1.078 168 I HN 0.191 nan 8.210 nan 0.000 0.421 169 F N 1.467 121.502 119.950 0.141 0.000 2.146 169 F HA -0.145 4.386 4.527 0.007 0.000 0.298 169 F C 1.268 177.035 175.800 -0.055 0.000 1.096 169 F CA 1.175 59.078 58.000 -0.163 0.000 1.275 169 F CB 0.385 39.111 39.000 -0.456 0.000 1.008 169 F HN -0.051 nan 8.300 nan 0.000 0.480 170 E N -0.289 120.059 120.200 0.247 0.000 2.768 170 E HA 0.257 4.610 4.350 0.006 0.000 0.290 170 E C -2.208 174.507 176.600 0.192 0.000 1.100 170 E CA -2.793 53.718 56.400 0.185 0.000 0.768 170 E CB 0.763 30.634 29.700 0.284 0.000 1.501 170 E HN -0.074 nan 8.360 nan 0.000 0.384 171 P HA -0.162 nan 4.420 nan 0.000 0.218 171 P C 0.150 177.568 177.300 0.197 0.000 1.146 171 P CA 1.260 64.353 63.100 -0.013 0.000 0.813 171 P CB 0.231 31.887 31.700 -0.073 0.000 0.778 172 K N -0.674 119.830 120.400 0.173 0.000 2.417 172 K HA 0.078 4.401 4.320 0.006 0.000 0.196 172 K C 1.820 178.543 176.600 0.205 0.000 1.023 172 K CA 0.395 56.787 56.287 0.176 0.000 1.122 172 K CB -0.731 31.832 32.500 0.105 0.000 0.850 172 K HN 0.283 nan 8.250 nan 0.000 0.521 173 C N -0.394 119.074 119.300 0.279 0.000 2.432 173 C HA 0.061 4.525 4.460 0.006 0.000 0.282 173 C C 1.568 176.745 174.990 0.311 0.000 1.388 173 C CA 0.075 59.264 59.018 0.284 0.000 1.777 173 C CB -0.645 27.281 27.740 0.310 0.000 1.882 173 C HN 0.272 nan 8.230 nan 0.000 0.520 174 L N 0.776 122.149 121.223 0.251 0.000 2.664 174 L HA 0.249 4.593 4.340 0.006 0.000 0.233 174 L C 1.866 178.825 176.870 0.149 0.000 1.113 174 L CA 0.983 55.958 54.840 0.224 0.000 0.896 174 L CB -0.624 41.415 42.059 -0.034 0.000 1.163 174 L HN 0.175 nan 8.230 nan 0.000 0.497 175 D N 0.853 121.311 120.400 0.097 0.000 2.126 175 D HA -0.216 4.428 4.640 0.006 0.000 0.190 175 D C 2.128 178.372 176.300 -0.092 0.000 1.001 175 D CA 1.787 55.798 54.000 0.019 0.000 0.841 175 D CB 0.008 40.822 40.800 0.024 0.000 0.949 175 D HN 0.287 nan 8.370 nan 0.000 0.446 176 A N -0.316 122.344 122.820 -0.265 0.000 2.216 176 A HA -0.061 4.262 4.320 0.006 0.000 0.214 176 A C 0.406 177.549 177.584 -0.735 0.000 1.160 176 A CA 0.462 52.146 52.037 -0.589 0.000 0.725 176 A CB -0.522 17.919 19.000 -0.931 0.000 0.784 176 A HN 0.166 nan 8.150 nan 0.000 0.472 177 F N -1.308 118.649 119.950 0.012 0.000 2.449 177 F HA 0.354 4.885 4.527 0.007 0.000 0.329 177 F C -1.914 173.889 175.800 0.005 0.000 1.245 177 F CA -2.453 55.553 58.000 0.009 0.000 1.193 177 F CB 0.811 39.822 39.000 0.018 0.000 1.425 177 F HN -0.035 nan 8.300 nan 0.000 0.544 178 P HA -0.278 nan 4.420 nan 0.000 0.217 178 P C 1.553 178.899 177.300 0.078 0.000 1.158 178 P CA 1.830 64.970 63.100 0.067 0.000 0.887 178 P CB 0.171 31.888 31.700 0.029 0.000 0.792 179 N N -0.669 118.081 118.700 0.084 0.000 