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 1vjt_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHXKISIIGA GSVRFALQLV GDIAQTEELS REDTHIYXXD VHERRLNASY DATA SEQUENCE ILARKYVEEL NSPVKIVKTS SLDEAIDGAD FIINTAYPYD PRYHDSGSQR DATA SEQUENCE WDEVTKVGEK HGYYRGIDSQ ELNXVSTYTY VLSSYPDXKL ALEIAEKXKK DATA SEQUENCE XAPKAYLXQT ANPVFEITQA VRRWTGANIV GFCHGVAGVY EVFEKLDLDP DATA SEQUENCE EEVDWQVAGV NHGIWLNRFR YRGEDAYPLL DEWIEKKLPE WEPKNPWDTQ DATA SEQUENCE XSPAAXDXYK FYGXLPIGDT VRNGSWKYHY NLETKKKWFG KFGGIDNEVE DATA SEQUENCE RPKFHEQLRR ARERLIKLAE EVQQNPGXKL TEEHPEIFPK GKLSGEQHIP DATA SEQUENCE FINAIANNKR VRLFLNVENQ GTLKDFPDDV VXELPVWVDC CGIHREKVEP DATA SEQUENCE DLTHRIKIFY LWPRILRXEW NLEAYISRDR KVLEEILIRD PRTKSYEQIV DATA SEQUENCE QVLDEIFNLP FNEELRRYYK E 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.167 175.328 -0.269 0.000 0.993 -1 H CA 0.000 55.868 56.048 -0.300 0.000 1.023 -1 H CB 0.000 29.614 29.762 -0.246 0.000 1.292 3 I N 3.196 123.904 120.570 0.230 0.000 2.390 3 I HA 0.248 4.419 4.170 0.001 0.000 0.283 3 I C -0.395 175.840 176.117 0.197 0.000 1.016 3 I CA -0.623 60.811 61.300 0.222 0.000 1.151 3 I CB 1.989 40.081 38.000 0.153 0.000 1.293 3 I HN 0.389 nan 8.210 nan 0.000 0.458 4 S N 6.909 122.708 115.700 0.165 0.000 2.480 4 S HA 0.585 5.056 4.470 0.001 0.000 0.286 4 S C -0.105 174.567 174.600 0.119 0.000 1.180 4 S CA -0.449 57.843 58.200 0.153 0.000 1.075 4 S CB 1.066 64.318 63.200 0.086 0.000 0.996 4 S HN 0.365 nan 8.310 nan 0.000 0.487 5 I N 3.791 124.428 120.570 0.111 0.000 2.330 5 I HA 0.303 4.474 4.170 0.001 0.000 0.286 5 I C -1.029 175.137 176.117 0.083 0.000 1.025 5 I CA -0.620 60.727 61.300 0.078 0.000 1.197 5 I CB 0.844 38.871 38.000 0.044 0.000 1.358 5 I HN 0.398 nan 8.210 nan 0.000 0.467 6 I N 5.719 126.335 120.570 0.076 0.000 2.312 6 I HA 0.416 4.587 4.170 0.001 0.000 0.291 6 I C 0.966 177.125 176.117 0.069 0.000 1.031 6 I CA -0.209 61.129 61.300 0.063 0.000 1.293 6 I CB 0.856 38.884 38.000 0.046 0.000 1.403 6 I HN 0.795 nan 8.210 nan 0.000 0.484 7 G N 4.637 113.478 108.800 0.067 0.000 2.270 7 G HA2 -0.116 3.844 3.960 0.001 0.000 0.224 7 G HA3 -0.116 3.844 3.960 0.001 0.000 0.224 7 G C 0.848 175.811 174.900 0.104 0.000 1.079 7 G CA 0.035 45.187 45.100 0.087 0.000 0.807 7 G HN 0.922 nan 8.290 nan 0.000 0.492 8 A N -0.242 122.631 122.820 0.089 0.000 2.216 8 A HA 0.415 4.736 4.320 0.001 0.000 0.214 8 A C 2.537 180.175 177.584 0.089 0.000 1.160 8 A CA 1.978 54.067 52.037 0.086 0.000 0.725 8 A CB -0.338 18.707 19.000 0.075 0.000 0.784 8 A HN 1.696 nan 8.150 nan 0.000 0.472 9 G N -0.639 108.220 108.800 0.098 0.000 2.498 9 G HA2 -0.052 3.909 3.960 0.001 0.000 0.219 9 G HA3 -0.052 3.909 3.960 0.001 0.000 0.219 9 G C 1.054 176.008 174.900 0.090 0.000 1.119 9 G CA 0.821 45.980 45.100 0.099 0.000 0.766 9 G HN 0.517 nan 8.290 nan 0.000 0.552 10 S N 0.726 116.490 115.700 0.106 0.000 3.944 10 S HA 0.184 4.654 4.470 0.001 0.000 0.215 10 S C 1.860 176.517 174.600 0.094 0.000 1.220 10 S CA -0.304 57.959 58.200 0.105 0.000 0.950 10 S CB -0.328 62.959 63.200 0.145 0.000 1.615 10 S HN 0.102 nan 8.310 nan 0.000 0.466 11 V N 4.542 124.486 119.914 0.050 0.000 2.252 11 V HA -0.212 3.908 4.120 0.001 0.000 0.249 11 V C 2.746 178.833 176.094 -0.012 0.000 1.056 11 V CA 2.213 64.527 62.300 0.022 0.000 1.022 11 V CB -0.757 31.069 31.823 0.005 0.000 0.641 11 V HN 0.664 nan 8.190 nan 0.000 0.445 12 R N -0.096 120.390 120.500 -0.022 0.000 2.081 12 R HA -0.167 4.174 4.340 0.001 0.000 0.235 12 R C 2.029 178.321 176.300 -0.013 0.000 1.131 12 R CA 1.868 57.930 56.100 -0.063 0.000 0.960 12 R CB -0.931 29.337 30.300 -0.055 0.000 0.856 12 R HN 0.481 nan 8.270 nan 0.000 0.436 13 F N 0.414 120.310 119.950 -0.089 0.000 2.146 13 F HA 0.087 4.615 4.527 0.001 0.000 0.298 13 F C 1.939 177.677 175.800 -0.103 0.000 1.096 13 F CA 1.276 59.215 58.000 -0.103 0.000 1.275 13 F CB -0.680 38.260 39.000 -0.101 0.000 1.008 13 F HN 0.114 nan 8.300 nan 0.000 0.480 14 A N 0.575 123.309 122.820 -0.143 0.000 1.933 14 A HA -0.129 4.192 4.320 0.001 0.000 0.218 14 A C 2.317 179.806 177.584 -0.158 0.000 1.175 14 A CA 1.717 53.641 52.037 -0.187 0.000 0.628 14 A CB -1.164 17.818 19.000 -0.031 0.000 0.814 14 A HN 0.487 nan 8.150 nan 0.000 0.444 15 L N -0.192 120.972 121.223 -0.098 0.000 2.093 15 L HA -0.252 4.089 4.340 0.001 0.000 0.208 15 L C 3.004 179.870 176.870 -0.008 0.000 1.085 15 L CA 1.691 56.515 54.840 -0.026 0.000 0.755 15 L CB -0.491 41.476 42.059 -0.154 0.000 0.904 15 L HN 0.725 nan 8.230 nan 0.000 0.435 16 Q N -0.282 119.436 119.800 -0.136 0.000 2.245 16 Q HA -0.122 4.219 4.340 0.001 0.000 0.201 16 Q C 2.163 178.035 176.000 -0.214 0.000 0.955 16 Q CA 0.952 56.676 55.803 -0.132 0.000 0.870 16 Q CB -0.235 28.421 28.738 -0.137 0.000 0.945 16 Q HN 0.472 nan 8.270 nan 0.000 0.461 17 L N 0.711 121.708 121.223 -0.376 0.000 1.994 17 L HA -0.149 4.191 4.340 0.001 0.000 0.208 17 L C 2.466 179.213 176.870 -0.206 0.000 1.071 17 L CA 0.936 55.554 54.840 -0.368 0.000 0.745 17 L CB -0.456 41.295 42.059 -0.513 0.000 0.892 17 L HN 0.102 nan 8.230 nan 0.000 0.431 18 V N 0.215 120.039 119.914 -0.151 0.000 2.490 18 V HA -0.212 3.909 4.120 0.001 0.000 0.250 18 V C 2.561 178.554 176.094 -0.168 0.000 1.061 18 V CA 1.903 64.135 62.300 -0.113 0.000 1.064 18 V CB -1.203 30.591 31.823 -0.049 0.000 0.670 18 V HN 0.599 nan 8.190 nan 0.000 0.461 19 G N -0.520 108.203 108.800 -0.128 0.000 2.402 19 G HA2 -0.235 3.726 3.960 0.001 0.000 0.216 19 G HA3 -0.235 3.726 3.960 0.001 0.000 0.216 19 G C 1.267 176.077 174.900 -0.151 0.000 1.162 19 G CA 0.927 45.904 45.100 -0.205 0.000 0.777 19 G HN 0.478 nan 8.290 nan 0.000 0.539 20 D N 0.355 120.688 120.400 -0.110 0.000 2.117 20 D HA -0.114 4.527 4.640 0.001 0.000 0.197 20 D C 2.518 178.757 176.300 -0.102 0.000 0.987 20 D CA 1.000 54.943 54.000 -0.095 0.000 0.829 20 D CB -0.189 40.555 40.800 -0.093 0.000 0.961 20 D HN 0.510 nan 8.370 nan 0.000 0.460 21 I N -0.898 119.601 120.570 -0.117 0.000 2.353 21 I HA -0.078 4.093 4.170 0.001 0.000 0.248 21 I C 2.006 178.063 176.117 -0.101 0.000 1.119 21 I CA 1.240 62.478 61.300 -0.103 0.000 1.417 21 I CB -0.016 37.926 38.000 -0.097 0.000 1.078 21 I HN -0.134 nan 8.210 nan 0.000 0.421 22 A N 0.344 123.084 122.820 -0.134 0.000 2.121 22 A HA -0.109 4.212 4.320 0.001 0.000 0.218 22 A C 2.155 179.666 177.584 -0.122 0.000 1.154 22 A CA 1.394 53.344 52.037 -0.144 0.000 0.679 22 A CB -0.488 18.375 19.000 -0.228 0.000 0.795 22 A HN 0.728 nan 8.150 nan 0.000 0.458 23 Q N -0.919 118.816 119.800 -0.109 0.000 2.247 23 Q HA 0.076 4.417 4.340 0.001 0.000 0.211 23 Q C -0.440 175.528 176.000 -0.054 0.000 0.861 23 Q CA 0.055 55.813 55.803 -0.075 0.000 0.949 23 Q CB 0.588 29.287 28.738 -0.066 0.000 1.115 23 Q HN 0.420 nan 8.270 nan 0.000 0.507 24 T N 1.844 116.363 114.554 -0.058 0.000 2.723 24 T HA 0.008 4.359 4.350 0.001 0.000 0.297 24 T C 0.961 175.637 174.700 -0.040 0.000 0.925 24 T CA -0.180 61.892 62.100 -0.046 0.000 1.030 24 T CB 1.204 70.038 68.868 -0.055 0.000 0.905 24 T HN 0.169 nan 8.240 nan 0.000 0.502 25 E N 2.924 123.106 120.200 -0.030 0.000 2.114 25 E HA -0.239 4.112 4.350 0.001 0.000 0.199 25 E C 1.117 177.704 176.600 -0.023 0.000 1.008 25 E CA 1.754 58.139 56.400 -0.024 0.000 0.810 25 E CB 0.277 29.967 29.700 -0.017 0.000 0.739 25 E HN 0.628 nan 8.360 nan 0.000 0.456 26 E N -0.137 120.049 120.200 -0.024 0.000 2.216 26 E HA -0.002 4.349 4.350 0.001 0.000 0.192 26 E C 1.985 178.571 176.600 -0.023 0.000 0.988 26 E CA 0.517 56.905 56.400 -0.021 0.000 0.834 26 E CB 0.036 29.724 29.700 -0.021 0.000 0.772 26 E HN 0.299 nan 8.360 nan 0.000 0.479 27 L N -0.514 120.689 121.223 -0.034 0.000 2.416 27 L HA 0.154 4.495 4.340 0.001 0.000 0.216 27 L C 1.330 178.182 176.870 -0.029 0.000 1.098 27 L CA 0.045 54.863 54.840 -0.036 0.000 0.840 27 L CB 0.194 42.217 42.059 -0.060 0.000 0.981 27 L HN -0.087 nan 8.230 nan 0.000 0.462 28 S N 1.438 117.118 115.700 -0.034 0.000 4.053 28 S HA 0.142 4.613 4.470 0.001 0.000 0.184 28 S C 0.370 174.959 174.600 -0.019 0.000 1.324 28 S CA -0.146 58.033 58.200 -0.034 0.000 0.956 28 S CB -0.675 62.498 63.200 -0.045 0.000 1.503 28 S HN 0.181 nan 8.310 nan 0.000 0.440 29 R N 0.575 121.071 120.500 -0.006 0.000 2.832 29 R HA 0.299 4.639 4.340 0.001 0.000 0.271 29 R C 1.043 177.358 176.300 0.025 0.000 0.996 29 R CA -0.823 55.280 56.100 0.006 0.000 0.977 29 R CB 0.717 31.020 30.300 0.006 0.000 1.168 29 R HN 0.387 nan 8.270 nan 0.000 0.482 30 E N 0.943 121.163 120.200 0.033 0.000 2.118 30 E HA -0.214 4.137 4.350 0.001 0.000 0.195 30 E C 0.066 176.725 176.600 0.099 0.000 0.992 30 E CA 1.374 57.812 56.400 0.064 0.000 0.804 30 E CB 0.239 29.972 29.700 0.055 0.000 0.741 30 E HN 0.438 nan 8.360 nan 0.000 0.458 31 D N 0.393 120.823 120.400 0.050 0.000 2.324 31 D HA 0.005 4.645 4.640 0.001 0.000 0.235 31 D C -0.371 175.859 176.300 -0.117 0.000 1.095 31 D CA 0.386 54.382 54.000 -0.007 0.000 0.871 31 D CB 0.361 41.168 40.800 0.010 0.000 0.906 31 D HN -0.010 nan 8.370 nan 0.000 0.522 32 T N 0.176 114.720 114.554 -0.016 0.000 2.749 32 T HA 0.255 4.606 4.350 0.001 0.000 0.287 32 T C -0.217 174.575 174.700 0.153 0.000 0.970 32 T CA -0.336 61.770 62.100 0.009 0.000 0.980 32 T CB 0.932 69.817 68.868 0.028 0.000 0.924 32 T HN 0.083 nan 8.240 nan 0.000 0.456 33 H N 2.479 121.609 119.070 0.099 0.000 2.481 33 H HA 0.468 5.024 4.556 0.001 0.000 0.333 33 H C -0.265 175.158 175.328 0.160 0.000 1.066 33 H CA -0.946 55.167 56.048 0.108 0.000 1.209 33 H CB 1.388 31.241 29.762 0.151 0.000 1.445 33 H HN 0.429 nan 8.280 nan 0.000 0.488 34 I N 4.307 125.003 120.570 0.211 0.000 2.328 34 I HA 0.146 4.316 4.170 0.001 0.000 0.287 34 I C -0.595 175.601 176.117 0.132 0.000 1.012 34 I CA -0.528 60.874 61.300 0.170 0.000 1.195 34 I CB 0.330 38.373 38.000 0.071 0.000 1.350 34 I HN 0.478 nan 8.210 nan 0.000 0.464 39 V N -0.152 119.663 119.914 -0.166 0.000 3.354 39 V HA 0.317 4.438 4.120 0.001 0.000 0.258 39 V C 0.457 176.303 176.094 -0.412 0.000 1.159 39 V CA 0.870 62.976 62.300 -0.323 0.000 1.125 39 V CB -0.585 30.955 31.823 -0.472 0.000 0.774 39 V HN 0.412 nan 8.190 nan 0.000 0.464 40 H N 1.760 120.801 119.070 -0.049 0.000 2.597 40 H HA 0.416 4.972 4.556 0.001 0.000 0.303 40 H C 1.063 176.393 175.328 0.004 0.000 1.057 40 H CA 0.182 56.221 56.048 -0.016 0.000 1.261 40 H CB 1.349 31.128 29.762 0.028 0.000 1.397 40 H HN 0.528 nan 8.280 nan 0.000 0.461 41 E N 2.977 123.226 120.200 0.083 0.000 2.158 41 E HA -0.105 4.246 4.350 0.001 0.000 0.191 41 E C 1.585 178.214 176.600 0.049 0.000 0.982 41 E CA 0.346 56.769 56.400 0.037 0.000 0.823 41 E CB 0.215 29.919 29.700 0.006 0.000 0.766 41 E HN 0.447 nan 8.360 nan 0.000 0.468 42 R N 0.753 121.292 120.500 0.065 0.000 2.094 42 R HA -0.095 4.246 4.340 0.001 0.000 0.239 42 R C 2.532 178.867 176.300 0.058 0.000 1.137 42 R CA 1.936 58.068 56.100 0.054 0.000 0.943 42 R CB -0.255 30.075 30.300 0.050 0.000 0.850 42 R HN 0.146 nan 8.270 nan 0.000 0.433 43 R N 0.231 120.777 120.500 0.076 0.000 2.075 43 R HA -0.126 4.215 4.340 0.001 0.000 0.232 43 R C 2.320 178.666 176.300 0.077 0.000 1.126 43 R CA 1.065 57.209 56.100 0.074 0.000 0.963 43 R CB -0.352 30.004 30.300 0.093 0.000 0.858 43 R HN 0.088 nan 8.270 nan 0.000 0.435 44 L N 1.447 122.715 121.223 0.076 0.000 1.989 44 L HA -0.225 4.116 4.340 0.001 0.000 0.211 44 L C 1.813 178.732 176.870 0.082 0.000 1.071 44 L CA 1.949 56.828 54.840 0.066 0.000 0.749 44 L CB -0.877 41.200 42.059 0.028 0.000 0.890 44 L HN 0.140 nan 8.230 nan 0.000 0.431 45 N N -0.286 118.452 118.700 0.062 0.000 2.149 45 N HA -0.163 4.578 4.740 0.001 0.000 0.188 45 N C 1.727 177.317 175.510 0.133 0.000 1.019 45 N CA 1.551 54.654 53.050 0.089 0.000 0.857 45 N CB -0.249 38.268 38.487 0.050 0.000 0.997 45 N HN 0.542 nan 8.380 nan 0.000 0.426 46 A N -0.278 122.598 122.820 0.093 0.000 1.845 46 A HA -0.088 4.232 4.320 0.001 0.000 0.215 46 A C 2.448 180.088 177.584 0.094 0.000 1.195 46 A CA 1.989 54.073 52.037 0.079 0.000 0.616 46 A CB -1.116 17.917 19.000 0.054 0.000 0.832 46 A HN 0.339 nan 8.150 nan 0.000 0.443 47 S N -1.626 114.134 115.700 0.100 0.000 2.374 47 S HA -0.226 4.245 4.470 0.001 0.000 0.227 47 S C 1.841 176.516 174.600 0.126 0.000 1.037 47 S CA 1.833 60.095 58.200 0.103 0.000 1.024 47 S CB -0.584 62.673 63.200 0.095 0.000 0.861 47 S HN 0.683 nan 8.310 nan 0.000 0.456 48 Y N 2.689 123.002 120.300 0.022 0.000 2.133 48 Y HA -0.165 4.385 4.550 0.001 0.000 0.287 48 Y C 2.027 177.934 175.900 0.013 0.000 1.134 48 Y CA 1.667 59.771 58.100 0.007 0.000 1.133 48 Y CB -0.541 37.912 38.460 -0.012 0.000 0.987 48 Y HN 0.332 nan 8.280 nan 0.000 0.502 49 I N -1.025 119.553 120.570 0.014 0.000 2.315 49 I HA -0.184 3.987 4.170 0.001 0.000 0.248 49 I C 2.012 178.079 176.117 -0.083 0.000 1.117 49 I CA 1.530 62.775 61.300 -0.093 0.000 1.404 49 I CB -1.121 36.895 38.000 0.027 0.000 1.071 49 I HN 0.238 nan 8.210 nan 0.000 0.419 50 L N 1.032 122.254 121.223 -0.001 0.000 2.017 50 L HA -0.155 4.186 4.340 0.001 0.000 0.208 50 L C 2.960 179.889 176.870 0.100 0.000 1.073 50 L CA 1.575 56.446 54.840 0.051 0.000 0.745 50 L CB -0.953 41.203 42.059 0.161 0.000 0.894 50 L HN 0.431 nan 8.230 nan 0.000 0.432 51 A N 0.092 122.960 122.820 0.081 0.000 1.883 51 A HA -0.224 4.097 4.320 0.001 0.000 0.217 51 A C 2.377 179.956 177.584 -0.008 0.000 1.186 51 A CA 1.622 53.716 52.037 0.095 0.000 0.624 51 A CB -0.526 18.490 19.000 0.027 0.000 0.822 51 A HN 0.322 nan 8.150 nan 0.000 0.444 52 R N -0.884 119.511 120.500 -0.175 0.000 2.081 52 R HA -0.145 4.196 4.340 0.001 0.000 0.235 52 R C 2.297 178.530 176.300 -0.111 0.000 1.131 52 R CA 1.632 57.604 56.100 -0.214 0.000 0.960 52 R CB -0.245 29.820 30.300 -0.393 0.000 0.856 52 R HN 0.409 nan 8.270 nan 0.000 0.436 53 K N 0.199 120.547 120.400 -0.087 0.000 2.057 53 K HA -0.183 4.138 4.320 0.001 0.000 0.207 53 K C 1.907 178.505 176.600 -0.003 0.000 1.049 53 K CA 1.270 57.514 56.287 -0.072 0.000 0.931 53 K CB -0.493 31.935 32.500 -0.119 0.000 0.714 53 K HN 0.101 nan 8.250 nan 0.000 0.440 54 Y N 0.863 121.093 120.300 -0.116 0.000 2.114 54 Y HA -0.161 4.389 4.550 0.001 0.000 0.284 54 Y C 1.975 177.856 175.900 -0.032 0.000 1.143 54 Y CA 1.640 59.708 58.100 -0.052 0.000 1.135 54 Y CB -0.880 37.653 38.460 0.122 0.000 0.980 54 Y HN -0.009 nan 8.280 nan 0.000 0.499 55 V N -0.835 119.048 119.914 -0.051 0.000 2.490 55 V HA -0.208 3.912 4.120 0.001 0.000 0.250 55 V C 2.129 178.172 176.094 -0.084 0.000 1.061 55 V CA 2.189 64.395 62.300 -0.157 0.000 1.064 55 V CB -0.980 30.758 31.823 -0.142 0.000 0.670 55 V HN 0.475 nan 8.190 nan 0.000 0.461 56 E N 0.813 120.982 120.200 -0.051 0.000 2.085 56 E HA -0.290 4.061 4.350 0.001 0.000 0.194 56 E C 2.204 178.787 176.600 -0.028 0.000 0.994 56 E CA 2.116 58.490 56.400 -0.043 0.000 0.801 56 E CB -0.143 29.529 29.700 -0.046 0.000 0.743 56 E HN 0.839 nan 8.360 nan 0.000 0.453 57 E N -0.087 120.109 120.200 -0.005 0.000 2.216 57 E HA -0.062 4.288 4.350 0.001 0.000 0.192 57 E C 2.024 178.631 176.600 0.012 0.000 0.988 57 E CA 