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 2dh3_1_B DATA FIRST_RESID 109 DATA SEQUENCE GSELPAQKWW HTGALYRIGD LQAFQGHGAG NLAGLKGRLD YLSSLKVKGL DATA SEQUENCE VLGPIHKNQK DDVAQTDLLQ IDPNFGSKED FDSLLQSAKK KSIRVILDLT DATA SEQUENCE PNYRGENSWF STQVDTVATK VKDALEFWLQ AGVDGFQVRD IENLKDASSF DATA SEQUENCE LAEWQNITKG FSEDRLLIAG TNSSDLQQIL SLLESNKDLL LTSSYLSDSG DATA SEQUENCE STGEHTKSLV TQYLNATGNR WCSWSLSQAR LLTSFLPAQL LRLYQLMLFT DATA SEQUENCE LPGTPVFSYG DEIGLDAAAL PGQPMEAPVM LWDESSFPDI PGAVSANMTV DATA SEQUENCE KGQSEDPGSL LSLFRRLSDQ RSKERSLLHG DFHAFSAGPG LFSYIRHWDQ DATA SEQUENCE NERFLVVLNF GDVGLSAGLQ ASDLPASASL PAKADLLLST QPGREEGSPL DATA SEQUENCE ELERLKLEPH EGLLLRFPYA A 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 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 109 G C 0.000 174.885 174.900 -0.025 0.000 0.946 109 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 110 S N 0.673 116.344 115.700 -0.048 0.000 2.525 110 S HA 0.383 4.852 4.470 -0.002 0.000 0.278 110 S C 0.299 174.980 174.600 0.136 0.000 1.234 110 S CA -0.530 57.652 58.200 -0.030 0.000 1.058 110 S CB 2.007 65.055 63.200 -0.254 0.000 0.983 110 S HN 0.689 nan 8.310 nan 0.000 0.495 111 E N 2.711 122.995 120.200 0.139 0.000 2.376 111 E HA 0.139 4.488 4.350 -0.002 0.000 0.266 111 E C -0.673 176.093 176.600 0.276 0.000 1.009 111 E CA -0.252 56.245 56.400 0.162 0.000 0.902 111 E CB 0.364 30.122 29.700 0.096 0.000 0.972 111 E HN 0.455 nan 8.360 nan 0.000 0.439 112 L N 5.765 127.107 121.223 0.197 0.000 2.436 112 L HA 0.331 4.670 4.340 -0.002 0.000 0.265 112 L C -1.739 175.065 176.870 -0.110 0.000 1.168 112 L CA -1.988 52.884 54.840 0.053 0.000 0.815 112 L CB 0.059 42.087 42.059 -0.051 0.000 1.109 112 L HN 0.571 nan 8.230 nan 0.000 0.462 113 P HA 0.184 nan 4.420 nan 0.000 0.274 113 P C -1.006 176.132 177.300 -0.270 0.000 1.246 113 P CA -0.607 62.331 63.100 -0.270 0.000 0.795 113 P CB 0.594 32.081 31.700 -0.355 0.000 1.006 114 A N 2.013 124.702 122.820 -0.219 0.000 2.438 114 A HA 0.077 4.396 4.320 -0.002 0.000 0.280 114 A C 0.354 177.715 177.584 -0.372 0.000 1.160 114 A CA -0.271 51.621 52.037 -0.241 0.000 0.821 114 A CB -0.619 18.262 19.000 -0.198 0.000 1.101 114 A HN 0.397 nan 8.150 nan 0.000 0.515 115 Q N 2.872 122.463 119.800 -0.348 0.000 2.276 115 Q HA 0.054 4.393 4.340 -0.002 0.000 0.267 115 Q C -0.138 175.517 176.000 -0.576 0.000 1.135 115 Q CA 0.447 55.996 55.803 -0.423 0.000 0.910 115 Q CB 0.522 29.109 28.738 -0.252 0.000 1.271 115 Q HN 0.534 nan 8.270 nan 0.000 0.417 116 K N 2.675 122.416 120.400 -1.099 0.000 2.185 116 K HA 0.062 4.381 4.320 -0.002 0.000 0.271 116 K C 1.500 177.493 176.600 -1.013 0.000 1.013 116 K CA -0.338 55.132 56.287 -1.361 0.000 0.943 116 K CB 1.034 31.937 32.500 -2.662 0.000 0.998 116 K HN 0.686 nan 8.250 nan 0.000 0.468 117 W N 2.045 123.047 121.300 -0.496 0.000 2.364 117 W HA -0.189 4.471 4.660 -0.000 0.000 0.281 117 W C 1.033 177.539 176.519 -0.020 0.000 1.219 117 W CA 0.705 57.960 57.345 -0.150 0.000 1.220 117 W CB -0.822 28.653 29.460 0.026 0.000 1.127 117 W HN 0.799 nan 8.180 nan 0.000 0.556 118 W N 0.656 121.553 121.300 -0.671 0.000 3.180 118 W HA 0.220 4.878 4.660 -0.002 0.000 0.254 118 W C 1.594 178.082 176.519 -0.052 0.000 1.318 118 W CA 0.712 57.787 57.345 -0.451 0.000 1.608 118 W CB -1.640 27.278 29.460 -0.904 0.000 1.124 118 W HN -0.063 nan 8.180 nan 0.000 0.694 119 H N 0.516 119.164 119.070 -0.702 0.000 2.535 119 H HA -0.015 4.540 4.556 -0.002 0.000 0.273 119 H C 1.522 176.803 175.328 -0.079 0.000 0.983 119 H CA 1.293 56.973 56.048 -0.613 0.000 1.238 119 H CB 0.234 29.309 