2.396 179 N HA -0.109 4.635 4.740 0.006 0.000 0.180 179 N C 1.582 177.142 175.510 0.083 0.000 1.028 179 N CA 1.197 54.274 53.050 0.045 0.000 0.893 179 N CB -1.273 37.215 38.487 0.001 0.000 0.967 179 N HN 0.229 nan 8.380 nan 0.000 0.440 180 L N 0.330 121.627 121.223 0.123 0.000 2.068 180 L HA 0.034 4.377 4.340 0.006 0.000 0.204 180 L C 2.486 179.457 176.870 0.168 0.000 1.076 180 L CA 0.904 55.836 54.840 0.152 0.000 0.753 180 L CB -0.325 41.801 42.059 0.112 0.000 0.910 180 L HN 0.080 nan 8.230 nan 0.000 0.439 181 K N 0.178 120.641 120.400 0.105 0.000 2.063 181 K HA -0.208 4.115 4.320 0.006 0.000 0.208 181 K C 1.644 178.291 176.600 0.079 0.000 1.048 181 K CA 1.748 58.071 56.287 0.059 0.000 0.928 181 K CB -0.257 32.267 32.500 0.039 0.000 0.713 181 K HN 0.279 nan 8.250 nan 0.000 0.442 182 D N 0.236 120.681 120.400 0.075 0.000 2.144 182 D HA -0.142 4.502 4.640 0.006 0.000 0.200 182 D C 1.571 177.896 176.300 0.043 0.000 0.978 182 D CA 0.742 54.767 54.000 0.041 0.000 0.833 182 D CB -0.247 40.557 40.800 0.007 0.000 0.961 182 D HN 0.111 nan 8.370 nan 0.000 0.470 183 F N 1.233 121.169 119.950 -0.024 0.000 2.146 183 F HA -0.069 4.462 4.527 0.006 0.000 0.298 183 F C 1.936 177.825 175.800 0.149 0.000 1.096 183 F CA 1.007 59.006 58.000 -0.001 0.000 1.275 183 F CB -0.307 38.711 39.000 0.030 0.000 1.008 183 F HN -0.121 nan 8.300 nan 0.000 0.480 184 L N 0.291 121.577 121.223 0.106 0.000 1.990 184 L HA -0.260 4.084 4.340 0.006 0.000 0.213 184 L C 2.849 179.780 176.870 0.102 0.000 1.072 184 L CA 1.512 56.433 54.840 0.136 0.000 0.755 184 L CB -1.452 40.731 42.059 0.207 0.000 0.889 184 L HN 0.278 nan 8.230 nan 0.000 0.432 185 A N -0.255 122.600 122.820 0.058 0.000 1.930 185 A HA -0.226 4.098 4.320 0.006 0.000 0.217 185 A C 2.450 180.026 177.584 -0.013 0.000 1.175 185 A CA 1.623 53.685 52.037 0.040 0.000 0.627 185 A CB -0.576 18.445 19.000 0.034 0.000 0.815 185 A HN 0.341 nan 8.150 nan 0.000 0.443 186 R N -1.751 118.702 120.500 -0.078 0.000 2.081 186 R HA -0.157 4.186 4.340 0.006 0.000 0.235 186 R C 1.960 178.246 176.300 -0.025 0.000 1.131 186 R CA 1.825 57.863 56.100 -0.103 0.000 0.960 186 R CB -0.436 29.700 30.300 -0.274 0.000 0.856 186 R HN 0.495 nan 8.270 nan 0.000 0.436 187 F N 1.829 121.640 119.950 -0.232 0.000 2.075 187 F HA -0.149 4.381 4.527 0.006 0.000 0.297 187 F C 1.893 177.533 175.800 -0.266 0.000 1.113 187 F CA 1.791 59.632 58.000 -0.266 0.000 1.218 187 F CB -0.148 38.505 39.000 -0.578 0.000 0.984 187 F HN 0.061 nan 8.300 nan 0.000 0.472 188 E N -0.513 119.622 120.200 -0.109 0.000 2.401 188 E HA -0.111 4.242 4.350 0.006 0.000 0.199 188 E C 2.230 178.757 176.600 -0.122 0.000 1.023 188 E CA 0.603 56.937 56.400 -0.109 0.000 0.859 188 E CB -0.451 29.292 