0.349 56.756 56.400 0.012 0.000 0.834 57 E CB 0.118 29.841 29.700 0.039 0.000 0.772 57 E HN 0.325 nan 8.360 nan 0.000 0.479 58 L N 0.510 121.723 121.223 -0.017 0.000 2.552 58 L HA 0.035 4.376 4.340 0.001 0.000 0.227 58 L C -0.023 176.818 176.870 -0.049 0.000 1.146 58 L CA -0.045 54.767 54.840 -0.048 0.000 0.858 58 L CB -0.411 41.564 42.059 -0.141 0.000 0.969 58 L HN 0.114 nan 8.230 nan 0.000 0.451 59 N N -0.122 118.552 118.700 -0.043 0.000 2.740 59 N HA -0.190 4.551 4.740 0.001 0.000 0.248 59 N C -0.075 175.408 175.510 -0.045 0.000 1.062 59 N CA 0.745 53.773 53.050 -0.037 0.000 0.704 59 N CB -0.959 37.513 38.487 -0.025 0.000 0.968 59 N HN 0.184 nan 8.380 nan 0.000 0.547 60 S N 0.261 115.923 115.700 -0.062 0.000 2.438 60 S HA 0.449 4.920 4.470 0.001 0.000 0.293 60 S C -1.321 173.251 174.600 -0.046 0.000 1.141 60 S CA -1.413 56.749 58.200 -0.063 0.000 1.080 60 S CB 1.006 64.147 63.200 -0.098 0.000 0.978 60 S HN 0.125 nan 8.310 nan 0.000 0.479 61 P HA 0.067 nan 4.420 nan 0.000 0.245 61 P C 0.148 177.449 177.300 0.002 0.000 1.212 61 P CA -0.014 63.080 63.100 -0.012 0.000 0.774 61 P CB -0.102 31.598 31.700 -0.001 0.000 0.999 62 V N 1.545 121.455 119.914 -0.007 0.000 2.843 62 V HA -0.129 3.992 4.120 0.001 0.000 0.305 62 V C 1.049 177.152 176.094 0.015 0.000 1.120 62 V CA 0.647 62.955 62.300 0.013 0.000 1.254 62 V CB -0.246 31.566 31.823 -0.018 0.000 0.901 62 V HN 0.154 nan 8.190 nan 0.000 0.503 63 K N 5.188 125.626 120.400 0.063 0.000 2.156 63 K HA 0.606 4.927 4.320 0.001 0.000 0.271 63 K C -1.024 175.565 176.600 -0.019 0.000 0.995 63 K CA -0.621 55.672 56.287 0.010 0.000 0.890 63 K CB 0.957 33.456 32.500 -0.002 0.000 1.073 63 K HN 0.607 nan 8.250 nan 0.000 0.454 64 I N 4.315 124.850 120.570 -0.058 0.000 2.447 64 I HA 0.255 4.425 4.170 0.001 0.000 0.287 64 I C -0.982 175.143 176.117 0.013 0.000 1.023 64 I CA -1.184 60.092 61.300 -0.039 0.000 1.083 64 I CB 2.075 40.035 38.000 -0.066 0.000 1.245 64 I HN 0.262 nan 8.210 nan 0.000 0.434 65 V N 6.397 126.233 119.914 -0.129 0.000 2.444 65 V HA 0.309 4.430 4.120 0.001 0.000 0.294 65 V C -0.090 175.864 176.094 -0.234 0.000 1.022 65 V CA -0.862 61.266 62.300 -0.287 0.000 0.850 65 V CB 1.785 33.075 31.823 -0.889 0.000 0.992 65 V HN 0.748 nan 8.190 nan 0.000 0.426 66 K N 2.121 122.357 120.400 -0.272 0.000 2.174 66 K HA 0.776 5.097 4.320 0.001 0.000 0.275 66 K C -0.349 176.115 176.600 -0.227 0.000 1.015 66 K CA -0.336 55.780 56.287 -0.286 0.000 0.933 66 K CB 1.926 34.094 32.500 -0.552 0.000 1.025 66 K HN 0.578 nan 8.250 nan 0.000 0.463 67 T N -0.322 114.172 114.554 -0.101 0.000 2.883 67 T HA 0.209 4.560 4.350 0.001 0.000 0.301 67 T C -0.103 174.575 174.700 -0.036 0.000 1.158 67 T CA -0.710 61.363 62.100 -0.044 0.000 1.007 67 T CB 1.858 70.767 68.868 0.068 0.000 1.186 67 T HN 0.652 nan 8.240 nan 0.000 0.499 68 S N 1.199 116.877 115.700 -0.038 0.000 2.505 68 S HA 0.279 4.750 4.470 0.001 0.000 0.216 68 S C 0.635 175.214 174.600 -0.034 0.000 1.018 68 S CA 0.409 58.582 58.200 -0.044 0.000 0.911 68 S CB -0.132 63.035 63.200 -0.055 0.000 0.818 68 S HN 0.907 nan 8.310 nan 0.000 0.497 69 S N 1.380 117.071 115.700 -0.014 0.000 2.451 69 S HA 0.470 4.941 4.470 0.001 0.000 0.301 69 S C 0.568 175.168 174.600 0.000 0.000 1.116 69 S CA -0.747 57.445 58.200 -0.013 0.000 1.093 69 S CB 1.474 64.669 63.200 -0.009 0.000 1.017 69 S HN 0.216 nan 8.310 nan 0.000 0.482 70 L N 3.125 124.342 121.223 -0.010 0.000 2.291 70 L HA 0.117 4.457 4.340 0.001 0.000 0.214 70 L C 1.245 178.110 176.870 -0.009 0.000 1.120 70 L CA 1.878 56.715 54.840 -0.005 0.000 0.799 70 L CB -1.029 41.022 42.059 -0.013 0.000 0.925 70 L HN 0.812 nan 8.230 nan 0.000 0.446 71 D N -0.544 119.849 120.400 -0.012 0.000 2.084 71 D HA -0.242 4.398 4.640 0.001 0.000 0.194 71 D C 1.988 178.273 176.300 -0.026 0.000 0.990 71 D CA 1.529 55.518 54.000 -0.018 0.000 0.826 71 D CB -0.189 40.602 40.800 -0.014 0.000 0.971 71 D HN 0.483 nan 8.370 nan 0.000 0.453 72 E N 0.248 120.442 120.200 -0.010 0.000 2.160 72 E HA -0.217 4.133 4.350 0.001 0.000 0.195 72 E C 1.887 178.456 176.600 -0.052 0.000 0.991 72 E CA 1.041 57.439 56.400 -0.004 0.000 0.810 72 E CB -0.042 29.689 29.700 0.052 0.000 0.742 72 E HN 0.276 nan 8.360 nan 0.000 0.466 73 A N 0.393 123.204 122.820 -0.015 0.000 1.929 73 A HA -0.050 4.271 4.320 0.001 0.000 0.216 73 A C 2.022 179.533 177.584 -0.123 0.000 1.176 73 A CA 0.796 52.807 52.037 -0.043 0.000 0.628 73 A CB -0.207 18.827 19.000 0.057 0.000 0.816 73 A HN 0.280 nan 8.150 nan 0.000 0.444 74 I N -0.543 119.980 120.570 -0.078 0.000 2.703 74 I HA -0.051 4.120 4.170 0.001 0.000 0.259 74 I C 0.416 176.477 176.117 -0.094 0.000 1.151 74 I CA 0.072 61.331 61.300 -0.068 0.000 1.470 74 I CB -0.060 37.918 38.000 -0.037 0.000 1.112 74 I HN 0.160 nan 8.210 nan 0.000 0.437 75 D N 2.001 122.340 120.400 -0.102 0.000 2.502 75 D HA -0.028 4.613 4.640 0.001 0.000 0.249 75 D C 1.106 177.338 176.300 -0.112 0.000 1.188 75 D CA 1.311 55.257 54.000 -0.090 0.000 0.890 75 D CB 0.533 41.289 40.800 -0.074 0.000 1.140 75 D HN 0.478 nan 8.370 nan 0.000 0.505 76 G N 2.938 111.689 108.800 -0.081 0.000 2.179 76 G HA2 -0.210 3.751 3.960 0.001 0.000 0.257 76 G HA3 -0.210 3.751 3.960 0.001 0.000 0.257 76 G C 0.478 175.331 174.900 -0.078 0.000 1.010 76 G CA 0.415 45.473 45.100 -0.071 0.000 0.736 76 G HN 0.848 nan 8.290 nan 0.000 0.513 77 A N -0.455 122.310 122.820 -0.092 0.000 2.407 77 A HA 0.581 4.902 4.320 0.001 0.000 0.248 77 A C 1.154 178.700 177.584 -0.064 0.000 1.082 77 A CA 0.574 52.570 52.037 -0.069 0.000 0.785 77 A CB 0.423 19.390 19.000 -0.055 0.000 1.020 77 A HN 0.269 nan 8.150 nan 0.000 0.489 78 D N 0.278 120.658 120.400 -0.034 0.000 2.262 78 D HA 0.121 4.761 4.640 0.001 0.000 0.212 78 D C -0.656 175.390 176.300 -0.424 0.000 0.964 78 D CA 1.402 55.290 54.000 -0.187 0.000 0.875 78 D CB 0.194 40.958 40.800 -0.060 0.000 0.996 78 D HN 0.502 nan 8.370 nan 0.000 0.497 79 F N 0.429 120.438 119.950 0.098 0.000 2.561 79 F HA 0.455 4.983 4.527 0.001 0.000 0.313 79 F C -0.322 175.532 175.800 0.090 0.000 1.126 79 F CA -0.786 57.295 58.000 0.135 0.000 0.918 79 F CB 2.124 41.205 39.000 0.135 0.000 1.199 79 F HN -0.337 nan 8.300 nan 0.000 0.444 80 I N 4.913 125.633 120.570 0.250 0.000 2.439 80 I HA 0.393 4.564 4.170 0.001 0.000 0.283 80 I C -0.844 175.357 176.117 0.139 0.000 1.023 80 I CA -0.384 61.006 61.300 0.149 0.000 1.100 80 I CB 1.505 39.557 38.000 0.088 0.000 1.238 80 I HN 0.451 nan 8.210 nan 0.000 0.445 81 I N 5.560 126.197 120.570 0.112 0.000 2.304 81 I HA 0.206 4.377 4.170 0.001 0.000 0.291 81 I C 0.056 176.223 176.117 0.083 0.000 1.018 81 I CA -0.351 61.000 61.300 0.084 0.000 1.260 81 I CB 0.959 38.992 38.000 0.055 0.000 1.390 81 I HN 0.501 nan 8.210 nan 0.000 0.475 82 N N 4.477 123.221 118.700 0.073 0.000 2.500 82 N HA 0.130 4.870 4.740 0.001 0.000 0.236 82 N C -0.056 175.480 175.510 0.044 0.000 1.022 82 N CA 0.035 53.117 53.050 0.053 0.000 0.935 82 N CB 0.940 39.446 38.487 0.032 0.000 1.147 82 N HN 0.531 nan 8.380 nan 0.000 0.512 83 T N 1.896 116.486 114.554 0.060 0.000 3.331 83 T HA 0.477 4.828 4.350 0.001 0.000 0.282 83 T C -0.257 174.460 174.700 0.029 0.000 1.010 83 T CA -0.378 61.734 62.100 0.020 0.000 0.928 83 T CB -0.552 68.385 68.868 0.116 0.000 1.154 83 T HN 0.524 nan 8.240 nan 0.000 0.516 84 A N 1.279 124.121 122.820 0.036 0.000 2.327 84 A HA 0.625 4.946 4.320 0.001 0.000 0.283 84 A C -1.065 176.590 177.584 0.118 0.000 1.127 84 A CA -0.404 51.679 52.037 0.077 0.000 0.810 84 A CB 0.381 19.413 19.000 0.053 0.000 1.066 84 A HN 0.516 nan 8.150 nan 0.000 0.492 85 Y N 3.516 123.828 120.300 0.021 0.000 2.749 85 Y HA 0.426 4.977 4.550 0.001 0.000 0.343 85 Y C -2.573 173.378 175.900 0.085 0.000 1.015 85 Y CA -3.228 54.883 58.100 0.019 0.000 1.270 85 Y CB 0.716 39.176 38.460 -0.000 0.000 1.097 85 Y HN 0.485 nan 8.280 nan 0.000 0.571 86 P HA 0.175 nan 4.420 nan 0.000 0.268 86 P C -1.369 176.013 177.300 0.138 0.000 1.208 86 P CA 0.726 63.886 63.100 0.101 0.000 0.777 86 P CB 0.573 32.300 31.700 0.045 0.000 0.875 87 Y N -1.671 118.657 120.300 0.047 0.000 2.788 87 Y HA 0.542 5.093 4.550 0.001 0.000 0.335 87 Y C -1.723 174.254 175.900 0.128 0.000 1.287 87 Y CA -1.368 56.751 58.100 0.032 0.000 1.068 87 Y CB 0.559 38.976 38.460 -0.071 0.000 1.340 87 Y HN 0.123 nan 8.280 nan 0.000 0.449 88 D N 2.721 123.365 120.400 0.406 0.000 2.373 88 D HA 0.364 5.005 4.640 0.001 0.000 0.227 88 D C -1.943 174.593 176.300 0.394 0.000 1.091 88 D CA -2.641 51.545 54.000 0.310 0.000 0.840 88 D CB 1.904 42.922 40.800 0.362 0.000 1.060 88 D HN 0.405 nan 8.370 nan 0.000 0.502 89 P HA -0.058 nan 4.420 nan 0.000 0.226 89 P C 1.006 178.369 177.300 0.105 0.000 1.153 89 P CA 0.488 63.773 63.100 0.309 0.000 0.777 89 P CB 0.490 32.359 31.700 0.281 0.000 0.794 90 R N -1.478 119.011 120.500 -0.018 0.000 2.148 90 R HA -0.082 4.259 4.340 0.001 0.000 0.227 90 R C 1.745 177.755 176.300 -0.484 0.000 1.103 90 R CA 1.332 57.263 56.100 -0.280 0.000 0.983 90 R CB -0.473 29.563 30.300 -0.439 0.000 0.874 90 R HN 0.325 nan 8.270 nan 0.000 0.451 91 Y N -1.910 118.386 120.300 -0.007 0.000 2.607 91 Y HA 0.250 4.800 4.550 0.001 0.000 0.276 91 Y C 0.736 176.528 175.900 -0.181 0.000 1.117 91 Y CA 0.053 58.071 58.100 -0.135 0.000 1.273 91 Y CB 0.410 38.725 38.460 -0.242 0.000 1.282 91 Y HN -0.020 nan 8.280 nan 0.000 0.514 92 H N -1.595 117.537 119.070 0.103 0.000 2.797 92 H HA 0.284 4.841 4.556 0.001 0.000 0.362 92 H C -0.549 174.625 175.328 -0.257 0.000 1.183 92 H CA -0.663 55.297 56.048 -0.148 0.000 1.197 92 H CB 2.073 31.637 29.762 -0.329 0.000 1.835 92 H HN -0.163 nan 8.280 nan 0.000 0.567 93 D N -0.313 119.850 120.400 -0.396 0.000 2.513 93 D HA 0.177 4.818 4.640 0.001 0.000 0.222 93 D C -0.942 174.727 176.300 -1.052 0.000 1.210 93 D CA 0.089 53.767 54.000 -0.537 0.000 0.825 93 D CB 0.729 41.379 40.800 -0.249 0.000 1.037 93 D HN 0.292 nan 8.370 nan 0.000 0.506 94 S N -2.092 112.631 115.700 -1.629 0.000 2.578 94 S HA 0.430 4.901 4.470 0.001 0.000 0.285 94 S C 1.068 175.025 174.600 -1.070 0.000 1.126 94 S CA -0.220 57.265 58.200 -1.191 0.000 0.878 94 S CB 0.624 63.443 63.200 -0.635 0.000 1.091 94 S HN 0.049 nan 8.310 nan 0.000 0.450 95 G N 2.372 110.693 108.800 -0.798 0.000 2.469 95 G HA2 -0.221 3.740 3.960 0.001 0.000 0.220 95 G HA3 -0.221 3.740 3.960 0.001 0.000 0.220 95 G C 1.596 175.815 174.900 -1.135 0.000 1.136 95 G CA 1.585 46.029 45.100 -1.093 0.000 0.759 95 G HN 1.350 nan 8.290 nan 0.000 0.562 96 S N -0.042 115.092 115.700 -0.944 0.000 2.428 96 S HA -0.076 4.395 4.470 0.001 0.000 0.230 96 S C 2.105 176.476 174.600 -0.382 0.000 1.014 96 S CA 1.280 59.138 58.200 -0.570 0.000 0.957 96 S CB -0.300 62.428 63.200 -0.786 0.000 0.784 96 S HN 0.563 nan 8.310 nan 0.000 0.499 97 Q N 1.675 121.137 119.800 -0.564 0.000 2.077 97 Q HA -0.222 4.119 4.340 0.001 0.000 0.206 97 Q C 2.584 178.176 176.000 -0.680 0.000 0.989 97 Q CA 1.966 57.385 55.803 -0.641 0.000 0.853 97 Q CB -0.368 27.765 28.738 -1.008 0.000 0.907 97 Q HN 0.853 nan 8.270 nan 0.000 0.418 98 R N -0.618 119.418 120.500 -0.773 0.000 2.081 98 R HA -0.182 4.159 4.340 0.001 0.000 0.235 98 R C 1.922 178.323 176.300 0.168 0.000 1.131 98 R CA 1.534 57.391 56.100 -0.404 0.000 0.960 98 R CB -0.896 29.208 30.300 -0.327 0.000 0.856 98 R HN 0.336 nan 8.270 nan 0.000 0.436 99 W N 2.402 123.724 121.300 0.037 0.000 2.381 99 W HA -0.111 4.549 4.660 0.001 0.000 0.301 99 W C 1.329 177.964 176.519 0.193 0.000 1.205 99 W CA 1.720 59.227 57.345 0.271 0.000 1.285 99 W CB -0.010 29.612 29.460 0.270 0.000 1.133 99 W HN 0.121 nan 8.180 nan 0.000 0.521 100 D N 0.136 120.758 120.400 0.371 0.000 2.149 100 D HA -0.202 4.439 4.640 0.001 0.000 0.198 100 D C 1.877 178.199 176.300 0.038 0.000 0.990 100 D CA 1.743 55.878 54.000 0.225 0.000 0.839 100 D CB -0.360 40.581 40.800 0.234 0.000 0.948 100 D HN 0.423 nan 8.370 nan 0.000 0.460 101 E N -0.089 120.150 120.200 0.066 0.000 2.076 101 E HA -0.090 4.261 4.350 0.001 0.000 0.190 101 E C 2.318 178.995 176.600 0.129 0.000 0.979 101 E CA 0.660 57.143 56.400 0.140 0.000 0.807 101 E CB 0.231 30.104 29.700 0.289 0.000 0.761 101 E HN 0.233 nan 8.360 nan 0.000 0.454 102 V N -0.815 119.170 119.914 0.118 0.000 2.626 102 V HA -0.148 3.973 4.120 0.001 0.000 0.252 102 V C 2.023 178.026 176.094 -0.152 0.000 1.067 102 V CA 1.861 64.163 62.300 0.004 0.000 1.081 102 V CB -0.699 31.096 31.823 -0.046 0.000 0.686 102 V HN 0.085 nan 8.190 nan 0.000 0.468 103 T N 0.113 114.479 114.554 -0.313 0.000 2.821 103 T HA -0.124 4.227 4.350 0.001 0.000 0.267 103 T C 1.872 176.497 174.700 -0.125 0.000 1.046 103 T CA 2.124 64.003 62.100 -0.368 0.000 1.139 103 T CB -0.244 68.190 68.868 -0.724 0.000 0.871 103 T HN 0.546 nan 8.240 nan 0.000 0.454 104 K N 0.415 120.787 120.400 -0.047 0.000 2.057 104 K HA -0.004 4.317 4.320 0.001 0.000 0.206 104 K C 2.219 178.856 176.600 0.062 0.000 1.050 104 K CA 0.733 57.037 56.287 0.029 0.000 0.935 104 K CB -0.312 32.220 32.500 0.054 0.000 0.715 104 K HN 0.086 nan 8.250 nan 0.000 0.439 105 V N 0.446 120.401 119.914 0.068 0.000 2.407 105 V HA -0.191 3.930 4.120 0.001 0.000 0.248 105 V C 2.191 178.395 176.094 0.184 0.000 1.055 105 V CA 2.186 64.561 62.300 0.126 0.000 1.049 105 V CB -0.730 31.143 31.823 0.084 0.000 0.662 105 V HN 0.532 nan 8.190 nan 0.000 0.455 106 G N -0.787 108.062 108.800 0.081 0.000 2.402 106 G HA2 -0.207 3.754 3.960 0.001 0.000 0.216 106 G HA3 -0.207 3.754 3.960 0.001 0.000 0.216 106 G C 1.480 176.531 174.900 0.252 0.000 1.162 106 G CA 0.726 45.897 45.100 0.119 0.000 0.777 106 G HN 0.547 nan 8.290 nan 0.000 0.539 107 E N 0.066 120.366 120.200 0.166 0.000 2.072 107 E HA -0.078 4.272 4.350 0.001 0.000 0.191 107 E C 2.309 178.991 176.600 0.137 0.000 0.985 107 E CA 0.914 57.417 56.400 0.171 0.000 0.801 107 E CB -0.085 29.699 29.700 0.141 0.000 0.750 107 E HN 0.465 nan 8.360 nan 0.000 0.452 108 K N 0.547 121.011 120.400 0.107 0.000 2.127 108 K HA -0.214 4.106 4.320 0.001 0.000 0.208 108 K C 1.311 177.862 176.600 -0.083 0.000 1.047 108 K CA 1.501 57.791 56.287 0.005 0.000 0.927 108 K CB -0.065 32.426 32.500 -0.015 0.000 0.716 108 K HN 0.289 nan 8.250 nan 0.000 0.450 109 H N -1.535 117.590 119.070 0.092 0.000 2.517 109 H HA 0.138 4.695 4.556 0.001 0.000 0.282 109 H C 0.630 176.000 175.328 0.069 0.000 1.023 109 H CA 0.616 56.727 56.048 0.104 0.000 1.169 109 H CB 0.946 30.803 29.762 0.158 0.000 1.454 109 H HN 0.586 nan 8.280 nan 0.000 0.556 110 G N 0.900 109.761 108.800 0.102 0.000 2.130 110 G HA2 -0.263 3.698 3.960 0.001 0.000 0.216 110 G HA3 -0.263 3.698 3.960 0.001 0.000 0.216 110 G C -0.600 174.177 174.900 -0.204 0.000 0.999 110 G CA -0.450 44.606 45.100 -0.073 0.000 0.686 110 G HN 0.351 nan 8.290 nan 0.000 0.515 111 Y N 0.114 120.476 120.300 0.103 0.000 2.587 111 Y HA 0.512 5.063 4.550 0.001 0.000 0.328 111 Y C 0.517 176.521 175.900 0.172 0.000 0.980 111 Y CA -1.488 56.680 58.100 0.115 0.000 1.272 111 Y CB 0.517 39.027 38.460 0.083 0.000 1.094 111 Y HN 0.285 nan 8.280 nan 0.000 0.503 112 Y N 4.809 125.215 120.300 0.177 0.000 2.526 112 Y HA 0.142 4.693 4.550 0.001 0.000 0.330 112 Y C 0.759 176.827 175.900 0.280 0.000 1.156 112 Y CA -0.625 57.594 58.100 0.198 0.000 1.419 112 Y CB 0.454 39.023 38.460 0.182 0.000 1.250 112 Y HN 0.679 nan 8.280 nan 0.000 0.540 113 R N 2.439 122.752 120.500 -0.313 0.000 3.953 113 R HA -0.168 4.172 4.340 0.001 0.000 0.340 113 R C 0.471 176.751 176.300 -0.033 0.000 1.195 113 R CA 0.896 56.863 56.100 -0.222 0.000 0.929 113 R CB -2.426 27.705 30.300 -0.281 0.000 1.402 113 R HN 1.722 nan 8.270 nan 0.000 0.540 114 G N -0.346 108.465 108.800 0.019 0.000 2.758 114 G HA2 -0.246 3.715 3.960 0.001 0.000 0.686 114 G HA3 -0.246 3.715 3.960 0.001 0.000 0.686 114 G C 0.729 175.654 174.900 0.042 0.000 1.389 114 G CA -0.216 44.864 45.100 -0.033 0.000 0.845 114 G HN 0.094 nan 8.290 nan 0.000 0.572 115 I N 0.520 121.043 120.570 -0.078 0.000 2.454 115 I HA -0.045 4.126 4.170 0.001 0.000 0.254 115 I C 2.153 178.281 176.117 0.018 0.000 1.156 115 I CA 2.126 63.346 61.300 -0.134 0.000 1.433 115 I CB -0.039 37.788 38.000 -0.288 0.000 1.082 115 I HN 0.562 nan 8.210 nan 0.000 0.432 116 D N -0.728 119.708 120.400 0.061 0.000 2.355 116 D HA 0.039 4.680 4.640 0.001 0.000 0.218 116 D C 0.665 177.109 176.300 0.240 0.000 1.004 116 D CA 0.346 54.463 54.000 0.195 0.000 0.880 116 D CB 0.124 41.121 40.800 0.328 0.000 0.911 116 D HN 0.180 nan 8.370 nan 0.000 0.528 117 S N 2.079 117.905 115.700 0.211 0.000 2.681 117 S HA 0.135 4.606 4.470 0.001 0.000 0.313 117 S C 0.288 174.991 174.600 0.171 0.000 1.137 117 S CA -0.358 57.934 58.200 0.154 0.000 1.045 117 S CB 0.702 63.989 63.200 0.145 0.000 1.208 117 S HN 0.080 nan 8.310 nan 0.000 0.523 118 Q N 1.978 121.824 119.800 0.077 0.000 2.297 118 Q HA 0.265 4.606 4.340 0.001 0.000 0.269 118 Q C 0.084 175.988 176.000 -0.160 0.000 1.051 118 Q CA -0.840 55.039 55.803 0.126 0.000 0.869 118 Q CB 1.235 30.087 28.738 0.190 0.000 1.346 118 Q HN 0.772 nan 8.270 nan 0.000 0.457 119 E N 0.981 121.120 120.200 -0.102 0.000 2.414 119 E HA 0.010 4.361 4.350 0.001 0.000 0.263 119 E C -0.353 176.127 176.600 -0.200 0.000 1.000 119 E CA -0.312 55.905 56.400 -0.304 0.000 0.914 119 E CB 0.344 30.027 29.700 -0.029 0.000 0.948 119 E HN 0.410 nan 8.360 nan 0.000 0.444 120 L N 1.363 122.426 121.223 -0.267 0.000 4.696 120 L HA -0.316 4.025 4.340 0.001 0.000 0.425 120 L C -0.502 176.245 176.870 -0.204 0.000 1.115 120 L CA 2.019 56.688 54.840 -0.286 0.000 0.996 120 L CB -3.168 38.626 42.059 -0.442 0.000 2.077 120 L HN 1.005 nan 8.230 nan 0.000 0.792 124 S N 2.897 118.506 115.700 -0.152 0.000 2.549 124 S HA 0.383 4.854 4.470 0.001 0.000 0.283 124 S C 1.044 175.300 174.600 -0.573 0.000 1.320 124 S CA 1.036 59.029 58.200 -0.346 0.000 1.058 124 S CB 0.670 63.633 63.200 -0.395 0.000 0.882 124 S HN 2.048 nan 8.310 nan 0.000 0.498 125 T N 0.205 114.012 114.554 -1.245 0.000 5.334 125 T HA -0.299 4.051 4.350 0.001 0.000 0.288 125 T C 0.497 175.061 174.700 -0.226 0.000 1.733 125 T CA 1.419 62.873 62.100 -1.078 0.000 2.925 125 T CB -2.466 66.020 68.868 -0.638 0.000 1.649 125 T HN 0.665 nan 8.240 nan 0.000 1.007 126 Y N 2.841 123.081 120.300 -0.100 0.000 2.153 126 Y HA 0.206 4.757 4.550 0.001 0.000 0.289 126 Y C 1.641 177.607 175.900 0.110 0.000 1.127 126 Y CA 1.913 60.028 58.100 0.025 0.000 1.131 126 Y CB -0.110 38.405 38.460 0.091 0.000 0.995 126 Y HN 0.818 nan 8.280 nan 0.000 0.505 127 T N -2.159 112.572 114.554 0.294 0.000 2.940 127 T HA 0.353 4.703 4.350 0.001 0.000 0.288 127 T C -1.605 173.394 174.700 0.498 0.000 1.033 127 T CA -0.586 61.679 62.100 0.276 0.000 1.033 127 T CB 1.822 70.856 68.868 0.276 0.000 1.079 127 T HN 0.161 nan 8.240 nan 0.000 0.496 128 Y N 3.340 123.822 120.300 0.304 0.000 2.326 128 Y HA 0.425 4.976 4.550 0.001 0.000 0.329 128 Y C 0.556 176.612 175.900 0.261 0.000 0.973 128 Y CA -1.009 57.303 58.100 0.353 0.000 1.162 128 Y CB 0.845 39.523 38.460 0.363 0.000 1.147 128 Y HN 1.210 nan 8.280 nan 0.000 0.456 129 V N 6.095 125.854 119.914 -0.259 0.000 5.578 129 V HA -0.411 3.710 4.120 0.001 0.000 0.275 129 V C 0.710 176.825 176.094 0.035 0.000 0.642 129 V CA 1.559 63.751 62.300 -0.179 0.000 0.613 129 V CB -2.777 28.876 31.823 -0.284 0.000 0.301 129 V HN 1.188 nan 8.190 nan 0.000 0.782 130 L N -2.194 119.096 121.223 0.112 0.000 3.363 130 L HA -0.366 3.975 4.340 0.001 0.000 0.346 130 L C 2.144 179.147 176.870 0.221 0.000 3.762 130 L CA 1.967 56.907 54.840 0.167 0.000 1.796 130 L CB -2.432 39.708 42.059 0.135 0.000 3.000 130 L HN 0.570 nan 8.230 nan 0.000 0.779 131 S N -0.578 115.279 115.700 0.263 0.000 2.402 131 S HA -0.078 4.393 4.470 0.001 0.000 0.229 131 S C 1.112 175.924 174.600 0.354 0.000 1.021 131 S CA 1.135 59.562 58.200 0.377 0.000 0.974 131 S CB -0.068 63.445 63.200 0.522 0.000 0.800 131 S HN 0.570 nan 8.310 nan 0.000 0.484 132 S N -0.023 115.886 115.700 0.347 0.000 3.581 132 S HA -0.256 4.215 4.470 0.001 0.000 0.354 132 S C 0.600 175.398 174.600 0.329 0.000 1.059 132 S CA 0.763 59.168 58.200 0.342 0.000 1.060 132 S CB -2.116 61.181 63.200 0.162 0.000 0.908 132 S HN 0.690 nan 8.310 nan 0.000 0.475 133 Y N 2.221 122.714 120.300 0.321 0.000 2.069 133 Y HA -0.199 4.352 4.550 0.001 0.000 0.278 133 Y C -0.448 175.553 175.900 0.169 0.000 1.175 133 Y CA 2.429 60.692 58.100 0.271 0.000 1.134 133 Y CB -1.494 37.048 38.460 0.137 0.000 0.965 133 Y HN 0.347 nan 8.280 nan 0.000 0.498 134 P HA -0.140 nan 4.420 nan 0.000 0.216 134 P C 0.047 177.282 177.300 -0.109 0.000 1.153 134 P CA 2.002 65.038 63.100 -0.107 0.000 0.858 134 P CB -0.111 31.618 31.700 0.048 0.000 0.789 138 L N 2.248 123.404 121.223 -0.111 0.000 2.056 138 L HA 0.181 4.522 4.340 0.001 0.000 0.207 138 L C 2.100 178.946 176.870 -0.042 0.000 1.078 138 L CA 2.482 57.282 54.840 -0.067 0.000 0.749 138 L CB -0.521 41.503 42.059 -0.058 0.000 0.901 138 L HN 0.307 nan 8.230 nan 0.000 0.433 139 A N -0.836 121.954 122.820 -0.050 0.000 1.969 139 A HA -0.097 4.224 4.320 0.001 0.000 0.218 139 A C 2.219 179.796 177.584 -0.012 0.000 1.169 139 A CA 1.710 53.726 52.037 -0.034 0.000 0.635 139 A CB -0.709 18.258 19.000 -0.055 0.000 0.810 139 A HN 0.502 nan 8.150 nan 0.000 0.445 140 L N -1.107 120.116 121.223 -0.002 0.000 2.179 140 L HA -0.091 4.249 4.340 0.001 0.000 0.208 140 L C 2.456 179.351 176.870 0.041 0.000 1.096 140 L CA 1.033 55.902 54.840 0.048 0.000 0.779 140 L CB -0.400 41.726 42.059 0.111 0.000 0.922 140 L HN 0.410 nan 8.230 nan 0.000 0.443 141 E N 0.479 120.691 120.200 0.020 0.000 2.051 141 E HA -0.224 4.126 4.350 0.001 0.000 0.192 141 E C 2.276 178.880 176.600 0.008 0.000 0.991 141 E CA 1.276 57.684 56.400 0.013 0.000 0.799 141 E CB -0.078 29.621 29.700 -0.003 0.000 0.748 141 E HN 0.433 nan 8.360 nan 0.000 0.449 142 I N 0.940 121.512 120.570 0.002 0.000 2.208 142 I HA -0.292 3.878 4.170 0.001 0.000 0.245 142 I C 2.483 178.603 176.117 0.005 0.000 1.097 142 I CA 1.054 62.355 61.300 0.002 0.000 1.363 142 I CB -0.268 37.734 38.000 0.003 0.000 1.051 142 I HN 0.106 nan 8.210 nan 0.000 0.413 143 A N 0.492 123.319 122.820 0.012 0.000 1.969 143 A HA -0.208 4.113 4.320 0.001 0.000 0.218 143 A C 2.376 179.970 177.584 0.016 0.000 1.169 143 A CA 2.013 54.059 52.037 0.014 0.000 0.635 143 A CB -0.937 18.078 19.000 0.024 0.000 0.810 143 A HN 0.475 nan 8.150 nan 0.000 0.445 144 E N 0.522 120.735 120.200 0.023 0.000 2.152 144 E HA -0.019 4.331 4.350 0.001 0.000 0.192 144 E C 1.333 177.938 176.600 0.007 0.000 0.983 144 E CA 1.245 57.658 56.400 0.021 0.000 0.818 144 E CB -0.415 29.302 29.700 0.029 0.000 0.758 144 E HN 0.768 nan 8.360 nan 0.000 0.467 151 P HA -0.043 nan 4.420 nan 0.000 0.223 151 P C 0.910 178.141 177.300 -0.115 0.000 1.151 151 P CA 1.210 64.260 63.100 -0.083 0.000 0.787 151 P CB 0.177 31.836 31.700 -0.067 0.000 0.788 152 K N -0.777 119.546 120.400 -0.128 0.000 2.446 152 K HA 0.372 4.693 4.320 0.001 0.000 0.203 152 K C 0.573 177.042 176.600 -0.218 0.000 1.027 152 K CA -0.330 55.860 56.287 -0.162 0.000 1.166 152 K CB 0.398 32.818 32.500 -0.133 0.000 0.869 152 K HN 0.068 nan 8.250 nan 0.000 0.504 153 A N 0.526 123.223 122.820 -0.204 0.000 2.286 153 A HA 0.405 4.726 4.320 0.001 0.000 0.286 153 A C -1.057 176.395 177.584 -0.221 0.000 1.097 153 A CA -0.334 51.579 52.037 -0.208 0.000 0.821 153 A CB 0.207 19.136 19.000 -0.118 0.000 1.076 153 A HN 0.199 nan 8.150 nan 0.000 0.490 154 Y N 0.763 120.979 120.300 -0.140 0.000 2.335 154 Y HA 0.419 4.970 4.550 0.001 0.000 0.339 154 Y C 0.306 176.280 175.900 0.123 0.000 0.987 154 Y CA -0.129 58.014 58.100 0.070 0.000 1.140 154 Y CB 1.404 40.043 38.460 0.298 0.000 1.173 154 Y HN 0.681 nan 8.280 nan 0.000 0.486 158 T N -0.645 113.952 114.554 0.072 0.000 2.999 158 T HA 0.289 4.640 4.350 0.001 0.000 0.247 158 T C 0.495 175.140 174.700 -0.090 0.000 1.012 158 T CA 0.793 62.912 62.100 0.033 0.000 1.048 158 T CB 0.502 69.378 68.868 0.013 0.000 1.020 158 T HN 0.590 nan 8.240 nan 0.000 0.478 159 A N 2.484 125.238 122.820 -0.109 0.000 2.445 159 A HA 0.434 4.755 4.320 0.001 0.000 0.242 159 A C 0.239 177.696 177.584 -0.213 0.000 1.075 159 A CA -0.249 51.677 52.037 -0.185 0.000 0.777 159 A CB 0.085 18.997 19.000 -0.147 0.000 1.013 159 A HN 0.293 nan 8.150 nan 0.000 0.493 160 N N 1.496 120.010 118.700 -0.309 0.000 2.495 160 N HA 0.461 5.202 4.740 0.001 0.000 0.280 160 N C -2.722 172.552 175.510 -0.394 0.000 1.168 160 N CA -1.398 51.407 53.050 -0.409 0.000 0.978 160 N CB 0.793 39.014 38.487 -0.442 0.000 1.191 160 N HN 0.424 nan 8.380 nan 0.000 0.497 161 P HA 0.114 nan 4.420 nan 0.000 0.282 161 P C 0.691 177.744 177.300 -0.412 0.000 1.262 161 P CA -0.239 62.317 63.100 -0.906 0.000 0.773 161 P CB 1.055 32.263 31.700 -0.819 0.000 0.879 162 V N 3.857 123.619 119.914 -0.253 0.000 2.379 162 V HA -0.204 3.917 4.120 0.001 0.000 0.245 162 V C 2.005 178.134 176.094 0.058 0.000 1.044 162 V CA 1.593 63.859 62.300 -0.058 0.000 1.036 162 V CB -1.383 30.428 31.823 -0.020 0.000 0.664 162 V HN 0.439 nan 8.190 nan 0.000 0.453 163 F N 1.839 121.771 119.950 -0.030 0.000 2.051 163 F HA -0.136 4.392 4.527 0.001 0.000 0.296 163 F C 2.303 178.056 175.800 -0.078 0.000 1.122 163 F CA 2.112 60.091 58.000 -0.035 0.000 1.201 163 F CB -0.735 38.284 39.000 0.031 0.000 0.978 163 F HN 0.171 nan 8.300 nan 0.000 0.472 164 E N 0.655 120.732 120.200 -0.205 0.000 2.058 164 E HA -0.206 4.144 4.350 0.001 0.000 0.194 164 E C 2.349 178.786 176.600 -0.271 0.000 0.997 164 E CA 2.116 58.316 56.400 -0.333 0.000 0.801 164 E CB -0.522 29.047 29.700 -0.218 0.000 0.746 164 E HN 0.509 nan 8.360 nan 0.000 0.450 165 I N 0.232 120.682 120.570 -0.199 0.000 2.202 165 I HA -0.264 3.907 4.170 0.001 0.000 0.242 165 I C 2.137 178.154 176.117 -0.167 0.000 1.091 165 I CA 1.312 62.498 61.300 -0.189 0.000 1.368 165 I CB -0.356 37.554 38.000 -0.149 0.000 1.058 165 I HN 0.123 nan 8.210 nan 0.000 0.410 166 T N -0.271 114.223 114.554 -0.101 0.000 2.746 166 T HA -0.268 4.082 4.350 0.001 0.000 0.267 166 T C 1.800 176.434 174.700 -0.109 0.000 1.039 166 T CA 1.583 63.644 62.100 -0.065 0.000 1.142 166 T CB -0.231 68.634 68.868 -0.005 0.000 0.866 166 T HN 0.274 nan 8.240 nan 0.000 0.444 167 Q N 1.230 120.943 119.800 -0.145 0.000 2.050 167 Q HA 0.020 4.361 4.340 0.001 0.000 0.202 167 Q C 2.339 178.096 176.000 -0.406 0.000 0.980 167 Q CA 1.861 57.532 55.803 -0.221 0.000 0.840 167 Q CB -0.661 27.912 28.738 -0.275 0.000 0.898 167 Q HN 0.485 nan 8.270 nan 0.000 0.424 168 A N -0.518 121.970 122.820 -0.554 0.000 1.877 168 A HA -0.140 4.180 4.320 0.001 0.000 0.216 168 A C 2.300 179.522 177.584 -0.604 0.000 1.186 168 A CA 1.712 53.151 52.037 -0.996 0.000 0.620 168 A CB -1.001 17.447 19.000 -0.920 0.000 0.822 168 A HN 0.286 nan 8.150 nan 0.000 0.443 169 V N 0.131 119.882 119.914 -0.273 0.000 2.255 169 V HA -0.263 3.858 4.120 0.001 0.000 0.247 169 V C 2.748 178.792 176.094 -0.083 0.000 1.051 169 V CA 2.125 64.368 62.300 -0.095 0.000 1.018 169 V CB -0.824 30.963 31.823 -0.060 0.000 0.641 169 V HN 0.469 nan 8.190 nan 0.000 0.445 170 R N -0.258 120.171 120.500 -0.117 0.000 2.112 170 R HA -0.211 4.130 4.340 0.001 0.000 0.242 170 R C 2.453 178.705 176.300 -0.080 0.000 1.137 170 R CA 2.237 58.287 56.100 -0.082 0.000 0.944 170 R CB -0.668 29.582 30.300 -0.084 0.000 0.857 170 R HN 0.473 nan 8.270 nan 0.000 0.435 171 R N -0.748 119.644 120.500 -0.180 0.000 2.062 171 R HA -0.112 4.229 4.340 0.001 0.000 0.229 171 R C 2.046 178.375 176.300 0.048 0.000 1.128 171 R CA 1.306 57.323 56.100 -0.138 0.000 0.960 171 R CB -0.111 30.001 30.300 -0.313 0.000 0.855 171 R HN 0.232 nan 8.270 nan 0.000 0.432 172 W N 0.751 122.066 121.300 0.026 0.000 2.576 172 W HA 0.091 4.752 4.660 0.001 0.000 0.270 172 W C 1.148 177.683 176.519 0.027 0.000 1.255 172 W CA 0.641 58.007 57.345 0.035 0.000 1.314 172 W CB -0.763 28.727 29.460 0.050 0.000 1.101 172 W HN 0.101 nan 8.180 nan 0.000 0.595 173 T N -3.433 111.249 114.554 0.212 0.000 2.919 173 T HA 0.620 4.971 4.350 0.001 0.000 0.282 173 T C 1.233 175.973 174.700 0.067 0.000 1.020 173 T CA 0.025 62.198 62.100 0.121 0.000 0.994 173 T CB 1.873 70.795 68.868 0.092 0.000 1.180 173 T HN -0.058 nan 8.240 nan 0.000 0.566 174 G N -0.323 108.501 108.800 0.039 0.000 2.683 174 G HA2 0.411 4.371 3.960 0.001 0.000 0.213 174 G HA3 0.411 4.371 3.960 0.001 0.000 0.213 174 G C 0.791 175.685 174.900 -0.010 0.000 1.142 174 G CA 0.148 45.256 45.100 0.013 0.000 0.793 174 G HN 1.208 nan 8.290 nan 0.000 0.534 175 A N 0.646 123.461 122.820 -0.008 0.000 2.587 175 A HA 0.155 4.475 4.320 0.001 0.000 0.233 175 A C 0.608 178.164 177.584 -0.046 0.000 1.049 175 A CA 0.000 52.020 52.037 -0.029 0.000 0.754 175 A CB 0.013 19.005 19.000 -0.013 0.000 0.977 175 A HN 0.227 nan 8.150 nan 0.000 0.509 176 N N 1.458 120.104 118.700 -0.091 0.000 3.050 176 N HA 0.199 4.940 4.740 0.001 0.000 0.289 176 N C -0.564 174.925 175.510 -0.034 0.000 1.209 176 N CA 0.099 53.067 53.050 -0.137 0.000 1.154 176 N CB -0.503 37.772 38.487 -0.355 0.000 1.444 176 N HN 0.604 nan 8.380 nan 0.000 0.529 177 I N 1.242 121.825 120.570 0.021 0.000 2.488 177 I HA 0.459 4.630 4.170 0.001 0.000 0.299 177 I C -0.855 175.320 176.117 0.097 0.000 0.984 177 I CA -0.689 60.653 61.300 0.071 0.000 1.250 177 I CB 1.171 39.186 38.000 0.026 0.000 1.389 177 I HN -0.080 nan 8.210 nan 0.000 0.488 178 V N 5.818 125.805 119.914 0.121 0.000 2.668 178 V HA 0.483 4.604 4.120 0.001 0.000 0.304 178 V C 0.198 176.296 176.094 0.007 0.000 1.071 178 V CA -0.611 61.701 62.300 0.020 0.000 0.894 178 V CB 1.591 33.401 31.823 -0.023 0.000 1.008 178 V HN 0.887 nan 8.190 nan 0.000 0.425 179 G N 3.006 111.736 108.800 -0.117 0.000 2.372 179 G HA2 0.624 4.584 3.960 0.001 0.000 0.283 179 G HA3 0.624 4.584 3.960 0.001 0.000 0.283 179 G C -1.228 173.512 174.900 -0.267 0.000 1.177 179 G CA -0.055 45.003 45.100 -0.070 0.000 0.842 179 G HN 0.356 nan 8.290 nan 0.000 0.503 180 F N 0.473 120.331 119.950 -0.152 0.000 2.520 180 F HA 0.642 5.170 4.527 0.001 0.000 0.322 180 F C 0.263 176.005 175.800 -0.097 0.000 1.103 180 F CA -0.825 57.057 58.000 -0.197 0.000 0.926 180 F CB 