29.700 0.072 0.000 0.780 188 E HN 0.587 nan 8.360 nan 0.000 0.523 189 G N 0.658 109.393 108.800 -0.108 0.000 2.551 189 G HA2 -0.006 3.958 3.960 0.006 0.000 0.216 189 G HA3 -0.006 3.958 3.960 0.006 0.000 0.216 189 G C 0.704 175.555 174.900 -0.082 0.000 1.137 189 G CA -0.284 44.776 45.100 -0.066 0.000 0.798 189 G HN 0.030 nan 8.290 nan 0.000 0.536 190 L N 1.095 122.223 121.223 -0.158 0.000 2.490 190 L HA 0.064 4.407 4.340 0.006 0.000 0.274 190 L C 1.971 178.783 176.870 -0.097 0.000 1.201 190 L CA -0.324 54.444 54.840 -0.119 0.000 0.869 190 L CB 0.833 42.752 42.059 -0.232 0.000 1.123 190 L HN 0.137 nan 8.230 nan 0.000 0.484 191 K N 3.004 123.370 120.400 -0.057 0.000 2.001 191 K HA -0.244 4.080 4.320 0.006 0.000 0.214 191 K C 1.716 178.282 176.600 -0.057 0.000 1.050 191 K CA 1.988 58.242 56.287 -0.055 0.000 0.934 191 K CB 0.113 32.581 32.500 -0.054 0.000 0.718 191 K HN 0.443 nan 8.250 nan 0.000 0.443 192 K N 0.410 120.767 120.400 -0.071 0.000 2.147 192 K HA -0.064 4.259 4.320 0.006 0.000 0.205 192 K C 1.998 178.604 176.600 0.010 0.000 1.049 192 K CA 0.995 57.254 56.287 -0.048 0.000 0.936 192 K CB -0.078 32.356 32.500 -0.111 0.000 0.722 192 K HN 0.197 nan 8.250 nan 0.000 0.446 193 I N 0.102 120.653 120.570 -0.033 0.000 2.163 193 I HA -0.209 3.965 4.170 0.006 0.000 0.240 193 I C 2.295 178.404 176.117 -0.013 0.000 1.081 193 I CA 1.268 62.539 61.300 -0.049 0.000 1.353 193 I CB -1.443 36.346 38.000 -0.352 0.000 1.054 193 I HN 0.123 nan 8.210 nan 0.000 0.407 194 S N 0.703 116.362 115.700 -0.069 0.000 2.365 194 S HA -0.221 4.252 4.470 0.006 0.000 0.225 194 S C 2.228 176.798 174.600 -0.049 0.000 1.039 194 S CA 1.880 60.040 58.200 -0.067 0.000 1.033 194 S CB -0.269 62.896 63.200 -0.059 0.000 0.887 194 S HN 0.491 nan 8.310 nan 0.000 0.447 195 A N -0.002 122.812 122.820 -0.010 0.000 1.902 195 A HA -0.060 4.264 4.320 0.006 0.000 0.217 195 A C 2.045 179.665 177.584 0.060 0.000 1.181 195 A CA 1.747 53.791 52.037 0.012 0.000 0.623 195 A CB -1.223 17.788 19.000 0.018 0.000 0.818 195 A HN 0.754 nan 8.150 nan 0.000 0.443 196 Y N 0.360 120.638 120.300 -0.038 0.000 2.165 196 Y HA -0.208 4.345 4.550 0.006 0.000 0.286 196 Y C 2.204 178.064 175.900 -0.065 0.000 1.155 196 Y CA 1.985 60.090 58.100 0.008 0.000 1.164 196 Y CB -0.444 38.058 38.460 0.070 0.000 0.978 196 Y HN 0.303 nan 8.280 nan 0.000 0.513 197 M N -0.322 119.062 119.600 -0.360 0.000 2.358 197 M HA -0.200 4.283 4.480 0.006 0.000 0.264 197 M C 1.334 177.271 176.300 -0.606 0.000 1.064 197 M CA 1.711 56.435 55.300 -0.961 0.000 1.093 197 M CB -0.109 32.052 32.600 -0.732 0.000 1.401 197 M HN 0.097 nan 8.290 nan 0.000 0.440 198 K N -0.346 119.888 120.400 -0.277 0.000 2.358 198 K HA 0.091 4.415 4.320 0.006 0.000 0.197 