2.332 41.114 39.000 -0.364 0.000 1.154 180 F HN 0.629 nan 8.300 nan 0.000 0.453 181 C N 3.006 122.352 119.300 0.076 0.000 3.247 181 C HA 0.429 4.889 4.460 0.001 0.000 0.375 181 C C -0.929 174.163 174.990 0.171 0.000 1.102 181 C CA -0.609 58.469 59.018 0.099 0.000 1.227 181 C CB 0.747 28.482 27.740 -0.009 0.000 1.586 181 C HN 0.935 nan 8.230 nan 0.000 0.544 182 H N 2.187 121.286 119.070 0.048 0.000 2.490 182 H HA 0.330 4.887 4.556 0.001 0.000 0.285 182 H C 1.453 176.763 175.328 -0.029 0.000 1.127 182 H CA 0.665 56.730 56.048 0.028 0.000 0.993 182 H CB 0.306 30.110 29.762 0.070 0.000 1.653 182 H HN 0.900 nan 8.280 nan 0.000 0.557 183 G N -0.457 108.305 108.800 -0.064 0.000 2.470 183 G HA2 -0.206 3.754 3.960 0.001 0.000 0.220 183 G HA3 -0.206 3.754 3.960 0.001 0.000 0.220 183 G C 1.687 176.408 174.900 -0.299 0.000 1.121 183 G CA 0.831 45.836 45.100 -0.158 0.000 0.766 183 G HN 0.428 nan 8.290 nan 0.000 0.553 184 V N 1.255 120.962 119.914 -0.346 0.000 2.660 184 V HA -0.096 4.025 4.120 0.001 0.000 0.257 184 V C 2.983 178.775 176.094 -0.502 0.000 1.088 184 V CA 2.245 64.264 62.300 -0.469 0.000 1.106 184 V CB -0.527 30.959 31.823 -0.562 0.000 0.686 184 V HN 0.432 nan 8.190 nan 0.000 0.481 185 A N -0.009 122.491 122.820 -0.533 0.000 2.019 185 A HA -0.015 4.306 4.320 0.001 0.000 0.219 185 A C 2.322 179.731 177.584 -0.292 0.000 1.164 185 A CA 1.522 53.336 52.037 -0.372 0.000 0.644 185 A CB -1.164 17.586 19.000 -0.416 0.000 0.805 185 A HN 0.693 nan 8.150 nan 0.000 0.449 186 G N -0.819 107.763 108.800 -0.363 0.000 2.479 186 G HA2 -0.107 3.854 3.960 0.001 0.000 0.220 186 G HA3 -0.107 3.854 3.960 0.001 0.000 0.220 186 G C 1.459 176.040 174.900 -0.532 0.000 1.115 186 G CA 0.965 45.844 45.100 -0.369 0.000 0.757 186 G HN 0.400 nan 8.290 nan 0.000 0.560 187 V N -0.297 119.177 119.914 -0.734 0.000 2.490 187 V HA -0.154 3.967 4.120 0.001 0.000 0.250 187 V C 2.315 177.462 176.094 -1.579 0.000 1.061 187 V CA 1.481 63.051 62.300 -1.217 0.000 1.064 187 V CB -0.473 30.484 31.823 -1.444 0.000 0.670 187 V HN 0.523 nan 8.190 nan 0.000 0.461 188 Y N 0.266 120.030 120.300 -0.893 0.000 2.352 188 Y HA -0.137 4.413 4.550 0.001 0.000 0.292 188 Y C 2.586 178.221 175.900 -0.443 0.000 1.136 188 Y CA 1.815 59.580 58.100 -0.559 0.000 1.227 188 Y CB -0.124 38.179 38.460 -0.261 0.000 0.991 188 Y HN 0.338 nan 8.280 nan 0.000 0.545 189 E N -0.017 119.984 120.200 -0.332 0.000 2.152 189 E HA -0.135 4.216 4.350 0.001 0.000 0.192 189 E C 2.097 178.475 176.600 -0.371 0.000 0.983 189 E CA 1.132 57.375 56.400 -0.262 0.000 0.818 189 E CB 0.054 29.624 29.700 -0.217 0.000 0.758 189 E HN 0.302 nan 8.360 nan 0.000 0.467 190 V N 0.929 120.465 119.914 -0.630 0.000 2.295 190 V HA -0.248 3.873 4.120 0.001 0.000 0.246 190 V C 2.124 177.951 176.094 -0.444 0.000 1.049 190 V CA 1.582 63.475 62.300 -0.678 0.000 1.024 190 V CB -0.721 30.544 31.823 -0.930 0.000 0.648 190 V HN 0.215 nan 8.190 nan 0.000 0.447 191 F N 1.560 121.298 119.950 -0.354 0.000 2.134 191 F HA -0.141 4.387 4.527 0.001 0.000 0.299 191 F C 2.607 178.343 175.800 -0.107 0.000 1.097 191 F CA 1.321 59.200 58.000 -0.202 0.000 1.264 191 F CB -1.260 37.629 39.000 -0.185 0.000 1.001 191 F HN 0.412 nan 8.300 nan 0.000 0.479 192 E N 0.621 120.866 120.200 0.075 0.000 2.051 192 E HA -0.204 4.147 4.350 0.001 0.000 0.192 192 E C 1.853 178.472 176.600 0.030 0.000 0.991 192 E CA 1.190 57.626 56.400 0.059 0.000 0.799 192 E CB -0.477 29.249 29.700 0.044 0.000 0.748 192 E HN 0.171 nan 8.360 nan 0.000 0.449 193 K N 0.534 120.912 120.400 -0.038 0.000 2.280 193 K HA -0.038 4.283 4.320 0.001 0.000 0.202 193 K C 1.856 178.473 176.600 0.028 0.000 1.047 193 K CA 0.780 57.060 56.287 -0.011 0.000 0.942 193 K CB -0.032 32.367 32.500 -0.170 0.000 0.739 193 K HN 0.370 nan 8.250 nan 0.000 0.457 194 L N 0.907 122.119 121.223 -0.018 0.000 2.741 194 L HA 0.067 4.408 4.340 0.001 0.000 0.237 194 L C -0.693 176.201 176.870 0.040 0.000 1.178 194 L CA -0.223 54.642 54.840 0.042 0.000 0.973 194 L CB -0.228 41.845 42.059 0.024 0.000 1.255 194 L HN 0.035 nan 8.230 nan 0.000 0.498 195 D N 1.011 121.444 120.400 0.054 0.000 2.723 195 D HA -0.168 4.473 4.640 0.001 0.000 0.236 195 D C -0.445 175.865 176.300 0.016 0.000 1.138 195 D CA 0.994 55.019 54.000 0.043 0.000 0.676 195 D CB -1.279 39.543 40.800 0.036 0.000 1.069 195 D HN 0.244 nan 8.370 nan 0.000 0.430 196 L N 0.276 121.525 121.223 0.042 0.000 2.313 196 L HA 0.327 4.668 4.340 0.001 0.000 0.283 196 L C 0.658 177.601 176.870 0.121 0.000 1.013 196 L CA -1.048 53.818 54.840 0.044 0.000 0.816 196 L CB 1.654 43.715 42.059 0.004 0.000 1.236 196 L HN -0.159 nan 8.230 nan 0.000 0.419 197 D N 5.061 125.554 120.400 0.155 0.000 2.412 197 D HA 0.039 4.679 4.640 0.001 0.000 0.257 197 D C -1.660 174.706 176.300 0.110 0.000 1.217 197 D CA -1.449 52.633 54.000 0.138 0.000 0.897 197 D CB 1.546 42.423 40.800 0.129 0.000 1.132 197 D HN 0.221 nan 8.370 nan 0.000 0.493 198 P HA -0.164 nan 4.420 nan 0.000 0.215 198 P C 0.880 178.236 177.300 0.092 0.000 1.153 198 P CA 1.323 64.490 63.100 0.111 0.000 0.853 198 P CB 0.006 31.969 31.700 0.438 0.000 0.788 199 E N -0.422 119.868 120.200 0.151 0.000 2.478 199 E HA -0.117 4.234 4.350 0.001 0.000 0.198 199 E C 1.383 178.017 176.600 0.057 0.000 1.046 199 E CA 0.624 57.106 56.400 0.137 0.000 0.870 199 E CB -0.627 29.152 29.700 0.131 0.000 0.818 199 E HN 0.177 nan 8.360 nan 0.000 0.527 200 E N 0.829 121.040 120.200 0.018 0.000 2.463 200 E HA 0.102 4.453 4.350 0.001 0.000 0.193 200 E C -0.478 176.048 176.600 -0.123 0.000 1.041 200 E CA -0.002 56.352 56.400 -0.076 0.000 0.879 200 E CB 1.033 30.675 29.700 -0.097 0.000 0.997 200 E HN 0.102 nan 8.360 nan 0.000 0.478 201 V N 1.747 121.623 119.914 -0.064 0.000 2.427 201 V HA 0.121 4.241 4.120 0.001 0.000 0.286 201 V C -0.178 175.967 176.094 0.085 0.000 1.034 201 V CA -0.881 61.385 62.300 -0.056 0.000 0.893 201 V CB 1.767 33.308 31.823 -0.470 0.000 0.982 201 V HN -0.049 nan 8.190 nan 0.000 0.452 202 D N 6.237 126.688 120.400 0.085 0.000 2.396 202 D HA 0.343 4.983 4.640 0.001 0.000 0.225 202 D C -0.538 175.894 176.300 0.220 0.000 1.121 202 D CA -0.344 53.708 54.000 0.086 0.000 0.853 202 D CB 0.455 41.269 40.800 0.025 0.000 1.043 202 D HN 0.534 nan 8.370 nan 0.000 0.500 203 W N 3.028 124.377 121.300 0.081 0.000 2.992 203 W HA 0.656 5.317 4.660 0.001 0.000 0.342 203 W C -1.498 175.110 176.519 0.149 0.000 1.176 203 W CA -1.106 56.325 57.345 0.144 0.000 1.118 203 W CB 0.829 30.402 29.460 0.189 0.000 1.457 203 W HN 0.343 nan 8.180 nan 0.000 0.573 204 Q N 1.647 121.678 119.800 0.385 0.000 2.438 204 Q HA 0.484 4.824 4.340 0.001 0.000 0.272 204 Q C -1.802 174.420 176.000 0.370 0.000 0.994 204 Q CA -0.560 55.386 55.803 0.239 0.000 0.887 204 Q CB 3.029 31.843 28.738 0.126 0.000 1.432 204 Q HN 0.636 nan 8.270 nan 0.000 0.392 205 V N -0.761 119.358 119.914 0.341 0.000 3.046 205 V HA 1.106 5.227 4.120 0.001 0.000 0.316 205 V C -1.101 175.106 176.094 0.189 0.000 1.104 205 V CA 0.021 62.441 62.300 0.200 0.000 1.006 205 V CB 1.605 33.444 31.823 0.027 0.000 1.058 205 V HN 1.034 nan 8.190 nan 0.000 0.440 206 A N 0.180 123.074 122.820 0.124 0.000 2.597 206 A HA 1.010 5.331 4.320 0.001 0.000 0.292 206 A C -0.027 177.587 177.584 0.049 0.000 1.057 206 A CA 0.200 52.283 52.037 0.077 0.000 0.674 206 A CB 1.016 20.057 19.000 0.068 0.000 1.278 206 A HN 2.648 nan 8.150 nan 0.000 0.416 207 G N -1.161 107.610 108.800 -0.048 0.000 2.341 207 G HA2 0.537 4.498 3.960 0.001 0.000 0.059 207 G HA3 0.537 4.498 3.960 0.001 0.000 0.059 207 G C -1.214 173.536 174.900 -0.249 0.000 0.897 207 G CA 0.551 45.594 45.100 -0.096 0.000 1.142 207 G HN 1.924 nan 8.290 nan 0.000 0.433 208 V N 0.822 120.584 119.914 -0.254 0.000 3.078 208 V HA 0.679 4.800 4.120 0.001 0.000 0.311 208 V C -0.281 175.603 176.094 -0.351 0.000 1.138 208 V CA -0.665 61.361 62.300 -0.456 0.000 1.007 208 V CB 1.872 33.377 31.823 -0.530 0.000 1.045 208 V HN 0.893 nan 8.190 nan 0.000 0.432 209 N N 2.285 120.730 118.700 -0.426 0.000 2.357 209 N HA 0.014 4.755 4.740 0.001 0.000 0.257 209 N C 0.545 175.922 175.510 -0.222 0.000 1.250 209 N CA 1.493 54.365 53.050 -0.297 0.000 0.862 209 N CB -0.356 37.993 38.487 -0.231 0.000 1.066 209 N HN 0.850 nan 8.380 nan 0.000 0.468 210 H N 0.378 119.329 119.070 -0.198 0.000 2.921 210 H HA -0.185 4.371 4.556 0.001 0.000 0.281 210 H C 0.303 175.502 175.328 -0.216 0.000 1.165 210 H CA 0.461 56.363 56.048 -0.243 0.000 1.151 210 H CB -1.237 28.320 29.762 -0.342 0.000 1.311 210 H HN 0.627 nan 8.280 nan 0.000 0.361 211 G N 0.769 109.497 108.800 -0.120 0.000 4.831 211 G HA2 0.447 4.407 3.960 0.001 0.000 0.231 211 G HA3 0.447 4.407 3.960 0.001 0.000 0.231 211 G C 0.024 174.736 174.900 -0.312 0.000 1.006 211 G CA -0.091 44.919 45.100 -0.150 0.000 0.792 211 G HN 0.372 nan 8.290 nan 0.000 0.546 212 I N -3.337 116.926 120.570 -0.512 0.000 2.607 212 I HA 0.921 5.091 4.170 0.001 0.000 0.305 212 I C -0.944 174.757 176.117 -0.692 0.000 0.995 212 I CA -1.600 59.471 61.300 -0.381 0.000 1.148 212 I CB 1.721 39.570 38.000 -0.250 0.000 1.323 212 I HN 0.014 nan 8.210 nan 0.000 0.461 213 W N 4.078 125.266 121.300 -0.186 0.000 2.936 213 W HA 0.512 5.173 4.660 0.001 0.000 0.338 213 W C -0.956 175.535 176.519 -0.045 0.000 1.121 213 W CA -0.745 56.515 57.345 -0.141 0.000 1.209 213 W CB 1.716 31.089 29.460 -0.145 0.000 1.420 213 W HN 0.324 nan 8.180 nan 0.000 0.516 214 L N 5.011 126.363 121.223 0.215 0.000 2.387 214 L HA 0.160 4.500 4.340 0.001 0.000 0.267 214 L C 1.402 178.487 176.870 0.358 0.000 1.197 214 L CA 0.220 55.180 54.840 0.201 0.000 1.070 214 L CB -0.698 41.387 42.059 0.042 0.000 1.349 214 L HN 0.524 nan 8.230 nan 0.000 0.422 215 N N 2.774 121.656 118.700 0.304 0.000 2.244 215 N HA -0.166 4.575 4.740 0.001 0.000 0.183 215 N C 0.617 176.321 175.510 0.324 0.000 1.016 215 N CA 0.565 53.786 53.050 0.285 0.000 0.866 215 N CB 0.115 38.722 38.487 0.200 0.000 0.980 215 N HN 0.527 nan 8.380 nan 0.000 0.430 216 R N -0.509 120.188 120.500 0.329 0.000 2.476 216 R HA 0.300 4.641 4.340 0.001 0.000 0.305 216 R C -2.039 174.509 176.300 0.413 0.000 0.965 216 R CA -0.631 55.664 56.100 0.325 0.000 0.867 216 R CB 0.788 31.226 30.300 0.230 0.000 1.176 216 R HN 0.017 nan 8.270 nan 0.000 0.447 217 F N 5.101 125.138 119.950 0.144 0.000 2.716 217 F HA 0.522 5.049 4.527 0.001 0.000 0.354 217 F C -1.326 174.482 175.800 0.013 0.000 1.168 217 F CA -0.738 57.269 58.000 0.012 0.000 1.045 217 F CB 0.843 39.617 39.000 -0.376 0.000 1.311 217 F HN 0.478 nan 8.300 nan 0.000 0.477 218 R N 4.010 124.519 120.500 0.015 0.000 2.744 218 R HA 0.481 4.822 4.340 0.001 0.000 0.279 218 R C -2.133 174.134 176.300 -0.055 0.000 0.977 218 R CA -1.120 54.926 56.100 -0.091 0.000 0.906 218 R CB 3.131 33.435 30.300 0.007 0.000 1.197 218 R HN 0.580 nan 8.270 nan 0.000 0.463 219 Y N 0.922 121.090 120.300 -0.219 0.000 2.386 219 Y HA 0.220 4.771 4.550 0.001 0.000 0.334 219 Y C -0.234 175.605 175.900 -0.102 0.000 1.002 219 Y CA -0.543 57.458 58.100 -0.166 0.000 1.068 219 Y CB 1.353 39.685 38.460 -0.213 0.000 1.203 219 Y HN 0.671 nan 8.280 nan 0.000 0.443 220 R N 3.496 123.806 120.500 -0.317 0.000 3.525 220 R HA -0.207 4.133 4.340 0.001 0.000 0.276 220 R C 0.874 177.129 176.300 -0.076 0.000 1.116 220 R CA 1.001 56.990 56.100 -0.185 0.000 0.745 220 R CB -1.847 28.392 30.300 -0.101 0.000 1.185 220 R HN 1.349 nan 8.270 nan 0.000 0.454 221 G N -0.788 107.971 108.800 -0.068 0.000 2.225 221 G HA2 -0.349 3.611 3.960 0.001 0.000 0.267 221 G HA3 -0.349 3.611 3.960 0.001 0.000 0.267 221 G C -0.408 174.488 174.900 -0.008 0.000 1.024 221 G CA 0.646 45.728 45.100 -0.029 0.000 0.784 221 G HN 0.398 nan 8.290 nan 0.000 0.507 222 E N -0.807 119.390 120.200 -0.005 0.000 2.292 222 E HA 0.416 4.766 4.350 0.001 0.000 0.272 222 E C -0.638 175.954 176.600 -0.014 0.000 0.881 222 E CA -0.737 55.667 56.400 0.006 0.000 0.754 222 E CB 1.844 31.553 29.700 0.016 0.000 1.201 222 E HN 0.356 nan 8.360 nan 0.000 0.425 223 D N 1.012 121.418 120.400 0.009 0.000 2.502 223 D HA 0.080 4.720 4.640 0.001 0.000 0.249 223 D C 0.610 176.857 176.300 -0.089 0.000 1.188 223 D CA 0.538 54.545 54.000 0.010 0.000 0.890 223 D CB 0.882 41.750 40.800 0.112 0.000 1.140 223 D HN 0.576 nan 8.370 nan 0.000 0.505 224 A N 4.055 126.662 122.820 -0.355 0.000 2.307 224 A HA -0.003 4.317 4.320 0.001 0.000 0.218 224 A C 1.163 178.471 177.584 -0.460 0.000 1.228 224 A CA -0.108 51.572 52.037 -0.595 0.000 0.857 224 A CB -0.391 17.880 19.000 -1.216 0.000 0.897 224 A HN 0.674 nan 8.150 nan 0.000 0.495 225 Y N 0.592 120.834 120.300 -0.097 0.000 2.421 225 Y HA -0.045 4.506 4.550 0.001 0.000 0.292 225 Y C -0.639 175.334 175.900 0.123 0.000 1.136 225 Y CA 1.367 59.549 58.100 0.137 0.000 1.255 225 Y CB -1.001 37.605 38.460 0.243 0.000 0.991 225 Y HN 0.340 nan 8.280 nan 0.000 0.552 226 P HA -0.167 nan 4.420 nan 0.000 0.218 226 P C 1.444 178.822 177.300 0.128 0.000 1.149 226 P CA 1.472 64.667 63.100 0.159 0.000 0.817 226 P CB -0.069 31.689 31.700 0.097 0.000 0.785 227 L N -1.691 119.575 121.223 0.072 0.000 2.141 227 L HA -0.143 4.198 4.340 0.001 0.000 0.209 227 L C 2.268 179.231 176.870 0.156 0.000 1.094 227 L CA 0.869 55.752 54.840 0.071 0.000 0.763 227 L CB -0.911 41.133 42.059 -0.024 0.000 0.908 227 L HN 0.027 nan 8.230 nan 0.000 0.437 228 L N -0.176 121.154 121.223 0.178 0.000 2.109 228 L HA -0.149 4.192 4.340 0.001 0.000 0.207 228 L C 2.054 179.061 176.870 0.228 0.000 1.086 228 L CA 1.774 56.701 54.840 0.146 0.000 0.760 228 L CB -0.658 41.411 42.059 0.017 0.000 0.910 228 L HN 0.192 nan 8.230 nan 0.000 0.437 229 D N -0.494 120.060 120.400 0.257 0.000 2.178 229 D HA -0.237 4.404 4.640 0.001 0.000 0.201 229 D C 1.923 178.352 176.300 0.215 0.000 0.980 229 D CA 1.386 55.551 54.000 0.275 0.000 0.842 229 D CB 0.141 41.098 40.800 0.261 0.000 0.948 229 D HN 0.599 nan 8.370 nan 0.000 0.472 230 E N -0.226 120.089 120.200 0.191 0.000 2.072 230 E HA -0.157 4.194 4.350 0.001 0.000 0.190 230 E C 2.031 178.732 176.600 0.169 0.000 0.982 230 E CA 0.574 57.063 56.400 0.148 0.000 0.803 230 E CB -0.189 29.582 29.700 0.117 0.000 0.755 230 E HN 0.289 nan 8.360 nan 0.000 0.453 231 W N 1.098 122.423 121.300 0.042 0.000 2.338 231 W HA -0.158 4.502 4.660 0.001 0.000 0.304 231 W C 1.751 178.292 176.519 0.038 0.000 1.212 231 W CA 1.683 59.048 57.345 0.033 0.000 1.264 231 W CB -0.099 29.370 29.460 0.017 0.000 1.142 231 W HN 0.076 nan 8.180 nan 0.000 0.512 232 I N 0.235 121.019 120.570 0.357 0.000 2.226 232 I HA -0.300 3.871 4.170 0.001 0.000 0.245 232 I C 2.532 178.658 176.117 0.015 0.000 1.100 232 I CA 1.575 63.004 61.300 0.215 0.000 1.374 232 I CB -0.614 37.563 38.000 0.295 0.000 1.057 232 I HN 0.053 nan 8.210 nan 0.000 0.413 233 E N 0.929 121.150 120.200 0.035 0.000 2.007 233 E HA -0.256 4.095 4.350 0.001 0.000 0.194 233 E C 2.174 178.723 176.600 -0.085 0.000 0.999 233 E CA 1.636 58.032 56.400 -0.006 0.000 0.811 233 E CB 0.072 29.786 29.700 0.022 0.000 0.762 233 E HN 0.346 nan 8.360 nan 0.000 0.450 234 K N 0.159 120.483 120.400 -0.127 0.000 2.128 234 K HA -0.023 4.298 4.320 0.001 0.000 0.202 234 K C 1.969 178.400 176.600 -0.281 0.000 1.050 234 K CA 0.843 57.036 56.287 -0.158 0.000 0.966 234 K CB 0.152 32.589 32.500 -0.105 0.000 0.759 234 K HN -0.169 nan 8.250 nan 0.000 0.454 235 K N 0.012 120.076 120.400 -0.559 0.000 2.244 235 K HA 0.134 4.454 4.320 0.001 0.000 0.200 235 K C 1.624 177.754 176.600 -0.785 0.000 1.052 235 K CA 0.156 55.979 56.287 -0.773 0.000 0.980 235 K CB -0.087 31.609 32.500 -1.340 0.000 0.838 235 K HN -0.066 nan 8.250 nan 0.000 0.481 236 L N 1.752 122.412 121.223 -0.939 0.000 2.079 236 L HA -0.075 4.266 4.340 0.001 0.000 0.210 236 L C -1.308 175.488 176.870 -0.123 0.000 1.081 236 L CA 1.838 56.372 54.840 -0.509 0.000 0.752 236 L CB -1.040 40.874 42.059 -0.242 0.000 0.896 236 L HN 0.079 nan 8.230 nan 0.000 0.433 237 P HA -0.184 nan 4.420 nan 0.000 0.220 237 P C 0.493 177.786 177.300 -0.012 0.000 1.144 237 P CA 1.674 64.745 63.100 -0.048 0.000 0.800 237 P CB -0.120 31.540 31.700 -0.067 0.000 0.772 238 E N -3.210 116.977 120.200 -0.021 0.000 2.603 238 E HA 0.036 4.387 4.350 0.001 0.000 0.211 238 E C 0.064 176.701 176.600 0.063 0.000 0.995 238 E CA -0.690 55.712 56.400 0.002 0.000 0.990 238 E CB -0.459 29.220 29.700 -0.035 0.000 1.036 238 E HN 0.172 nan 8.360 nan 0.000 0.475 239 W N 2.756 124.027 121.300 -0.049 0.000 2.170 239 W HA 0.168 4.829 4.660 0.001 0.000 0.342 239 W C -0.133 176.421 176.519 0.059 0.000 1.294 239 W CA 0.546 57.923 57.345 0.053 0.000 1.246 239 W CB 0.620 30.170 29.460 0.150 0.000 1.156 239 W HN 0.045 nan 8.180 nan 0.000 0.572 240 E N 6.372 125.923 120.200 -1.081 0.000 2.354 240 E HA 0.273 4.623 4.350 0.001 0.000 0.283 240 E C -2.506 173.335 176.600 -1.265 0.000 0.938 240 E CA -2.091 53.655 56.400 -1.089 0.000 0.777 240 E CB 1.919 31.359 29.700 -0.433 0.000 1.222 240 E HN 0.155 nan 8.360 nan 0.000 0.423 241 P HA 0.112 nan 4.420 nan 0.000 0.275 241 P C -0.150 177.120 177.300 -0.050 0.000 1.228 241 P CA -0.356 62.519 63.100 -0.374 0.000 0.786 241 P CB 1.038 32.781 31.700 0.072 0.000 0.927 242 K N 1.429 121.831 120.400 0.003 0.000 2.243 242 K HA 0.022 4.343 4.320 0.001 0.000 0.201 242 K C 0.733 177.373 176.600 0.066 0.000 1.051 242 K CA 1.032 57.345 56.287 0.044 0.000 0.970 242 K CB -0.413 32.094 32.500 0.010 0.000 0.755 242 K HN 0.728 nan 8.250 nan 0.000 0.465 243 N N -2.478 116.175 118.700 -0.079 0.000 3.185 243 N HA 0.113 4.854 4.740 0.001 0.000 0.238 243 N C -2.848 172.212 175.510 -0.750 0.000 1.451 243 N CA -1.123 51.580 53.050 -0.579 0.000 0.888 243 N CB 1.121 39.480 38.487 -0.214 0.000 1.413 243 N HN -0.375 nan 8.380 nan 0.000 0.511 244 P HA -0.091 nan 4.420 nan 0.000 0.223 244 P C 0.061 177.023 177.300 -0.564 0.000 1.144 244 P CA 1.299 63.948 63.100 -0.752 0.000 0.783 244 P CB -0.091 31.144 31.700 -0.776 0.000 0.771 245 W N -0.063 121.042 121.300 -0.324 0.000 2.905 245 W HA 0.077 4.738 4.660 0.001 0.000 0.251 245 W C 0.689 177.119 176.519 -0.149 0.000 1.305 245 W CA -0.117 57.073 57.345 -0.258 0.000 1.465 245 W CB -0.650 28.644 29.460 -0.277 0.000 1.122 245 W HN -0.106 nan 8.180 nan 0.000 0.659 246 D N 0.597 121.066 120.400 0.116 0.000 2.435 246 D HA 0.045 4.686 4.640 0.001 0.000 0.230 246 D C 1.015 177.504 176.300 0.315 0.000 1.215 246 D CA 0.612 54.719 54.000 0.180 0.000 0.947 246 D CB 0.417 41.315 40.800 0.162 0.000 1.048 246 D HN 0.069 nan 8.370 nan 0.000 0.512 247 T N -0.137 114.537 114.554 0.200 0.000 3.058 247 T HA 0.105 4.456 4.350 0.001 0.000 0.278 247 T C 0.914 175.615 174.700 0.001 0.000 0.974 247 T CA -0.454 61.759 62.100 0.188 0.000 0.893 247 T CB 0.203 69.132 68.868 0.102 0.000 1.138 247 T HN 0.185 nan 8.240 nan 0.000 0.529 251 P HA -0.014 nan 4.420 nan 0.000 0.216 251 P C 1.667 179.020 177.300 0.088 0.000 1.150 251 P CA 2.231 65.335 63.100 0.006 0.000 0.843 251 P CB -0.219 31.526 31.700 0.076 0.000 0.787 252 A N -0.308 122.420 122.820 -0.153 0.000 1.902 252 A HA 0.059 4.380 4.320 0.001 0.000 0.217 252 A C 1.536 178.810 177.584 -0.516 0.000 1.181 252 A CA 1.379 52.999 52.037 -0.695 0.000 0.623 252 A CB -1.465 16.796 19.000 -1.231 0.000 0.818 252 A HN 0.286 nan 8.150 nan 0.000 0.443 258 K N 0.485 120.796 120.400 -0.148 0.000 2.044 258 K HA -0.150 4.171 4.320 0.001 0.000 0.210 258 K C 1.743 178.234 176.600 -0.183 0.000 1.049 258 K CA 2.449 58.589 56.287 -0.246 0.000 0.927 258 K CB -0.451 32.049 32.500 0.001 0.000 0.713 258 K HN 0.351 nan 8.250 nan 0.000 0.443 259 F N -0.139 119.687 119.950 -0.206 0.000 2.118 259 F HA -0.130 4.398 4.527 0.001 0.000 0.293 259 F C 1.741 177.323 175.800 -0.362 0.000 1.102 259 F CA 1.270 59.075 58.000 -0.324 0.000 1.247 259 F CB -0.167 38.557 39.000 -0.460 0.000 1.017 259 F HN -0.037 nan 8.300 nan 0.000 0.475 260 Y N 0.669 120.912 120.300 -0.095 0.000 2.475 260 Y HA 0.319 4.870 4.550 0.001 0.000 0.289 260 Y C 1.484 177.222 175.900 -0.271 0.000 1.121 260 Y CA 0.524 58.486 58.100 -0.228 0.000 1.257 260 Y CB -0.689 37.681 38.460 -0.149 0.000 1.026 260 Y HN 0.244 nan 8.280 nan 0.000 0.555 264 P HA 0.362 nan 4.420 nan 0.000 0.280 264 P C -1.087 175.858 177.300 -0.591 0.000 1.244 264 P CA -0.196 62.386 63.100 -0.863 0.000 0.784 264 P CB 1.093 32.169 31.700 -1.041 0.000 0.913 265 I N 1.833 122.029 120.570 -0.623 0.000 2.474 265 I HA 0.399 4.570 4.170 0.001 0.000 0.294 265 I C 1.449 177.311 176.117 -0.424 0.000 1.005 265 I CA 0.212 61.225 61.300 -0.478 0.000 1.113 265 I CB 0.614 38.344 38.000 -0.450 0.000 1.289 265 I HN 0.741 nan 8.210 nan 0.000 0.436 266 G N 6.777 115.361 108.800 -0.360 0.000 2.591 266 G HA2 -0.279 3.682 3.960 0.001 0.000 0.298 266 G HA3 -0.279 3.682 3.960 0.001 0.000 0.298 266 G C 0.567 175.305 174.900 -0.270 0.000 1.195 266 G CA 0.465 45.392 45.100 -0.287 0.000 0.989 266 G HN 0.612 nan 8.290 nan 0.000 0.551 267 D N 0.691 120.930 120.400 -0.269 0.000 2.347 267 D HA -0.001 4.640 4.640 0.001 0.000 0.215 267 D C 2.446 178.557 176.300 -0.315 0.000 0.976 267 D CA 1.385 55.184 54.000 -0.335 0.000 0.884 267 D CB -0.323 40.123 40.800 -0.589 0.000 0.915 267 D HN 0.447 nan 8.370 nan 0.000 0.526 268 T N 1.247 115.608 114.554 -0.322 0.000 2.685 268 T HA -0.152 4.199 4.350 0.001 0.000 0.268 268 T C 2.324 176.845 174.700 -0.298 0.000 1.034 268 T CA 0.810 62.682 62.100 -0.379 0.000 1.149 268 T CB -0.305 68.127 68.868 -0.725 0.000 0.860 268 T HN 0.052 nan 8.240 nan 0.000 0.449 269 V N 1.526 121.270 119.914 -0.284 0.000 2.407 269 V HA -0.172 3.949 4.120 0.001 0.000 0.248 269 V C 2.573 178.655 176.094 -0.020 0.000 1.055 269 V CA 1.542 63.743 62.300 -0.166 0.000 1.049 269 V CB -0.597 31.137 31.823 -0.149 0.000 0.662 269 V HN 0.449 nan 8.190 nan 0.000 0.455 270 R N 0.594 121.030 120.500 -0.107 0.000 2.148 270 R HA -0.053 4.288 4.340 0.001 0.000 0.227 270 R C 0.582 176.845 176.300 -0.062 0.000 1.103 270 R CA 0.928 56.962 56.100 -0.110 0.000 0.983 270 R CB -0.308 29.838 30.300 -0.256 0.000 0.874 270 R HN 0.472 nan 8.270 nan 0.000 0.451 271 N N 1.154 119.809 118.700 -0.075 0.000 3.209 271 N HA 0.117 4.857 4.740 0.001 0.000 0.309 271 N C -0.016 175.556 175.510 0.104 0.000 1.384 271 N CA 0.089 53.103 53.050 -0.061 0.000 1.173 271 N CB 0.924 39.392 38.487 -0.031 0.000 1.460 271 N HN 0.197 nan 8.380 nan 0.000 0.534 272 G N -0.371 108.536 108.800 0.178 0.000 2.525 272 G HA2 0.315 4.275 3.960 0.001 0.000 0.287 272 G HA3 0.315 4.275 3.960 0.001 0.000 0.287 272 G C 0.358 175.348 174.900 0.149 0.000 1.350 272 G CA -0.388 44.908 45.100 0.327 0.000 1.039 272 G HN 0.303 nan 8.290 nan 0.000 0.513 273 S N -1.774 114.029 115.700 0.172 0.000 2.617 273 S HA 0.042 4.513 4.470 0.001 0.000 0.259 273 S C 0.760 175.293 174.600 -0.112 0.000 1.301 273 S CA -0.287 57.895 58.200 -0.029 0.000 0.984 273 S CB 0.558 63.734 63.200 -0.039 0.000 0.954 273 S HN 0.576 nan 8.310 nan 0.000 0.572 274 W N 0.668 121.893 121.300 -0.125 0.000 2.538 274 W HA 0.056 4.716 4.660 0.001 0.000 0.254 274 W C 2.440 178.499 176.519 -0.767 0.000 1.249 274 W CA 0.594 57.753 57.345 -0.310 0.000 1.253 274 W CB -0.150 29.140 29.460 -0.283 0.000 1.130 274 W HN 0.820 nan 8.180 nan 0.000 0.618 275 K N -0.006 120.108 120.400 -0.477 0.000 2.127 275 K HA -0.255 4.066 4.320 0.001 0.000 0.208 275 K C 0.992 177.162 176.600 -0.716 0.000 1.047 275 K CA 1.768 57.668 56.287 -0.646 0.000 0.927 275 K CB -0.432 31.457 32.500 -1.018 0.000 0.716 275 K HN 0.243 nan 8.250 nan 0.000 0.450 276 Y N -1.689 118.375 120.300 -0.394 0.000 2.457 276 Y HA 0.122 4.673 4.550 0.001 0.000 0.263 276 Y C 1.072 176.781 175.900 -0.318 0.000 1.164 276 Y CA 0.147 57.916 58.100 -0.552 0.000 1.274 276 Y CB 0.437 38.404 38.460 -0.822 0.000 1.097 276 Y HN 0.161 nan 8.280 nan 0.000 0.523 277 H N -2.817 116.334 119.070 0.135 0.000 3.230 277 H HA 0.130 4.687 4.556 0.001 0.000 0.259 277 H C 0.611 176.237 175.328 0.496 0.000 1.195 277 H CA -0.240 56.010 56.048 0.336 0.000 1.112 277 H CB 0.178 30.045 29.762 0.174 0.000 1.638 277 H HN 0.301 nan 8.280 nan 0.000 0.624 278 Y N 2.456 123.074 120.300 0.529 0.000 2.193 278 Y HA -0.257 4.294 4.550 0.001 0.000 0.285 278 Y C 0.984 176.950 175.900 0.109 0.000 1.166 278 Y CA 1.437 59.733 58.100 0.327 0.000 1.181 278 Y CB 0.029 38.582 38.460 0.155 0.000 0.976 278 Y HN 0.455 nan 8.280 nan 0.000 0.520 279 N N -3.883 114.964 118.700 0.245 0.000 3.308 279 N HA 0.125 4.866 4.740 0.001 0.000 0.276 279 N C -0.084 175.534 175.510 0.179 0.000 1.533 279 N CA -0.586 52.396 53.050 -0.113 0.000 0.878 279 N CB 0.128 38.532 38.487 -0.139 0.000 1.566 279 N HN -0.114 nan 8.380 nan 0.000 0.546 280 L N -0.106 121.206 121.223 0.149 0.000 2.017 280 L HA 0.008 4.349 4.340 0.001 0.000 0.208 280 L C 2.641 179.619 176.870 0.179 0.000 1.073 280 L CA 2.972 57.947 54.840 0.225 0.000 0.745 280 L CB -1.380 40.789 42.059 0.183 0.000 0.894 280 L HN 0.855 nan 8.230 nan 0.000 0.432 281 E N -1.578 118.694 120.200 0.120 0.000 2.085 281 E HA -0.239 4.112 4.350 0.001 0.000 0.194 281 E C 2.046 178.722 176.600 0.128 0.000 0.994 281 E CA 2.054 58.512 56.400 0.096 0.000 0.801 281 E CB -1.607 28.126 29.700 0.055 0.000 0.743 281 E HN 0.660 nan 8.360 nan 0.000 0.453 282 T N 0.262 114.931 114.554 0.191 0.000 2.821 282 T HA -0.060 4.291 4.350 0.001 0.000 0.267 282 T C 2.092 176.999 174.700 0.345 0.000 1.046 282 T CA 1.250 63.516 62.100 0.276 0.000 1.139 282 T CB -0.137 68.967 68.868 0.393 0.000 0.871 282 T HN 0.449 nan 8.240 nan 0.000 0.454 283 K N 1.024 121.637 120.400 0.355 0.000 2.103 283 K HA -0.052 4.269 4.320 0.001 0.000 0.207 283 K C 2.337 179.179 176.600 0.403 0.000 1.048 283 K CA 1.124 57.681 56.287 0.451 0.000 0.930 283 K CB -0.033 32.742 32.500 0.457 0.000 0.716 283 K HN 0.265 nan 8.250 nan 0.000 0.444 284 K N 0.698 121.250 120.400 0.253 0.000 2.217 284 K HA -0.137 4.183 4.320 0.001 0.000 0.202 284 K C 2.029 178.683 176.600 0.091 0.000 1.051 284 K CA 0.948 57.342 56.287 0.177 0.000 0.952 284 K CB 0.054 32.617 32.500 0.104 0.000 0.736 284 K HN 0.060 nan 8.250 nan 0.000 0.453 285 K N 0.105 120.505 120.400 -0.001 0.000 2.097 285 K HA -0.152 4.168 4.320 0.001 0.000 0.205 285 K C 1.266 177.672 176.600 -0.324 0.000 1.050 285 K CA 1.359 57.514 56.287 -0.220 0.000 0.938 285 K CB -0.001 32.268 32.500 -0.385 0.000 0.718 285 K HN 0.195 nan 8.250 nan 0.000 0.442 286 W N -1.206 120.039 121.300 -0.091 0.000 2.996 286 W HA 0.180 4.841 4.660 0.001 0.000 0.270 286 W C 0.785 177.006 176.519 -0.498 0.000 1.280 286 W CA -0.489 56.651 57.345 -0.342 0.000 1.549 286 W CB 0.439 29.570 29.460 -0.549 0.000 1.079 286 W HN -0.026 nan 8.180 nan 0.000 0.629 287 F N -0.168 119.946 119.950 0.274 0.000 2.728 287 F HA 0.490 5.018 4.527 0.001 0.000 0.314 287 F C 1.291 177.341 175.800 0.416 0.000 1.094 287 F CA 0.427 58.589 58.000 0.270 0.000 1.217 287 F CB 0.003 39.113 39.000 0.182 0.000 1.056 287 F HN -0.129 nan 8.300 nan 0.000 0.577 288 G N 1.297 110.371 108.800 0.457 0.000 2.610 288 G HA2 -0.234 3.726 3.960 0.001 0.000 0.304 288 G HA3 -0.234 3.726 3.960 0.001 0.000 0.304 288 G C 0.804 175.785 174.900 0.135 0.000 1.309 288 G CA -0.278 45.001 45.100 0.299 0.000 0.906 288 G HN 0.317 nan 8.290 nan 0.000 0.521 289 K N -0.889 119.468 120.400 -0.071 0.000 2.218 289 K HA -0.017 4.304 4.320 0.001 0.000 0.205 289 K C 1.923 178.361 176.600 -0.270 0.000 1.046 289 K CA 2.456 58.597 56.287 -0.243 0.000 0.933 289 K CB -0.213 32.022 32.500 -0.442 0.000 0.728 289 K HN 0.366 nan 8.250 nan 0.000 0.454 290 F N 1.126 121.102 119.950 0.044 0.000 2.615 290 F HA 0.238 4.765 4.527 0.001 0.000 0.297 290 F C 1.555 177.382 175.800 0.045 0.000 1.124 290 F CA 0.607 58.618 58.000 0.020 0.000 1.451 290 F CB -0.070 38.912 39.000 -0.030 0.000 1.103 290 F HN 0.300 nan 8.300 nan 0.000 0.569 291 G N 0.576 109.538 108.800 0.270 0.000 2.221 291 G HA2 0.038 3.999 3.960 0.001 0.000 0.265 291 G HA3 0.038 3.999 3.960 0.001 0.000 0.265 291 G C 0.816 175.812 174.900 0.160 0.000 1.041 291 G CA 0.215 45.484 45.100 0.282 0.000 0.807 291 G HN 1.059 nan 8.290 nan 0.000 0.502 292 G N -1.093 107.759 108.800 0.088 0.000 2.752 292 G HA2 -0.054 3.907 3.960 0.001 0.000 0.234 292 G HA3 -0.054 3.907 3.960 0.001 0.000 0.234 292 G C 0.764 175.469 174.900 -0.325 0.000 1.367 292 G CA 0.071 45.012 45.100 -0.266 0.000 0.879 292 G HN 1.013 nan 8.290 nan 0.000 0.563 293 I N 0.561 120.804 120.570 -0.544 0.000 3.228 293 I HA 0.125 4.296 4.170 0.001 0.000 0.279 293 I C 0.686 176.531 176.117 -0.453 0.000 1.221 293 I CA 0.820 61.705 61.300 -0.692 0.000 1.458 293 I CB -0.439 36.764 38.000 -1.327 0.000 1.105 293 I HN 0.407 nan 8.210 nan 0.000 0.445 294 D N 2.743 122.942 120.400 -0.335 0.000 2.741 294 D HA 0.168 4.809 4.640 0.001 0.000 0.233 294 D C -0.301 175.963 176.300 -0.060 0.000 1.160 294 D CA 0.105 53.995 54.000 -0.184 0.000 1.003 294 D CB -0.197 40.503 40.800 -0.168 0.000 1.064 294 D HN 0.514 nan 8.370 nan 0.000 0.503 295 N N -2.006 116.671 118.700 -0.039 0.000 2.853 295 N HA 0.141 4.882 4.740 0.001 0.000 0.258 295 N C 0.538 176.085 175.510 0.060 0.000 1.444 295 N CA -0.695 52.383 53.050 0.047 0.000 0.837 295 N CB 1.008 39.572 38.487 0.129 0.000 1.489 295 N HN -0.336 nan 8.380 nan 0.000 0.529 296 E N -0.605 119.667 120.200 0.119 0.000 2.187 296 E HA -0.177 4.174 4.350 0.001 0.000 0.199 296 E C 1.071 177.731 176.600 0.100 0.000 1.004 296 E CA 1.910 58.386 56.400 0.127 0.000 0.813 296 E CB -0.210 29.603 29.700 0.187 0.000 0.736 296 E HN 0.439 nan 8.360 nan 0.000 0.468 297 V N 0.280 120.249 119.914 0.093 0.000 2.627 297 V HA -0.053 4.068 4.120 0.001 0.000 0.239 297 V C 1.912 178.038 176.094 0.054 0.000 1.077 297 V CA 0.955 63.303 62.300 0.079 0.000 1.103 297 V CB -0.178 31.700 31.823 0.091 0.000 0.802 297 V HN 0.080 nan 8.190 nan 0.000 0.482 298 E N 0.434 120.649 120.200 0.025 0.000 2.152 298 E HA -0.139 4.211 4.350 0.001 0.000 0.192 298 E C 2.230 178.790 176.600 -0.067 0.000 0.983 298 E CA 0.744 57.123 56.400 -0.033 0.000 0.818 298 E CB -0.123 29.507 29.700 -0.117 0.000 0.758 298 E HN 0.301 nan 8.360 nan 0.000 0.467 299 R N 0.677 121.128 120.500 -0.083 0.000 2.057 299 R HA -0.038 4.303 4.340 0.001 0.000 0.229 299 