198 K C 0.765 177.323 176.600 -0.069 0.000 1.025 198 K CA -0.131 56.075 56.287 -0.134 0.000 1.104 198 K CB 0.357 32.809 32.500 -0.078 0.000 0.855 198 K HN 0.247 nan 8.250 nan 0.000 0.531 199 S N -0.189 115.466 115.700 -0.075 0.000 2.655 199 S HA 0.057 4.531 4.470 0.006 0.000 0.265 199 S C 1.400 176.011 174.600 0.018 0.000 1.240 199 S CA -0.230 57.972 58.200 0.003 0.000 0.986 199 S CB 1.501 64.751 63.200 0.083 0.000 0.985 199 S HN 0.174 nan 8.310 nan 0.000 0.562 200 S N 0.732 116.457 115.700 0.042 0.000 2.453 200 S HA -0.031 4.442 4.470 0.006 0.000 0.231 200 S C 1.584 176.220 174.600 0.061 0.000 1.005 200 S CA 0.288 58.514 58.200 0.044 0.000 0.949 200 S CB -0.487 62.735 63.200 0.036 0.000 0.774 200 S HN 0.771 nan 8.310 nan 0.000 0.510 201 R N -0.605 119.950 120.500 0.092 0.000 2.240 201 R HA 0.197 4.541 4.340 0.006 0.000 0.203 201 R C 0.003 176.357 176.300 0.089 0.000 1.011 201 R CA 0.071 56.263 56.100 0.153 0.000 1.007 201 R CB -0.230 30.273 30.300 0.340 0.000 0.911 201 R HN 0.481 nan 8.270 nan 0.000 0.468 202 Y N 1.565 121.713 120.300 -0.255 0.000 2.632 202 Y HA 0.045 4.599 4.550 0.006 0.000 0.329 202 Y C -0.418 175.431 175.900 -0.085 0.000 1.174 202 Y CA -0.260 57.615 58.100 -0.376 0.000 1.469 202 Y CB 0.422 38.612 38.460 -0.448 0.000 1.242 202 Y HN -0.093 nan 8.280 nan 0.000 0.540 203 L N 6.415 127.346 121.223 -0.487 0.000 2.490 203 L HA 0.299 4.642 4.340 0.006 0.000 0.256 203 L C 0.317 176.859 176.870 -0.548 0.000 1.089 203 L CA 0.322 54.948 54.840 -0.358 0.000 0.916 203 L CB 0.913 42.927 42.059 -0.076 0.000 1.188 203 L HN 0.733 nan 8.230 nan 0.000 0.476 204 S N 1.626 116.908 115.700 -0.697 0.000 2.439 204 S HA 0.166 4.639 4.470 0.006 0.000 0.224 204 S C 0.723 175.103 174.600 -0.367 0.000 1.029 204 S CA 0.973 58.827 58.200 -0.578 0.000 0.946 204 S CB 0.017 62.998 63.200 -0.365 0.000 0.797 204 S HN 0.776 nan 8.310 nan 0.000 0.504 205 T N 0.552 114.944 114.554 -0.269 0.000 2.883 205 T HA 0.638 4.991 4.350 0.006 0.000 0.301 205 T C -3.239 171.345 174.700 -0.193 0.000 1.158 205 T CA -1.719 60.232 62.100 -0.248 0.000 1.007 205 T CB 1.510 70.236 68.868 -0.237 0.000 1.186 205 T HN -0.005 nan 8.240 nan 0.000 0.499 206 P HA 0.411 nan 4.420 nan 0.000 0.274 206 P C 0.439 177.570 177.300 -0.281 0.000 1.237 206 P CA -0.594 62.352 63.100 -0.257 0.000 0.793 206 P CB 1.167 32.747 31.700 -0.199 0.000 0.977 207 I N -0.423 119.887 120.570 -0.433 0.000 2.494 207 I HA -0.030 4.143 4.170 0.006 0.000 0.250 207 I C 0.748 176.525 176.117 -0.567 0.000 1.112 207 I CA 0.986 61.936 61.300 -0.584 0.000 1.438 207 I CB -0.118 37.355 38.000 -0.878 0.000 1.111 207 I HN 0.164 nan 8.210 nan 0.000 0.431 208 F N 0.068 119.953 119.950 -0.108 0.000 2.557 208 F HA 0.351 4.881 4.527 