R C -0.770 175.448 176.300 -0.137 0.000 1.136 299 R CA 1.222 57.237 56.100 -0.141 0.000 0.952 299 R CB -1.285 28.943 30.300 -0.120 0.000 0.848 299 R HN 0.123 nan 8.270 nan 0.000 0.430 300 P HA -0.157 nan 4.420 nan 0.000 0.216 300 P C 0.504 177.838 177.300 0.057 0.000 1.150 300 P CA 1.388 64.517 63.100 0.049 0.000 0.837 300 P CB -0.022 31.725 31.700 0.078 0.000 0.786 301 K N -1.067 119.368 120.400 0.058 0.000 2.026 301 K HA -0.189 4.132 4.320 0.001 0.000 0.208 301 K C 1.983 178.654 176.600 0.119 0.000 1.048 301 K CA 1.341 57.675 56.287 0.079 0.000 0.929 301 K CB -0.672 31.875 32.500 0.079 0.000 0.713 301 K HN -0.034 nan 8.250 nan 0.000 0.439 302 F N 1.356 121.283 119.950 -0.037 0.000 2.146 302 F HA -0.128 4.400 4.527 0.001 0.000 0.298 302 F C 1.738 177.607 175.800 0.114 0.000 1.096 302 F CA 1.733 59.746 58.000 0.022 0.000 1.275 302 F CB -0.394 38.591 39.000 -0.025 0.000 1.008 302 F HN 0.186 nan 8.300 nan 0.000 0.480 303 H N -1.537 117.445 119.070 -0.146 0.000 2.457 303 H HA -0.117 4.439 4.556 0.001 0.000 0.294 303 H C 1.904 177.116 175.328 -0.194 0.000 1.064 303 H CA 0.851 56.751 56.048 -0.247 0.000 1.330 303 H CB 0.134 29.851 29.762 -0.074 0.000 1.395 303 H HN 0.241 nan 8.280 nan 0.000 0.541 304 E N 1.317 121.525 120.200 0.013 0.000 2.107 304 E HA -0.143 4.208 4.350 0.001 0.000 0.191 304 E C 2.032 178.606 176.600 -0.042 0.000 0.982 304 E CA 1.122 57.516 56.400 -0.010 0.000 0.809 304 E CB 0.075 29.788 29.700 0.021 0.000 0.756 304 E HN 0.477 nan 8.360 nan 0.000 0.459 305 Q N -0.512 119.259 119.800 -0.048 0.000 2.124 305 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 305 Q C 2.043 177.974 176.000 -0.113 0.000 0.977 305 Q CA 1.227 57.002 55.803 -0.047 0.000 0.850 305 Q CB -0.116 28.633 28.738 0.019 0.000 0.901 305 Q HN 0.235 nan 8.270 nan 0.000 0.429 306 L N 0.524 121.605 121.223 -0.238 0.000 2.056 306 L HA -0.151 4.190 4.340 0.001 0.000 0.207 306 L C 2.414 179.188 176.870 -0.160 0.000 1.078 306 L CA 1.684 56.372 54.840 -0.254 0.000 0.749 306 L CB -0.416 41.393 42.059 -0.418 0.000 0.901 306 L HN 0.075 nan 8.230 nan 0.000 0.433 307 R N -0.603 119.810 120.500 -0.145 0.000 2.070 307 R HA -0.190 4.151 4.340 0.001 0.000 0.233 307 R C 2.509 178.760 176.300 -0.083 0.000 1.137 307 R CA 1.591 57.620 56.100 -0.118 0.000 0.945 307 R CB -0.351 29.881 30.300 -0.112 0.000 0.845 307 R HN 0.201 nan 8.270 nan 0.000 0.430 308 R N -0.031 120.430 120.500 -0.065 0.000 2.119 308 R HA -0.186 4.154 4.340 0.001 0.000 0.246 308 R C 2.013 178.287 176.300 -0.043 0.000 1.146 308 R CA 1.846 57.920 56.100 -0.042 0.000 0.962 308 R CB -0.382 29.902 30.300 -0.026 0.000 0.863 308 R HN 0.401 nan 8.270 nan 0.000 0.442 309 A N 0.602 123.389 122.820 -0.055 0.000 1.929 309 A HA -0.104 4.217 4.320 0.001 0.000 0.216 309 A C 2.129 179.680 177.584 -0.056 0.000 1.176 309 A CA 1.104 53.108 52.037 -0.054 0.000 0.628 309 A CB -0.326 18.638 19.000 -0.060 0.000 0.816 309 A HN 0.342 nan 8.150 nan 0.000 0.444 310 R N -0.683 119.781 120.500 -0.061 0.000 2.070 310 R HA -0.101 4.240 4.340 0.001 0.000 0.233 310 R C 2.560 178.837 176.300 -0.038 0.000 1.137 310 R CA 1.844 57.915 56.100 -0.049 0.000 0.945 310 R CB -0.604 29.661 30.300 -0.058 0.000 0.845 310 R HN 0.654 nan 8.270 nan 0.000 0.430 311 E N 1.535 121.711 120.200 -0.040 0.000 2.097 311 E HA -0.252 4.098 4.350 0.001 0.000 0.196 311 E C 1.935 178.521 176.600 -0.024 0.000 1.000 311 E CA 1.729 58.111 56.400 -0.029 0.000 0.804 311 E CB -0.541 29.141 29.700 -0.029 0.000 0.740 311 E HN 0.439 nan 8.360 nan 0.000 0.454 312 R N -0.662 119.820 120.500 -0.031 0.000 2.081 312 R HA 0.073 4.414 4.340 0.001 0.000 0.235 312 R C 2.702 178.976 176.300 -0.044 0.000 1.131 312 R CA 1.412 57.491 56.100 -0.034 0.000 0.960 312 R CB -0.400 29.876 30.300 -0.041 0.000 0.856 312 R HN 0.420 nan 8.270 nan 0.000 0.436 313 L N 0.264 121.460 121.223 -0.045 0.000 2.093 313 L HA -0.150 4.190 4.340 0.001 0.000 0.208 313 L C 2.290 179.154 176.870 -0.010 0.000 1.085 313 L CA 1.065 55.884 54.840 -0.035 0.000 0.755 313 L CB -0.352 41.687 42.059 -0.034 0.000 0.904 313 L HN 0.173 nan 8.230 nan 0.000 0.435 314 I N -0.097 120.469 120.570 -0.007 0.000 2.208 314 I HA -0.321 3.850 4.170 0.001 0.000 0.245 314 I C 2.600 178.717 176.117 0.001 0.000 1.097 314 I CA 1.498 62.800 61.300 0.005 0.000 1.363 314 I CB -0.248 37.755 38.000 0.004 0.000 1.051 314 I HN 0.174 nan 8.210 nan 0.000 0.413 315 K N 0.320 120.716 120.400 -0.007 0.000 2.288 315 K HA -0.143 4.178 4.320 0.001 0.000 0.201 315 K C 2.029 178.624 176.600 -0.008 0.000 1.048 315 K CA 0.746 57.030 56.287 -0.005 0.000 0.956 315 K CB 0.056 32.553 32.500 -0.005 0.000 0.746 315 K HN 0.112 nan 8.250 nan 0.000 0.461 316 L N 0.551 121.761 121.223 -0.021 0.000 2.072 316 L HA -0.013 4.328 4.340 0.001 0.000 0.205 316 L C 2.033 178.892 176.870 -0.019 0.000 1.079 316 L CA 1.729 56.550 54.840 -0.032 0.000 0.752 316 L CB -0.609 41.405 42.059 -0.075 0.000 0.906 316 L HN 0.087 nan 8.230 nan 0.000 0.436 317 A N -0.595 122.223 122.820 -0.004 0.000 1.908 317 A HA -0.238 4.083 4.320 0.001 0.000 0.218 317 A C 2.148 179.734 177.584 0.003 0.000 1.181 317 A CA 1.889 53.928 52.037 0.004 0.000 0.627 317 A CB -0.652 18.363 19.000 0.024 0.000 0.818 317 A HN 0.618 nan 8.150 nan 0.000 0.445 318 E N -0.564 119.639 120.200 0.005 0.000 2.153 318 E HA -0.182 4.169 4.350 0.001 0.000 0.194 318 E C 1.979 178.579 176.600 0.000 0.000 0.988 318 E CA 0.996 57.399 56.400 0.005 0.000 0.811 318 E CB -0.117 29.587 29.700 0.006 0.000 0.746 318 E HN 0.702 nan 8.360 nan 0.000 0.466 319 E N 0.340 120.538 120.200 -0.003 0.000 2.072 319 E HA -0.161 4.189 4.350 0.001 0.000 0.191 319 E C 2.391 178.983 176.600 -0.013 0.000 0.985 319 E CA 1.532 57.930 56.400 -0.003 0.000 0.801 319 E CB 0.084 29.788 29.700 0.007 0.000 0.750 319 E HN 0.245 nan 8.360 nan 0.000 0.452 320 V N -0.779 119.120 119.914 -0.025 0.000 2.548 320 V HA -0.201 3.920 4.120 0.001 0.000 0.249 320 V C 2.063 178.140 176.094 -0.028 0.000 1.055 320 V CA 1.266 63.542 62.300 -0.040 0.000 1.065 320 V CB -0.439 31.344 31.823 -0.067 0.000 0.681 320 V HN 0.140 nan 8.190 nan 0.000 0.462 321 Q N 0.456 120.246 119.800 -0.016 0.000 2.030 321 Q HA -0.261 4.080 4.340 0.001 0.000 0.204 321 Q C 2.437 178.432 176.000 -0.008 0.000 0.986 321 Q CA 2.576 58.375 55.803 -0.008 0.000 0.843 321 Q CB -0.304 28.436 28.738 0.002 0.000 0.904 321 Q HN 0.778 nan 8.270 nan 0.000 0.420 322 Q N 0.071 119.867 119.800 -0.006 0.000 2.119 322 Q HA -0.034 4.307 4.340 0.001 0.000 0.201 322 Q C 0.250 176.245 176.000 -0.009 0.000 0.972 322 Q CA 0.567 56.367 55.803 -0.005 0.000 0.847 322 Q CB 0.250 28.987 28.738 -0.002 0.000 0.903 322 Q HN 0.211 nan 8.270 nan 0.000 0.433 323 N N 0.491 119.183 118.700 -0.013 0.000 2.976 323 N HA 0.151 4.891 4.740 0.001 0.000 0.255 323 N C -2.207 173.288 175.510 -0.024 0.000 1.312 323 N CA -1.098 51.942 53.050 -0.016 0.000 0.897 323 N CB 1.327 39.805 38.487 -0.015 0.000 1.184 323 N HN 0.009 nan 8.380 nan 0.000 0.497 324 P HA -0.127 nan 4.420 nan 0.000 0.216 324 P C 1.003 178.283 177.300 -0.034 0.000 1.150 324 P CA 1.049 64.132 63.100 -0.029 0.000 0.843 324 P CB 0.320 32.007 31.700 -0.022 0.000 0.787 328 L N 1.221 122.318 121.223 -0.210 0.000 2.191 328 L HA -0.149 4.191 4.340 0.001 0.000 0.212 328 L C 2.999 179.755 176.870 -0.190 0.000 1.103 328 L CA 2.307 56.925 54.840 -0.370 0.000 0.769 328 L CB -0.258 41.185 42.059 -1.027 0.000 0.908 328 L HN 0.967 nan 8.230 nan 0.000 0.438 329 T N -3.165 111.337 114.554 -0.087 0.000 2.821 329 T HA -0.173 4.178 4.350 0.001 0.000 0.267 329 T C 1.570 176.288 174.700 0.030 0.000 1.046 329 T CA 1.278 63.401 62.100 0.037 0.000 1.139 329 T CB -0.191 68.715 68.868 0.064 0.000 0.871 329 T HN 0.425 nan 8.240 nan 0.000 0.454 330 E N 0.860 121.054 120.200 -0.010 0.000 2.086 330 E HA 0.025 4.375 4.350 0.001 0.000 0.190 330 E C 2.332 178.898 176.600 -0.057 0.000 0.975 330 E CA 0.677 57.063 56.400 -0.024 0.000 0.813 330 E CB -0.023 29.658 29.700 -0.032 0.000 0.768 330 E HN 0.473 nan 8.360 nan 0.000 0.457 331 E N -0.030 120.120 120.200 -0.084 0.000 2.107 331 E HA -0.057 4.294 4.350 0.001 0.000 0.191 331 E C 0.162 176.498 176.600 -0.441 0.000 0.982 331 E CA 0.834 57.100 56.400 -0.224 0.000 0.809 331 E CB 0.379 29.982 29.700 -0.162 0.000 0.756 331 E HN 0.208 nan 8.360 nan 0.000 0.459 332 H N -1.678 117.421 119.070 0.048 0.000 2.514 332 H HA 0.166 4.723 4.556 0.002 0.000 0.226 332 H C -2.148 173.255 175.328 0.124 0.000 1.421 332 H CA -1.335 54.773 56.048 0.100 0.000 1.394 332 H CB 1.161 31.030 29.762 0.179 0.000 1.701 332 H HN 0.127 nan 8.280 nan 0.000 0.515 333 P HA -0.089 nan 4.420 nan 0.000 0.223 333 P C 1.726 179.063 177.300 0.062 0.000 1.151 333 P CA 1.477 64.635 63.100 0.098 0.000 0.787 333 P CB 0.348 32.077 31.700 0.049 0.000 0.788 334 E N 0.510 120.738 120.200 0.048 0.000 2.058 334 E HA -0.203 4.148 4.350 0.001 0.000 0.194 334 E C 1.798 178.355 176.600 -0.071 0.000 0.997 334 E CA 1.808 58.208 56.400 -0.001 0.000 0.801 334 E CB -1.705 28.001 29.700 0.008 0.000 0.746 334 E HN 0.318 nan 8.360 nan 0.000 0.450 335 I N -2.062 118.439 120.570 -0.116 0.000 2.852 335 I HA 0.135 4.305 4.170 0.001 0.000 0.264 335 I C 0.347 175.982 176.117 -0.803 0.000 1.179 335 I CA 0.242 61.280 61.300 -0.438 0.000 1.480 335 I CB 0.408 38.079 38.000 -0.549 0.000 1.111 335 I HN 0.130 nan 8.210 nan 0.000 0.441 336 F N 2.203 122.011 119.950 -0.236 0.000 2.449 336 F HA 0.405 4.933 4.527 0.001 0.000 0.329 336 F C -2.519 173.214 175.800 -0.111 0.000 1.245 336 F CA -2.528 55.189 58.000 -0.471 0.000 1.193 336 F CB 0.033 38.650 39.000 -0.639 0.000 1.425 336 F HN -0.239 nan 8.300 nan 0.000 0.544 337 P HA 0.119 nan 4.420 nan 0.000 0.271 337 P C -0.492 176.945 177.300 0.228 0.000 1.216 337 P CA -0.338 62.849 63.100 0.145 0.000 0.776 337 P CB 0.999 32.750 31.700 0.084 0.000 0.881 338 K N 1.589 122.080 120.400 0.152 0.000 2.221 338 K HA 0.494 4.814 4.320 0.001 0.000 0.258 338 K C 0.763 177.403 176.600 0.067 0.000 0.944 338 K CA -0.344 56.016 56.287 0.121 0.000 0.823 338 K CB 0.532 33.093 32.500 0.102 0.000 1.113 338 K HN 0.665 nan 8.250 nan 0.000 0.431 339 G N 2.793 111.619 108.800 0.043 0.000 2.203 339 G HA2 -0.304 3.657 3.960 0.001 0.000 0.263 339 G HA3 -0.304 3.657 3.960 0.001 0.000 0.263 339 G C -0.337 174.576 174.900 0.021 0.000 1.012 339 G CA 0.762 45.876 45.100 0.023 0.000 0.749 339 G HN 0.535 nan 8.290 nan 0.000 0.512 340 K N -1.440 118.976 120.400 0.027 0.000 2.444 340 K HA 0.779 5.099 4.320 0.001 0.000 0.252 340 K C -0.534 176.073 176.600 0.013 0.000 0.993 340 K CA -1.034 55.264 56.287 0.018 0.000 0.847 340 K CB 1.561 34.072 32.500 0.018 0.000 1.340 340 K HN 0.051 nan 8.250 nan 0.000 0.446 341 L N 0.311 121.536 121.223 0.003 0.000 2.330 341 L HA 0.336 4.677 4.340 0.001 0.000 0.271 341 L C 1.323 178.190 176.870 -0.005 0.000 1.013 341 L CA -0.192 54.645 54.840 -0.005 0.000 0.816 341 L CB 1.781 43.836 42.059 -0.008 0.000 1.287 341 L HN 0.647 nan 8.230 nan 0.000 0.435 342 S N 1.535 117.228 115.700 -0.012 0.000 2.419 342 S HA -0.090 4.380 4.470 0.001 0.000 0.235 342 S C 1.563 176.167 174.600 0.007 0.000 1.019 342 S CA 1.531 59.724 58.200 -0.010 0.000 0.982 342 S CB -0.502 62.680 63.200 -0.030 0.000 0.789 342 S HN 1.132 nan 8.310 nan 0.000 0.490 343 G N 0.270 109.073 108.800 0.004 0.000 2.184 343 G HA2 -0.260 3.700 3.960 0.001 0.000 0.264 343 G HA3 -0.260 3.700 3.960 0.001 0.000 0.264 343 G C -0.050 174.812 174.900 -0.062 0.000 0.975 343 G CA 0.615 45.730 45.100 0.026 0.000 0.642 343 G HN 0.581 nan 8.290 nan 0.000 0.536 344 E N -0.114 120.044 120.200 -0.070 0.000 2.373 344 E HA 0.556 4.907 4.350 0.001 0.000 0.263 344 E C 1.553 178.091 176.600 -0.103 0.000 1.073 344 E CA -0.155 56.178 56.400 -0.112 0.000 0.894 344 E CB 0.416 30.194 29.700 0.131 0.000 1.008 344 E HN 0.417 nan 8.360 nan 0.000 0.420 345 Q N 1.240 120.962 119.800 -0.129 0.000 2.425 345 Q HA -0.041 4.300 4.340 0.001 0.000 0.204 345 Q C 0.835 176.892 176.000 0.095 0.000 0.933 345 Q CA 0.325 56.115 55.803 -0.022 0.000 0.939 345 Q CB 0.120 28.858 28.738 -0.001 0.000 1.044 345 Q HN 0.588 nan 8.270 nan 0.000 0.513 346 H N 0.469 119.542 119.070 0.005 0.000 2.321 346 H HA -0.109 4.448 4.556 0.001 0.000 0.300 346 H C 1.743 177.024 175.328 -0.077 0.000 1.087 346 H CA 1.300 57.252 56.048 -0.160 0.000 1.319 346 H CB 0.197 29.798 29.762 -0.269 0.000 1.379 346 H HN 0.134 nan 8.280 nan 0.000 0.501 347 I N 0.089 120.685 120.570 0.043 0.000 2.333 347 I HA -0.045 4.126 4.170 0.001 0.000 0.246 347 I C -0.725 175.373 176.117 -0.032 0.000 1.106 347 I CA 0.239 61.513 61.300 -0.044 0.000 1.411 347 I CB -2.086 35.870 38.000 -0.074 0.000 1.082 347 I HN 0.134 nan 8.210 nan 0.000 0.420 348 P HA -0.242 nan 4.420 nan 0.000 0.216 348 P C 2.022 179.343 177.300 0.034 0.000 1.154 348 P CA 1.574 64.687 63.100 0.022 0.000 0.865 348 P CB -0.225 31.503 31.700 0.047 0.000 0.789 349 F N -0.195 119.728 119.950 -0.045 0.000 2.102 349 F HA -0.146 4.382 4.527 0.001 0.000 0.298 349 F C 2.075 177.789 175.800 -0.143 0.000 1.105 349 F CA 1.446 59.424 58.000 -0.037 0.000 1.239 349 F CB -0.691 38.380 39.000 0.118 0.000 0.991 349 F HN -0.228 nan 8.300 nan 0.000 0.474 350 I N 0.222 120.649 120.570 -0.238 0.000 2.252 350 I HA -0.295 3.876 4.170 0.001 0.000 0.245 350 I C 2.038 177.889 176.117 -0.443 0.000 1.102 350 I CA 1.443 62.333 61.300 -0.683 0.000 1.385 350 I CB -0.619 36.895 38.000 -0.810 0.000 1.064 350 I HN 0.187 nan 8.210 nan 0.000 0.414 351 N N 1.061 119.610 118.700 -0.253 0.000 2.309 351 N HA -0.085 4.656 4.740 0.001 0.000 0.182 351 N C 1.688 177.127 175.510 -0.119 0.000 1.018 351 N CA 1.323 54.283 53.050 -0.148 0.000 0.876 351 N CB 0.028 38.459 38.487 -0.093 0.000 0.972 351 N HN 0.338 nan 8.380 nan 0.000 0.434 352 A N 0.509 123.234 122.820 -0.159 0.000 1.872 352 A HA 0.012 4.333 4.320 0.001 0.000 0.214 352 A C 2.247 179.742 177.584 -0.149 0.000 1.187 352 A CA 0.785 52.743 52.037 -0.132 0.000 0.614 352 A CB -0.460 18.451 19.000 -0.149 0.000 0.826 352 A HN 0.267 nan 8.150 nan 0.000 0.442 353 I N -0.416 119.996 120.570 -0.263 0.000 2.233 353 I HA -0.199 3.972 4.170 0.001 0.000 0.243 353 I C 2.998 179.127 176.117 0.020 0.000 1.093 353 I CA 1.257 62.459 61.300 -0.162 0.000 1.380 353 I CB -0.791 37.032 38.000 -0.293 0.000 1.067 353 I HN 0.374 nan 8.210 nan 0.000 0.413 354 A N 1.048 123.913 122.820 0.076 0.000 1.873 354 A HA -0.132 4.189 4.320 0.001 0.000 0.215 354 A C 1.649 179.260 177.584 0.045 0.000 1.186 354 A CA 1.584 53.693 52.037 0.120 0.000 0.616 354 A CB -0.352 18.725 19.000 0.129 0.000 0.823 354 A HN 0.475 nan 8.150 nan 0.000 0.442 355 N N -0.891 117.810 118.700 0.002 0.000 2.238 355 N HA 0.039 4.779 4.740 0.001 0.000 0.235 355 N C -0.128 175.379 175.510 -0.005 0.000 1.209 355 N CA 0.203 53.253 53.050 -0.001 0.000 0.879 355 N CB 0.488 38.969 38.487 -0.010 0.000 1.136 355 N HN 0.401 nan 8.380 nan 0.000 0.517 356 N N 1.369 120.065 118.700 -0.006 0.000 2.714 356 N HA -0.165 4.575 4.740 0.001 0.000 0.250 356 N C -0.948 174.565 175.510 0.005 0.000 1.117 356 N CA 0.676 53.727 53.050 0.002 0.000 0.719 356 N CB -0.751 37.740 38.487 0.008 0.000 1.081 356 N HN 0.146 nan 8.380 nan 0.000 0.557 357 K N 1.272 121.670 120.400 -0.002 0.000 2.150 357 K HA 0.089 4.410 4.320 0.001 0.000 0.261 357 K C 0.516 177.139 176.600 0.038 0.000 1.127 357 K CA -0.289 56.006 56.287 0.013 0.000 0.989 357 K CB 0.258 32.758 32.500 0.000 0.000 1.475 357 K HN 0.293 nan 8.250 nan 0.000 0.391 358 R N 1.555 122.098 120.500 0.071 0.000 2.537 358 R HA 0.186 4.526 4.340 0.001 0.000 0.280 358 R C -0.570 175.875 176.300 0.241 0.000 1.058 358 R CA 0.017 56.206 56.100 0.149 0.000 1.057 358 R CB 0.593 30.968 30.300 0.125 0.000 0.973 358 R HN 0.263 nan 8.270 nan 0.000 0.438 359 V N 4.330 124.411 119.914 0.277 0.000 3.120 359 V HA 0.352 4.473 4.120 0.001 0.000 0.303 359 V C -1.240 174.732 176.094 -0.204 0.000 1.238 359 V CA -0.986 61.404 62.300 0.150 0.000 1.008 359 V CB 2.087 33.938 31.823 0.046 0.000 1.064 359 V HN 0.888 nan 8.190 nan 0.000 0.434 360 R N 4.927 124.955 120.500 -0.786 0.000 2.234 360 R HA 0.658 4.999 4.340 0.001 0.000 0.324 360 R C -1.526 174.378 176.300 -0.660 0.000 1.054 360 R CA -0.213 55.116 56.100 -1.285 0.000 0.912 360 R CB 0.530 29.836 30.300 -1.657 0.000 1.030 360 R HN 0.739 nan 8.270 nan 0.000 0.455 361 L N 4.045 124.879 121.223 -0.647 0.000 2.303 361 L HA 0.565 4.906 4.340 0.001 0.000 0.256 361 L C -1.068 175.409 176.870 -0.656 0.000 1.034 361 L CA -1.075 53.533 54.840 -0.388 0.000 0.832 361 L CB 1.897 43.861 42.059 -0.158 0.000 1.403 361 L HN 0.524 nan 8.230 nan 0.000 0.419 362 F N 2.120 121.993 119.950 -0.129 0.000 2.430 362 F HA 0.584 5.112 4.527 0.001 0.000 0.362 362 F C -0.356 175.316 175.800 -0.214 0.000 1.103 362 F CA -0.288 57.631 58.000 -0.135 0.000 1.045 362 F CB 1.004 39.975 39.000 -0.047 0.000 1.276 362 F HN 0.019 nan 8.300 nan 0.000 0.444 363 L N 2.291 123.406 121.223 -0.180 0.000 2.323 363 L HA 0.502 4.842 4.340 0.001 0.000 0.265 363 L C -0.202 176.510 176.870 -0.263 0.000 1.012 363 L CA -1.053 53.574 54.840 -0.355 0.000 0.820 363 L CB 1.917 43.671 42.059 -0.509 0.000 1.334 363 L HN 0.375 nan 8.230 nan 0.000 0.427 364 N N 2.115 120.639 118.700 -0.293 0.000 2.439 364 N HA 0.320 5.061 4.740 0.001 0.000 0.243 364 N C -0.817 174.597 175.510 -0.159 0.000 1.088 364 N CA 0.043 52.971 53.050 -0.202 0.000 0.940 364 N CB 1.402 39.792 38.487 -0.161 0.000 1.180 364 N HN 0.360 nan 8.380 nan 0.000 0.505 365 V N -0.543 119.294 119.914 -0.128 0.000 3.141 365 V HA 0.477 4.597 4.120 0.001 0.000 0.312 365 V C 0.109 176.168 176.094 -0.060 0.000 1.157 365 V CA -1.209 61.044 62.300 -0.078 0.000 1.041 365 V CB 1.930 33.713 31.823 -0.066 0.000 1.071 365 V HN 0.343 nan 8.190 nan 0.000 0.441 366 E N 1.834 122.016 120.200 -0.030 0.000 2.465 366 E HA -0.025 4.326 4.350 0.001 0.000 0.260 366 E C 0.641 177.227 176.600 -0.023 0.000 0.980 366 E CA 0.404 56.793 56.400 -0.018 0.000 0.927 366 E CB 0.489 30.188 29.700 -0.002 0.000 0.934 366 E HN 0.785 nan 8.360 nan 0.000 0.459 367 N N 3.162 121.846 118.700 -0.027 0.000 2.037 367 N HA -0.276 4.464 4.740 0.001 0.000 0.196 367 N C 0.009 175.523 175.510 0.008 0.000 1.034 367 N CA 1.606 54.643 53.050 -0.023 0.000 0.861 367 N CB 0.082 38.563 38.487 -0.010 0.000 1.039 367 N HN 0.435 nan 8.380 nan 0.000 0.427 368 Q N -1.442 118.372 119.800 0.024 0.000 2.453 368 Q HA -0.179 4.162 4.340 0.001 0.000 0.294 368 Q C 0.650 176.676 176.000 0.043 0.000 1.295 368 Q CA 1.168 56.992 55.803 0.034 0.000 0.853 368 Q CB -2.473 26.282 28.738 0.028 0.000 1.193 368 Q HN 0.788 nan 8.270 nan 0.000 0.461 369 G N -1.725 107.108 108.800 0.055 0.000 2.147 369 G HA2 -0.355 3.605 3.960 0.001 0.000 0.244 369 G HA3 -0.355 3.605 3.960 0.001 0.000 0.244 369 G C 0.774 175.712 174.900 0.062 0.000 1.005 369 G CA 0.873 46.013 45.100 0.065 0.000 0.713 369 G HN 0.428 nan 8.290 nan 0.000 0.515 370 T N -0.033 114.553 114.554 0.054 0.000 2.809 370 T HA 0.190 4.541 4.350 0.001 0.000 0.260 370 T C 1.250 175.993 174.700 0.071 0.000 1.039 370 T CA 1.004 63.133 62.100 0.049 0.000 1.141 370 T CB 0.035 68.917 68.868 0.023 0.000 0.869 370 T HN 0.365 nan 8.240 nan 0.000 0.437 371 L N 1.840 123.121 121.223 0.097 0.000 2.264 371 L HA 0.483 4.824 4.340 0.001 0.000 0.287 371 L C 1.578 178.589 176.870 0.234 0.000 1.039 371 L CA -0.771 54.180 54.840 0.185 0.000 0.829 371 L CB 1.017 43.208 42.059 0.220 0.000 1.211 371 L HN 0.095 nan 8.230 nan 0.000 0.427 372 K N 1.522 122.016 120.400 0.156 0.000 2.147 372 K HA -0.139 4.182 4.320 0.001 0.000 0.205 372 K C 1.138 177.786 176.600 0.080 0.000 1.049 372 K CA 1.577 57.929 56.287 0.107 0.000 0.936 372 K CB -0.387 32.157 32.500 0.073 0.000 0.722 372 K HN 0.631 nan 8.250 nan 0.000 0.446 373 D N -1.021 119.384 120.400 0.009 0.000 2.363 373 D HA 0.141 4.782 4.640 0.001 0.000 0.226 373 D C -0.639 175.465 176.300 -0.328 0.000 1.020 373 D CA 0.334 54.219 54.000 -0.193 0.000 0.892 373 D CB -0.143 40.463 40.800 -0.324 0.000 0.900 373 D HN 0.475 nan 8.370 nan 0.000 0.531 374 F N -0.198 119.825 119.950 0.121 0.000 2.593 374 F HA 0.387 4.914 4.527 0.001 0.000 0.320 374 F C -1.971 173.860 175.800 0.053 0.000 1.060 374 F CA -2.655 55.350 58.000 0.009 0.000 0.940 374 F CB 1.062 39.909 39.000 -0.255 0.000 1.268 374 F HN -0.351 nan 8.300 nan 0.000 0.475 375 P HA 0.095 nan 4.420 nan 0.000 0.270 375 P C -0.092 177.281 177.300 0.122 0.000 1.223 375 P CA 0.029 63.235 63.100 0.177 0.000 0.785 375 P CB 0.767 32.573 31.700 0.177 0.000 0.923 376 D N 0.147 120.605 120.400 0.097 0.000 2.224 376 D HA -0.128 4.513 4.640 0.001 0.000 0.205 376 D C 1.135 177.465 176.300 0.050 0.000 0.965 376 D CA 1.407 55.448 54.000 0.069 0.000 0.852 376 D CB -0.413 40.424 40.800 0.062 0.000 0.947 376 D HN 0.589 nan 8.370 nan 0.000 0.494 377 D N -0.752 119.681 120.400 0.054 0.000 2.346 377 D HA -0.029 4.611 4.640 0.001 0.000 0.206 377 D C 0.453 176.769 176.300 0.028 0.000 1.001 377 D CA -0.095 53.927 54.000 0.037 0.000 0.871 377 D CB 0.150 40.974 40.800 0.040 0.000 0.943 377 D HN -0.151 nan 8.370 nan 0.000 0.518 378 V N 1.817 121.755 119.914 0.040 0.000 2.540 378 V HA 0.013 4.134 4.120 0.001 0.000 0.297 378 V C 0.861 176.975 176.094 0.032 0.000 1.024 378 V CA -0.310 62.019 62.300 0.049 0.000 1.105 378 V CB 1.112 32.952 31.823 0.028 0.000 0.938 378 V HN 0.089 nan 8.190 nan 0.000 0.482 382 L N 4.651 125.833 121.223 -0.069 0.000 2.354 382 L HA 0.719 5.060 4.340 0.001 0.000 0.264 382 L C -2.271 174.551 176.870 -0.080 0.000 1.008 382 L CA -2.386 52.428 54.840 -0.044 0.000 0.819 382 L CB 2.338 44.350 42.059 -0.078 0.000 1.339 382 L HN 0.404 nan 8.230 nan 0.000 0.420 383 P HA 0.174 nan 4.420 nan 0.000 0.282 383 P C -0.997 176.052 177.300 -0.420 0.000 1.274 383 P CA -0.144 62.656 63.100 -0.499 0.000 0.770 383 P CB 1.226 32.727 31.700 -0.332 0.000 0.867 384 V N 1.096 120.690 119.914 -0.534 0.000 2.962 384 V HA 0.658 4.779 4.120 0.001 0.000 0.313 384 V C -1.328 174.510 176.094 -0.427 0.000 1.099 384 V CA -1.239 60.877 62.300 -0.306 0.000 0.971 384 V CB 2.120 33.840 31.823 -0.172 0.000 1.028 384 V HN 0.330 nan 8.190 nan 0.000 0.430 385 W N 1.596 122.860 121.300 -0.060 0.000 2.469 385 W HA 0.787 5.448 4.660 0.001 0.000 0.320 385 W C -0.612 175.946 176.519 0.065 0.000 1.086 385 W CA -0.544 56.796 57.345 -0.009 0.000 1.211 385 W CB 2.117 31.586 29.460 0.015 0.000 1.298 385 W HN 0.585 nan 8.180 nan 0.000 0.525 386 V N 4.180 124.253 119.914 0.264 0.000 2.531 386 V HA 0.415 4.536 4.120 0.001 0.000 0.301 386 V C -0.450 175.724 176.094 0.133 0.000 1.034 386 V CA -0.665 61.708 62.300 0.123 0.000 0.865 386 V CB 1.285 33.111 31.823 0.004 0.000 0.995 386 V HN 0.629 nan 8.190 nan 0.000 0.424 387 D N 2.358 122.828 120.400 0.117 0.000 2.904 387 D HA 0.212 4.853 4.640 0.001 0.000 0.290 387 D C 1.172 177.489 176.300 0.028 0.000 1.180 387 D CA 0.206 54.257 54.000 0.085 0.000 1.065 387 D CB 0.720 41.600 40.800 0.134 0.000 1.386 387 D HN 0.552 nan 8.370 nan 0.000 0.599 388 C N -1.245 118.081 119.300 0.043 0.000 2.456 388 C HA 0.202 4.663 4.460 0.001 0.000 0.279 388 C C 2.004 177.030 174.990 0.059 0.000 1.427 388 C CA -0.121 58.916 59.018 0.032 0.000 1.778 388 C CB -1.593 26.167 27.740 0.033 0.000 1.842 388 C HN 0.541 nan 8.230 nan 0.000 0.531 389 C N 1.570 120.935 119.300 0.109 0.000 2.626 389 C HA 0.553 5.014 4.460 0.001 0.000 0.266 389 C C 1.821 176.837 174.990 0.043 0.000 1.317 389 C CA 0.845 59.939 59.018 0.126 0.000 1.716 389 C CB -2.144 25.729 27.740 0.222 0.000 1.819 389 C HN 1.130 nan 8.230 nan 0.000 0.578 390 G N 0.787 109.566 108.800 -0.034 0.000 2.428 390 G HA2 -0.064 3.897 3.960 0.001 0.000 0.202 390 G HA3 -0.064 3.897 3.960 0.001 0.000 0.202 390 G C -0.886 173.813 174.900 -0.335 0.000 1.247 390 G CA -0.773 44.261 45.100 -0.110 0.000 1.020 390 G HN 0.118 nan 8.290 nan 0.000 0.529 391 I N 2.419 122.836 120.570 -0.255 0.000 2.395 391 I HA 0.444 4.615 4.170 0.001 0.000 0.289 391 I C 0.101 175.966 176.117 -0.421 0.000 1.023 391 I CA -0.366 60.796 61.300 -0.231 0.000 1.350 391 I CB 1.289 39.273 38.000 -0.027 0.000 1.409 391 I HN 0.417 nan 8.210 nan 0.000 0.507 392 H N 6.248 125.366 119.070 0.081 0.000 2.658 392 H HA 0.455 5.012 4.556 0.001 0.000 0.337 392 H C -0.543 174.832 175.328 0.077 0.000 1.009 392 H CA -0.859 55.238 56.048 0.082 0.000 1.231 392 H CB 1.050 30.873 29.762 0.101 0.000 1.508 392 H HN 0.425 nan 8.280 nan 0.000 0.517 393 R N 1.763 122.346 120.500 0.138 0.000 2.390 393 R HA 0.160 4.501 4.340 0.001 0.000 0.291 393 R C 0.306 176.666 176.300 0.100 0.000 1.070 393 R CA -0.366 55.777 56.100 0.071 0.000 1.014 393 R CB 1.287 31.608 30.300 0.035 0.000 1.007 393 R HN 0.585 nan 8.270 nan 0.000 0.466 394 E N 2.052 122.295 120.200 0.072 0.000 2.390 394 E HA 0.002 4.352 4.350 0.001 0.000 0.261 394 E C -0.363 176.270 176.600 0.054 0.000 1.076 394 E CA -0.295 56.158 56.400 0.089 0.000 0.905 394 E CB 0.833 30.562 29.700 0.049 0.000 0.984 394 E HN 0.258 nan 8.360 nan 0.000 0.427 395 K N 1.292 121.726 120.400 0.056 0.000 2.401 395 K HA 0.087 4.408 4.320 0.001 0.000 0.278 395 K C -0.973 175.656 176.600 0.049 0.000 1.018 395 K CA -0.236 56.080 56.287 0.048 0.000 0.981 395 K CB 0.591 33.117 32.500 0.043 0.000 0.933 395 K HN 0.177 nan 8.250 nan 0.000 0.477 396 V N 5.135 125.080 119.914 0.052 0.000 2.364 396 V HA 0.239 4.360 4.120 0.001 0.000 0.272 396 V C -0.236 175.901 176.094 0.071 0.000 1.036 396 V CA -0.195 62.143 62.300 0.062 0.000 0.880 396 V CB 0.989 32.849 31.823 0.061 0.000 0.991 396 V HN 0.789 nan 8.190 nan 0.000 0.460 397 E N 7.029 127.276 120.200 0.079 0.000 2.343 397 E HA 0.410 4.761 4.350 0.001 0.000 0.288 397 E C -3.017 173.644 176.600 0.100 0.000 0.907 397 E CA -1.743 54.705 56.400 0.080 0.000 0.792 397 E CB 3.230 32.968 29.700 0.064 0.000 1.275 397 E HN 0.342 nan 8.360 nan 0.000 0.402 398 P HA 0.207 nan 4.420 nan 0.000 0.272 398 P C -0.456 176.903 177.300 0.098 0.000 1.240 398 P CA 0.132 63.292 63.100 0.099 0.000 0.791 398 P CB 0.339 32.104 31.700 0.108 0.000 0.978 399 D N 0.906 121.357 120.400 0.084 0.000 2.382 399 D HA 0.161 4.801 4.640 0.001 0.000 0.240 399 D C 0.485 176.833 176.300 0.081 0.000 1.146 399 D CA -0.295 53.757 54.000 0.086 0.000 0.897 399 D CB -0.157 40.693 40.800 0.084 0.000 1.197 399 D HN 0.326 nan 8.370 nan 0.000 0.432 400 L N 0.888 122.157 121.223 0.075 0.000 2.467 400 L HA 0.341 4.682 4.340 0.001 0.000 0.270 400 L C 1.889 178.774 176.870 0.025 0.000 1.205 400 L CA -0.526 54.330 54.840 0.027 0.000 0.828 400 L CB 0.837 42.888 42.059 -0.014 0.000 1.101 400 L HN 0.780 nan 8.230 nan 0.000 0.479 401 T N -2.786 111.752 114.554 -0.026 0.000 2.860 401 T HA -0.013 4.338 4.350 0.001 0.000 0.299 401 T C 1.050 175.785 174.700 0.058 0.000 1.045 401 T CA -0.125 61.981 62.100 0.010 0.000 1.071 401 T CB 0.643 69.491 68.868 -0.034 0.000 0.985 401 T HN 0.680 nan 8.240 nan 0.000 0.537 402 H N 1.395 120.469 119.070 0.007 0.000 2.353 402 H HA -0.065 4.492 4.556 0.001 0.000 0.298 402 H C 2.388 177.772 175.328 0.093 0.000 1.103 402 H CA 2.045 58.116 56.048 0.039 0.000 1.293 402 H CB 0.045 29.817 29.762 0.016 0.000 1.372 402 H HN 0.649 nan 8.280 nan 0.000 0.501 403 R N -0.395 120.180 120.500 0.126 0.000 2.092 403 R HA -0.053 4.288 4.340 0.001 0.000 0.231 403 R C 2.506 179.022 176.300 0.359 0.000 1.119 403 R CA 1.433 57.678 56.100 0.242 0.000 0.970 403 R CB -0.145 30.159 30.300 0.006 0.000 0.864 403 R HN 0.393 nan 8.270 nan 0.000 0.440 404 I N 1.188 121.824 120.570 0.110 0.000 2.179 404 I HA -0.316 3.855 4.170 0.001 0.000 0.242 404 I C 2.144 178.286 176.117 0.041 0.000 1.088 404 I CA 1.458 62.652 61.300 -0.177 0.000 1.357 404 I CB -0.207 37.382 38.000 -0.685 0.000 1.051 404 I HN 0.136 nan 8.210 nan 0.000 0.409 405 K N 0.935 121.389 120.400 0.090 0.000 2.002 405 K HA -0.172 4.148 4.320 0.001 0.000 0.209 405 K C 2.107 178.889 176.600 0.303 0.000 1.048 405 K CA 1.976 58.423 56.287 0.267 0.000 0.930 405 K CB -0.438 32.184 32.500 0.203 0.000 0.714 405 K HN 0.489 nan 8.250 nan 0.000 0.438 406 I N -2.748 117.862 120.570 0.065 0.000 2.584 406 I HA -0.047 4.123 4.170 0.001 0.000 0.255 406 I C 1.707 177.787 176.117 -0.063 0.000 1.145 406 I CA 1.096 62.356 61.300 -0.067 0.000 1.462 406 I CB -0.184 37.586 38.000 -0.384 0.000 1.102 406 I HN -0.145 nan 8.210 nan 0.000 0.433 407 F N -0.441 119.657 119.950 0.246 0.000 2.446 407 F HA 0.111 4.639 4.527 0.001 0.000 0.292 407 F C 2.058 178.066 175.800 0.346 0.000 1.096 407 F CA 0.973 59.179 58.000 0.344 0.000 1.438 407 F CB -0.254 39.069 39.000 0.537 0.000 1.107 407 F HN 0.012 nan 8.300 nan 0.000 0.546 408 Y N -0.514 119.993 120.300 0.344 0.000 2.453 408 Y HA 0.179 4.730 4.550 0.001 0.000 0.273 408 Y C 2.022 178.004 175.900 0.137 0.000 1.130 408 Y CA 0.854 59.069 58.100 0.192 0.000 1.271 408 Y CB -0.441 38.022 38.460 0.004 0.000 1.253 408 Y HN -0.215 nan 8.280 nan 0.000 0.512 409 L N -1.329 120.110 121.223 0.359 0.000 2.017 409 L HA -0.246 4.095 4.340 0.001 0.000 0.208 409 L C 2.136 179.073 176.870 0.111 0.000 1.073 409 L CA 1.758 56.696 54.840 0.163 0.000 0.745 409 L CB -0.681 41.339 42.059 -0.064 0.000 0.894 409 L HN 0.391 nan 8.230 nan 0.000 0.432 410 W N 0.454 121.889 121.300 0.225 0.000 2.379 410 W HA -0.109 4.552 4.660 0.001 0.000 0.307 410 W C -0.249 176.292 176.519 0.037 0.000 1.200 410 W CA 0.739 58.189 57.345 0.175 0.000 1.297 410 W CB -1.528 28.001 29.460 0.115 0.000 1.140 410 W HN 0.084 nan 8.180 nan 0.000 0.507 411 P HA -0.232 nan 4.420 nan 0.000 0.216 411 P C 1.387 178.637 177.300 -0.084 0.000 1.150 411 P CA 1.899 65.023 63.100 0.040 0.000 0.843 411 P CB -0.043 31.680 31.700 0.038 0.000 0.787 412 R N -0.033 120.439 120.500 -0.047 0.000 2.090 412 R HA 0.021 4.362 4.340 0.001 0.000 0.228 412 R C 2.169 178.494 176.300 0.042 0.000 1.110 412 R CA 1.276 57.348 56.100 -0.046 0.000 0.973 412 R CB -1.552 28.730 30.300 -0.030 0.000 0.869 412 R HN 0.132 nan 8.270 nan 0.000 0.440 413 I N 0.231 120.848 120.570 0.079 0.000 2.286 413 I HA -0.283 3.887 4.170 0.001 0.000 0.248 413 I C 1.868 177.963 176.117 -0.038 0.000 1.115 413 I CA 1.174 62.535 61.300 0.102 