0.005 0.000 0.336 208 F C 1.025 176.752 175.800 -0.122 0.000 1.058 208 F CA -1.250 56.715 58.000 -0.058 0.000 0.988 208 F CB 0.766 39.704 39.000 -0.104 0.000 1.275 208 F HN -0.176 nan 8.300 nan 0.000 0.488 209 S N 0.056 115.832 115.700 0.127 0.000 2.626 209 S HA 0.215 4.689 4.470 0.006 0.000 0.257 209 S C 0.730 175.251 174.600 -0.132 0.000 1.288 209 S CA -0.564 57.584 58.200 -0.086 0.000 0.980 209 S CB 0.515 63.586 63.200 -0.215 0.000 0.975 209 S HN 0.650 nan 8.310 nan 0.000 0.577 210 K N -0.245 120.079 120.400 -0.128 0.000 2.365 210 K HA 0.098 4.421 4.320 0.006 0.000 0.199 210 K C 1.575 178.107 176.600 -0.114 0.000 1.045 210 K CA 0.318 56.583 56.287 -0.037 0.000 0.962 210 K CB -0.373 32.222 32.500 0.159 0.000 0.759 210 K HN 0.367 nan 8.250 nan 0.000 0.469 211 L N 1.013 121.988 121.223 -0.413 0.000 2.201 211 L HA -0.006 4.337 4.340 0.006 0.000 0.212 211 L C 1.350 177.920 176.870 -0.501 0.000 1.105 211 L CA 0.782 55.275 54.840 -0.578 0.000 0.775 211 L CB -1.331 40.469 42.059 -0.431 0.000 0.913 211 L HN 0.082 nan 8.230 nan 0.000 0.440 212 A N -0.305 122.097 122.820 -0.697 0.000 2.386 212 A HA 0.086 4.409 4.320 0.006 0.000 0.246 212 A C 1.185 178.463 177.584 -0.510 0.000 1.089 212 A CA -0.115 51.357 52.037 -0.942 0.000 0.790 212 A CB 0.300 18.716 19.000 -0.973 0.000 1.042 212 A HN 0.319 nan 8.150 nan 0.000 0.497 213 Q N -1.377 118.104 119.800 -0.533 0.000 2.408 213 Q HA 0.071 4.414 4.340 0.006 0.000 0.205 213 Q C -0.513 175.158 176.000 -0.549 0.000 0.919 213 Q CA 0.434 55.950 55.803 -0.478 0.000 0.932 213 Q CB 0.453 28.899 28.738 -0.486 0.000 1.058 213 Q HN 0.721 nan 8.270 nan 0.000 0.517 214 W N -0.050 120.844 121.300 -0.677 0.000 3.127 214 W HA 0.357 5.020 4.660 0.006 0.000 0.330 214 W C -0.182 176.278 176.519 -0.098 0.000 1.187 214 W CA -0.537 56.546 57.345 -0.437 0.000 1.198 214 W CB 1.344 30.489 29.460 -0.525 0.000 1.408 214 W HN -0.104 nan 8.180 nan 0.000 0.529 215 S N 3.704 118.801 115.700 -1.007 0.000 3.524 215 S HA -0.304 4.170 4.470 0.006 0.000 0.377 215 S C 0.381 174.732 174.600 -0.415 0.000 0.949 215 S CA 1.600 59.222 58.200 -0.964 0.000 1.264 215 S CB -1.375 60.900 63.200 -1.541 0.000 0.918 215 S HN 0.811 nan 8.310 nan 0.000 0.517 216 N N 0.513 119.032 118.700 -0.301 0.000 2.184 216 N HA 0.214 4.958 4.740 0.006 0.000 0.206 216 N C -0.156 175.268 175.510 -0.144 0.000 1.151 216 N CA 0.213 53.152 53.050 -0.186 0.000 0.878 216 N CB 0.286 38.657 38.487 -0.192 0.000 1.014 216 N HN 0.878 nan 8.380 nan 0.000 0.512 217 K N 0.000 120.302 120.400 -0.163 0.000 2.780 217 K HA 0.000 4.324 4.320 0.006 0.000 0.191 217 K CA 0.000 56.218 56.287 -0.116 0.000 0.838 217 K CB 0.000 32.443 32.500 -0.094 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543