0.000 1.392 413 I CB -0.170 37.832 38.000 0.003 0.000 1.065 413 I HN 0.156 nan 8.210 nan 0.000 0.418 414 L N 0.016 121.174 121.223 -0.108 0.000 2.072 414 L HA -0.122 4.219 4.340 0.001 0.000 0.205 414 L C 1.913 178.244 176.870 -0.898 0.000 1.079 414 L CA 0.537 55.164 54.840 -0.355 0.000 0.752 414 L CB -0.506 41.343 42.059 -0.350 0.000 0.906 414 L HN 0.236 nan 8.230 nan 0.000 0.436 418 W N 2.978 124.338 121.300 0.100 0.000 2.355 418 W HA 0.008 4.669 4.660 0.001 0.000 0.309 418 W C 1.851 178.455 176.519 0.142 0.000 1.206 418 W CA 0.951 58.368 57.345 0.120 0.000 1.284 418 W CB -1.261 28.266 29.460 0.111 0.000 1.145 418 W HN 0.104 nan 8.180 nan 0.000 0.502 419 N N 0.262 119.175 118.700 0.355 0.000 2.166 419 N HA -0.125 4.616 4.740 0.001 0.000 0.186 419 N C 1.722 177.417 175.510 0.308 0.000 1.019 419 N CA 1.196 54.415 53.050 0.281 0.000 0.856 419 N CB -0.855 37.741 38.487 0.182 0.000 0.993 419 N HN 0.086 nan 8.380 nan 0.000 0.426 420 L N 1.055 122.439 121.223 0.269 0.000 2.109 420 L HA -0.071 4.270 4.340 0.001 0.000 0.207 420 L C 2.309 179.495 176.870 0.525 0.000 1.086 420 L CA 1.189 56.263 54.840 0.391 0.000 0.760 420 L CB -0.561 41.632 42.059 0.223 0.000 0.910 420 L HN 0.081 nan 8.230 nan 0.000 0.437 421 E N -0.118 120.321 120.200 0.399 0.000 2.106 421 E HA -0.169 4.182 4.350 0.001 0.000 0.192 421 E C 2.183 178.976 176.600 0.321 0.000 0.984 421 E CA 1.320 57.921 56.400 0.335 0.000 0.806 421 E CB -0.121 29.746 29.700 0.278 0.000 0.750 421 E HN 0.366 nan 8.360 nan 0.000 0.458 422 A N -0.265 122.770 122.820 0.359 0.000 1.877 422 A HA -0.173 4.147 4.320 0.001 0.000 0.216 422 A C 2.227 180.117 177.584 0.509 0.000 1.186 422 A CA 1.570 53.842 52.037 0.391 0.000 0.620 422 A CB -1.120 18.096 19.000 0.359 0.000 0.822 422 A HN 0.520 nan 8.150 nan 0.000 0.443 423 Y N -0.334 120.213 120.300 0.411 0.000 2.089 423 Y HA -0.191 4.360 4.550 0.001 0.000 0.282 423 Y C 2.113 178.185 175.900 0.287 0.000 1.139 423 Y CA 2.117 60.458 58.100 0.401 0.000 1.123 423 Y CB -0.304 38.392 38.460 0.393 0.000 0.980 423 Y HN 0.271 nan 8.280 nan 0.000 0.493 424 I N -0.102 120.653 120.570 0.308 0.000 2.353 424 I HA -0.213 3.958 4.170 0.001 0.000 0.248 424 I C 2.547 178.614 176.117 -0.084 0.000 1.119 424 I CA 1.856 63.141 61.300 -0.025 0.000 1.417 424 I CB -0.627 37.264 38.000 -0.182 0.000 1.078 424 I HN 0.389 nan 8.210 nan 0.000 0.421 425 S N 0.682 116.393 115.700 0.018 0.000 2.461 425 S HA -0.071 4.400 4.470 0.001 0.000 0.228 425 S C 1.174 175.709 174.600 -0.108 0.000 1.005 425 S CA 0.146 58.335 58.200 -0.019 0.000 0.942 425 S CB -0.345 62.893 63.200 0.063 0.000 0.776 425 S HN 0.539 nan 8.310 nan 0.000 0.514 426 R N 0.730 121.124 120.500 -0.177 0.000 3.525 426 R HA -0.135 4.205 4.340 0.001 0.000 0.276 426 R C -1.181 175.074 176.300 -0.075 0.000 1.116 426 R CA 0.949 56.750 56.100 -0.498 0.000 0.745 426 R CB -2.678 27.115 30.300 -0.845 0.000 1.185 426 R HN 0.533 nan 8.270 nan 0.000 0.454 427 D N -0.018 120.544 120.400 0.271 0.000 2.481 427 D HA 0.251 4.891 4.640 0.001 0.000 0.246 427 D C 1.050 177.529 176.300 0.299 0.000 1.109 427 D CA -0.717 53.436 54.000 0.254 0.000 0.845 427 D CB 0.941 41.815 40.800 0.123 0.000 1.160 427 D HN 0.017 nan 8.370 nan 0.000 0.534 428 R N 2.165 122.799 120.500 0.224 0.000 2.105 428 R HA -0.109 4.232 4.340 0.001 0.000 0.239 428 R C 1.669 177.961 176.300 -0.013 0.000 1.135 428 R CA 0.922 57.034 56.100 0.020 0.000 0.967 428 R CB 0.236 30.521 30.300 -0.023 0.000 0.861 428 R HN 0.362 nan 8.270 nan 0.000 0.442 429 K N 0.278 120.697 120.400 0.032 0.000 2.113 429 K HA -0.144 4.177 4.320 0.001 0.000 0.208 429 K C 2.067 178.674 176.600 0.010 0.000 1.047 429 K CA 1.240 57.541 56.287 0.024 0.000 0.928 429 K CB -0.372 32.146 32.500 0.030 0.000 0.716 429 K HN 0.110 nan 8.250 nan 0.000 0.446 430 V N 1.942 121.877 119.914 0.036 0.000 2.358 430 V HA -0.214 3.907 4.120 0.001 0.000 0.246 430 V C 2.462 178.557 176.094 0.002 0.000 1.047 430 V CA 1.398 63.715 62.300 0.028 0.000 1.035 430 V CB -0.517 31.368 31.823 0.104 0.000 0.658 430 V HN 0.193 nan 8.190 nan 0.000 0.452 431 L N -0.235 120.985 121.223 -0.004 0.000 2.042 431 L HA -0.216 4.125 4.340 0.001 0.000 0.210 431 L C 2.596 179.414 176.870 -0.085 0.000 1.076 431 L CA 1.796 56.603 54.840 -0.054 0.000 0.749 431 L CB -0.769 41.202 42.059 -0.146 0.000 0.893 431 L HN 0.387 nan 8.230 nan 0.000 0.432 432 E N -0.032 120.116 120.200 -0.088 0.000 2.085 432 E HA -0.279 4.072 4.350 0.001 0.000 0.194 432 E C 2.090 178.674 176.600 -0.027 0.000 0.994 432 E CA 1.379 57.742 56.400 -0.061 0.000 0.801 432 E CB -0.038 29.668 29.700 0.010 0.000 0.743 432 E HN 0.342 nan 8.360 nan 0.000 0.453 433 E N 0.940 121.110 120.200 -0.051 0.000 2.150 433 E HA -0.131 4.220 4.350 0.001 0.000 0.193 433 E C 1.810 178.300 176.600 -0.183 0.000 0.985 433 E CA 0.719 57.053 56.400 -0.110 0.000 0.814 433 E CB -0.094 29.511 29.700 -0.158 0.000 0.752 433 E HN 0.238 nan 8.360 nan 0.000 0.466 434 I N -0.007 120.472 120.570 -0.152 0.000 2.226 434 I HA -0.273 3.898 4.170 0.001 0.000 0.245 434 I C 2.039 178.161 176.117 0.007 0.000 1.100 434 I CA 0.975 62.219 61.300 -0.094 0.000 1.374 434 I CB -0.177 37.863 38.000 0.067 0.000 1.057 434 I HN 0.156 nan 8.210 nan 0.000 0.413 435 L N -0.027 121.195 121.223 -0.002 0.000 2.240 435 L HA -0.104 4.237 4.340 0.001 0.000 0.211 435 L C 2.399 179.316 176.870 0.078 0.000 1.106 435 L CA 0.843 55.705 54.840 0.037 0.000 0.793 435 L CB -0.357 41.670 42.059 -0.054 0.000 0.927 435 L HN 0.221 nan 8.230 nan 0.000 0.446 436 I N 0.049 120.644 120.570 0.041 0.000 2.423 436 I HA -0.257 3.914 4.170 0.001 0.000 0.254 436 I C 1.997 178.147 176.117 0.056 0.000 1.151 436 I CA 1.254 62.587 61.300 0.056 0.000 1.421 436 I CB -0.150 37.870 38.000 0.033 0.000 1.079 436 I HN 0.275 nan 8.210 nan 0.000 0.431 437 R N -0.012 120.519 120.500 0.051 0.000 2.427 437 R HA 0.114 4.455 4.340 0.001 0.000 0.262 437 R C 0.077 176.488 176.300 0.185 0.000 0.943 437 R CA -0.057 56.104 56.100 0.103 0.000 1.081 437 R CB -0.202 30.146 30.300 0.081 0.000 1.166 437 R HN 0.170 nan 8.270 nan 0.000 0.534 438 D N 2.079 122.592 120.400 0.187 0.000 2.317 438 D HA 0.096 4.737 4.640 0.001 0.000 0.252 438 D C -1.706 174.688 176.300 0.158 0.000 1.174 438 D CA -2.209 51.936 54.000 0.242 0.000 0.866 438 D CB 1.895 42.875 40.800 0.300 0.000 1.127 438 D HN -0.138 nan 8.370 nan 0.000 0.467 439 P HA -0.103 nan 4.420 nan 0.000 0.226 439 P C 0.719 177.935 177.300 -0.141 0.000 1.146 439 P CA 0.831 63.913 63.100 -0.029 0.000 0.773 439 P CB 0.110 31.738 31.700 -0.121 0.000 0.772 440 R N -2.458 117.955 120.500 -0.145 0.000 2.468 440 R HA 0.215 4.555 4.340 0.001 0.000 0.280 440 R C -0.340 175.795 176.300 -0.275 0.000 0.963 440 R CA 0.037 55.992 56.100 -0.243 0.000 1.083 440 R CB -0.943 29.154 30.300 -0.337 0.000 1.200 440 R HN -0.079 nan 8.270 nan 0.000 0.541 441 T N 1.992 116.505 114.554 -0.069 0.000 2.794 441 T HA 0.212 4.563 4.350 0.001 0.000 0.296 441 T C 0.648 175.324 174.700 -0.041 0.000 0.949 441 T CA -0.100 61.992 62.100 -0.013 0.000 1.101 441 T CB 1.868 70.821 68.868 0.140 0.000 0.905 441 T HN 0.199 nan 8.240 nan 0.000 0.516 442 K N 1.519 121.882 120.400 -0.061 0.000 2.313 442 K HA 0.146 4.466 4.320 0.001 0.000 0.197 442 K C 0.999 177.599 176.600 0.001 0.000 1.061 442 K CA 0.168 56.429 56.287 -0.043 0.000 0.980 442 K CB 0.439 32.900 32.500 -0.065 0.000 0.888 442 K HN 0.670 nan 8.250 nan 0.000 0.502 443 S N -1.848 113.867 115.700 0.024 0.000 2.685 443 S HA 0.155 4.626 4.470 0.001 0.000 0.282 443 S C 0.141 174.801 174.600 0.100 0.000 1.159 443 S CA -0.899 57.338 58.200 0.062 0.000 0.833 443 S CB 0.672 63.901 63.200 0.049 0.000 1.151 443 S HN 0.184 nan 8.310 nan 0.000 0.485 444 Y N 1.198 121.499 120.300 0.002 0.000 2.263 444 Y HA 0.080 4.630 4.550 0.001 0.000 0.292 444 Y C 1.981 177.875 175.900 -0.009 0.000 1.130 444 Y CA 2.128 60.225 58.100 -0.006 0.000 1.179 444 Y CB -0.477 37.973 38.460 -0.017 0.000 0.998 444 Y HN 0.806 nan 8.280 nan 0.000 0.532 445 E N 0.564 120.746 120.200 -0.030 0.000 2.097 445 E HA -0.314 4.037 4.350 0.001 0.000 0.196 445 E C 2.215 178.739 176.600 -0.128 0.000 1.000 445 E CA 1.853 58.192 56.400 -0.102 0.000 0.804 445 E CB -0.461 29.242 29.700 0.005 0.000 0.740 445 E HN 0.673 nan 8.360 nan 0.000 0.454 446 Q N 0.384 120.156 119.800 -0.047 0.000 2.061 446 Q HA -0.197 4.143 4.340 0.001 0.000 0.204 446 Q C 2.313 178.296 176.000 -0.028 0.000 0.984 446 Q CA 2.114 57.928 55.803 0.019 0.000 0.846 446 Q CB -0.284 28.494 28.738 0.066 0.000 0.902 446 Q HN 0.583 nan 8.270 nan 0.000 0.421 447 I N -2.271 118.237 120.570 -0.102 0.000 2.394 447 I HA -0.131 4.040 4.170 0.001 0.000 0.251 447 I C 1.891 177.799 176.117 -0.347 0.000 1.136 447 I CA 0.805 61.994 61.300 -0.186 0.000 1.425 447 I CB -0.313 37.596 38.000 -0.152 0.000 1.079 447 I HN 0.025 nan 8.210 nan 0.000 0.425 448 V N 1.572 121.219 119.914 -0.446 0.000 2.407 448 V HA -0.208 3.913 4.120 0.001 0.000 0.248 448 V C 2.716 178.607 176.094 -0.338 0.000 1.055 448 V CA 1.749 63.788 62.300 -0.436 0.000 1.049 448 V CB -0.779 30.756 31.823 -0.480 0.000 0.662 448 V HN 0.499 nan 8.190 nan 0.000 0.455 449 Q N -0.495 119.143 119.800 -0.271 0.000 2.187 449 Q HA -0.034 4.306 4.340 0.001 0.000 0.199 449 Q C 2.315 178.002 176.000 -0.521 0.000 0.957 449 Q CA 1.166 56.824 55.803 -0.240 0.000 0.857 449 Q CB -0.509 28.208 28.738 -0.035 0.000 0.929 449 Q HN 0.592 nan 8.270 nan 0.000 0.453 450 V N 1.061 120.602 119.914 -0.621 0.000 2.270 450 V HA -0.232 3.889 4.120 0.001 0.000 0.245 450 V C 2.455 178.239 176.094 -0.517 0.000 1.043 450 V CA 1.399 63.243 62.300 -0.760 0.000 1.014 450 V CB -0.841 30.686 31.823 -0.494 0.000 0.645 450 V HN 0.221 nan 8.190 nan 0.000 0.447 451 L N -0.038 120.888 121.223 -0.496 0.000 2.012 451 L HA -0.230 4.111 4.340 0.001 0.000 0.210 451 L C 2.491 178.985 176.870 -0.627 0.000 1.073 451 L CA 1.826 56.297 54.840 -0.615 0.000 0.748 451 L CB -0.853 40.772 42.059 -0.724 0.000 0.891 451 L HN 0.345 nan 8.230 nan 0.000 0.431 452 D N -0.133 119.989 120.400 -0.462 0.000 2.106 452 D HA -0.260 4.380 4.640 0.001 0.000 0.191 452 D C 2.061 178.266 176.300 -0.158 0.000 0.997 452 D CA 1.575 55.407 54.000 -0.280 0.000 0.834 452 D CB -0.048 40.635 40.800 -0.196 0.000 0.956 452 D HN 0.353 nan 8.370 nan 0.000 0.448 453 E N -0.114 119.980 120.200 -0.177 0.000 2.072 453 E HA -0.114 4.237 4.350 0.001 0.000 0.191 453 E C 2.302 178.862 176.600 -0.067 0.000 0.985 453 E CA 0.557 56.907 56.400 -0.085 0.000 0.801 453 E CB -0.098 29.588 29.700 -0.023 0.000 0.750 453 E HN 0.242 nan 8.360 nan 0.000 0.452 454 I N 0.237 120.753 120.570 -0.091 0.000 2.127 454 I HA -0.266 3.905 4.170 0.001 0.000 0.241 454 I C 1.909 178.078 176.117 0.085 0.000 1.075 454 I CA 0.915 62.203 61.300 -0.020 0.000 1.334 454 I CB -0.299 37.678 38.000 -0.039 0.000 1.040 454 I HN 0.172 nan 8.210 nan 0.000 0.405 455 F N 1.251 121.097 119.950 -0.173 0.000 2.250 455 F HA -0.190 4.338 4.527 0.001 0.000 0.301 455 F C 1.993 177.702 175.800 -0.152 0.000 1.077 455 F CA 1.345 59.259 58.000 -0.143 0.000 1.348 455 F CB -1.236 37.691 39.000 -0.122 0.000 1.040 455 F HN 0.198 nan 8.300 nan 0.000 0.509 456 N N -0.471 118.243 118.700 0.023 0.000 2.336 456 N HA 0.096 4.837 4.740 0.001 0.000 0.189 456 N C -0.062 175.348 175.510 -0.168 0.000 1.113 456 N CA -0.146 52.869 53.050 -0.059 0.000 0.858 456 N CB 0.134 38.601 38.487 -0.034 0.000 0.970 456 N HN 0.077 nan 8.380 nan 0.000 0.471 457 L N 1.526 122.583 121.223 -0.276 0.000 2.499 457 L HA 0.076 4.417 4.340 0.001 0.000 0.273 457 L C -1.227 175.231 176.870 -0.686 0.000 1.195 457 L CA -1.284 53.239 54.840 -0.529 0.000 0.882 457 L CB 0.620 42.189 42.059 -0.817 0.000 1.133 457 L HN -0.095 nan 8.230 nan 0.000 0.483 458 P HA -0.226 nan 4.420 nan 0.000 0.216 458 P C 1.131 178.028 177.300 -0.672 0.000 1.150 458 P CA 1.501 64.228 63.100 -0.622 0.000 0.843 458 P CB 0.018 31.231 31.700 -0.813 0.000 0.787 459 F N -2.683 116.910 119.950 -0.595 0.000 2.802 459 F HA 0.194 4.722 4.527 0.001 0.000 0.300 459 F C 0.960 176.758 175.800 -0.004 0.000 1.168 459 F CA 0.260 58.110 58.000 -0.251 0.000 1.433 459 F CB -1.361 37.514 39.000 -0.208 0.000 1.115 459 F HN -0.192 nan 8.300 nan 0.000 0.582 460 N N 0.794 119.344 118.700 -0.250 0.000 2.251 460 N HA 0.086 4.827 4.740 0.001 0.000 0.217 460 N C 1.713 177.173 175.510 -0.084 0.000 1.124 460 N CA 0.835 53.845 53.050 -0.066 0.000 0.843 460 N CB 0.022 38.413 38.487 -0.160 0.000 1.024 460 N HN 0.616 nan 8.380 nan 0.000 0.501 461 E N 1.526 121.695 120.200 -0.052 0.000 2.097 461 E HA -0.259 4.092 4.350 0.001 0.000 0.196 461 E C 1.623 178.218 176.600 -0.009 0.000 1.000 461 E CA 1.788 58.171 56.400 -0.028 0.000 0.804 461 E CB -0.760 28.953 29.700 0.022 0.000 0.740 461 E HN 0.798 nan 8.360 nan 0.000 0.454 462 E N -0.418 119.809 120.200 0.045 0.000 2.299 462 E HA 0.019 4.370 4.350 0.001 0.000 0.193 462 E C 2.129 178.699 176.600 -0.050 0.000 0.998 462 E CA 0.805 57.241 56.400 0.059 0.000 0.851 462 E CB -0.140 29.655 29.700 0.159 0.000 0.795 462 E HN 0.368 nan 8.360 nan 0.000 0.492 463 L N 2.386 123.549 121.223 -0.099 0.000 2.012 463 L HA -0.166 4.175 4.340 0.001 0.000 0.210 463 L C 2.586 179.216 176.870 -0.399 0.000 1.073 463 L CA 2.485 57.113 54.840 -0.353 0.000 0.748 463 L CB -0.483 41.458 42.059 -0.198 0.000 0.891 463 L HN 0.234 nan 8.230 nan 0.000 0.431 464 R N -1.313 118.968 120.500 -0.366 0.000 2.153 464 R HA -0.016 4.325 4.340 0.001 0.000 0.218 464 R C 2.124 178.370 176.300 -0.089 0.000 1.072 464 R CA 0.819 56.734 56.100 -0.309 0.000 0.990 464 R CB -0.631 29.578 30.300 -0.152 0.000 0.889 464 R HN 0.259 nan 8.270 nan 0.000 0.452 465 R N -0.293 120.159 120.500 -0.080 0.000 2.189 465 R HA -0.123 4.218 4.340 0.001 0.000 0.223 465 R C 1.586 177.836 176.300 -0.083 0.000 1.092 465 R CA 1.240 57.311 56.100 -0.049 0.000 0.989 465 R CB -0.322 29.967 30.300 -0.020 0.000 0.876 465 R HN 0.331 nan 8.270 nan 0.000 0.457 466 Y N -0.336 119.784 120.300 -0.300 0.000 2.314 466 Y HA -0.157 4.394 4.550 0.001 0.000 0.293 466 Y C 0.746 176.348 175.900 -0.497 0.000 1.129 466 Y CA 1.265 59.091 58.100 -0.456 0.000 1.201 466 Y CB 0.164 38.121 38.460 -0.838 0.000 0.999 466 Y HN -0.065 nan 8.280 nan 0.000 0.541 467 Y N 0.965 121.174 120.300 -0.152 0.000 2.683 467 Y HA 0.243 4.794 4.550 0.001 0.000 0.297 467 Y C 0.410 176.293 175.900 -0.028 0.000 1.147 467 Y CA -0.405 57.654 58.100 -0.069 0.000 1.274 467 Y CB -0.160 38.372 38.460 0.120 0.000 1.143 467 Y HN -0.202 nan 8.280 nan 0.000 0.527 468 K N 1.231 121.631 120.400 0.000 0.000 2.172 468 K HA 0.161 4.482 4.320 0.001 0.000 0.276 468 K C 0.087 176.673 176.600 -0.023 0.000 1.013 468 K CA -0.399 55.896 56.287 0.014 0.000 0.913 468 K CB 0.817 33.309 32.500 -0.014 0.000 1.055 468 K HN 0.126 nan 8.250 nan 0.000 0.461 469 E N 0.000 120.201 120.200 0.002 0.000 2.725 469 E HA 0.000 4.351 4.350 0.001 0.000 0.291 469 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 469 E CB 0.000 29.700 29.700 0.000 0.000 0.812 469 E HN 0.000 nan 8.360 nan 0.000 0.440