29.762 -1.145 0.000 1.412 119 H HN 0.244 nan 8.280 nan 0.000 0.562 120 T N -2.085 112.531 114.554 0.103 0.000 3.145 120 T HA 0.429 4.778 4.350 -0.002 0.000 0.255 120 T C 0.805 175.624 174.700 0.197 0.000 1.039 120 T CA 0.123 62.303 62.100 0.134 0.000 0.928 120 T CB 0.764 69.684 68.868 0.086 0.000 1.029 120 T HN 0.376 nan 8.240 nan 0.000 0.554 121 G N 0.320 109.279 108.800 0.266 0.000 2.348 121 G HA2 0.580 4.539 3.960 -0.002 0.000 0.296 121 G HA3 0.580 4.539 3.960 -0.002 0.000 0.296 121 G C -1.474 173.633 174.900 0.344 0.000 1.258 121 G CA -0.377 44.902 45.100 0.298 0.000 0.868 121 G HN 0.531 nan 8.290 nan 0.000 0.488 122 A N -0.935 122.113 122.820 0.380 0.000 2.269 122 A HA 0.886 5.205 4.320 -0.002 0.000 0.319 122 A C -0.435 177.394 177.584 0.408 0.000 1.110 122 A CA -0.487 51.785 52.037 0.392 0.000 0.847 122 A CB 0.807 20.122 19.000 0.524 0.000 1.161 122 A HN 0.807 nan 8.150 nan 0.000 0.497 123 L N 0.145 121.594 121.223 0.376 0.000 2.334 123 L HA 0.436 4.775 4.340 -0.002 0.000 0.273 123 L C -1.290 175.828 176.870 0.414 0.000 1.013 123 L CA -0.515 54.543 54.840 0.363 0.000 0.816 123 L CB 1.750 43.966 42.059 0.261 0.000 1.278 123 L HN 0.778 nan 8.230 nan 0.000 0.431 124 Y N 2.798 123.231 120.300 0.221 0.000 2.376 124 Y HA 0.380 4.929 4.550 -0.001 0.000 0.326 124 Y C -0.246 175.721 175.900 0.113 0.000 0.970 124 Y CA -0.698 57.521 58.100 0.199 0.000 1.248 124 Y CB 0.858 39.417 38.460 0.165 0.000 1.117 124 Y HN 0.442 nan 8.280 nan 0.000 0.476 125 R N 6.570 127.034 120.500 -0.060 0.000 2.298 125 R HA 0.435 4.774 4.340 -0.002 0.000 0.310 125 R C -1.049 175.208 176.300 -0.072 0.000 1.068 125 R CA -0.185 55.887 56.100 -0.047 0.000 0.957 125 R CB 0.773 31.049 30.300 -0.040 0.000 1.003 125 R HN 0.650 nan 8.270 nan 0.000 0.454 126 I N 2.052 122.607 120.570 -0.025 0.000 2.405 126 I HA 0.183 4.352 4.170 -0.002 0.000 0.280 126 I C 1.086 177.200 176.117 -0.006 0.000 1.027 126 I CA -0.136 61.154 61.300 -0.017 0.000 1.161 126 I CB 1.981 39.828 38.000 -0.256 0.000 1.300 126 I HN 0.837 nan 8.210 nan 0.000 0.463 127 G N 3.676 112.540 108.800 0.106 0.000 2.838 127 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.210 127 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.210 127 G C 0.331 175.253 174.900 0.036 0.000 1.153 127 G CA 0.258 45.377 45.100 0.032 0.000 0.778 127 G HN 0.563 nan 8.290 nan 0.000 0.539 128 D N 0.031 120.499 120.400 0.114 0.000 2.323 128 D HA 0.211 4.849 4.640 -0.002 0.000 0.242 128 D C 1.362 177.710 176.300 0.080 0.000 1.347 128 D CA -0.386 53.685 54.000 0.118 0.000 0.988 128 D CB 1.172 42.096 40.800 0.205 0.000 1.314 128 D HN -0.044 nan 8.370 nan 0.000 0.564 129 L N 2.027 123.288 121.223 0.064 0.000 2.013 129 L HA -0.214 4.125 4.340 -0.002 0.000 0.212 129 L C 2.602 179.555 176.870 0.138 0.000 1.073 129 L CA 1.418 56.325 54.840 0.112 0.000 0.753 129 L CB -0.192 41.944 42.059 0.128 0.000 0.890 129 L HN 0.483 nan 8.230 nan 0.000 0.432 130 Q N -0.233 119.630 119.800 0.104 0.000 2.096 130 Q HA -0.239 4.100 4.340 -0.002 0.000 0.204 130 Q C 2.195 178.160 176.000 -0.059 0.000 0.982 130 Q CA 1.914 57.706 55.803 -0.019 0.000 0.850 130 Q CB -0.057 28.611 28.738 -0.117 0.000 0.901 130 Q HN 0.552 nan 8.270 nan 0.000 0.422 131 A N -0.289 122.545 122.820 0.023 0.000 2.021 131 A HA -0.077 4.242 4.320 -0.002 0.000 0.216 131 A C 1.700 179.366 177.584 0.137 0.000 1.163 131 A CA 0.558 52.685 52.037 0.150 0.000 0.676 131 A CB -0.602 18.560 19.000 0.270 0.000 0.818 131 A HN 0.585 nan 8.150 nan 0.000 0.453 132 F N 1.487 121.335 119.950 -0.170 0.000 2.113 132 F HA -0.167 4.359 4.527 -0.002 0.000 0.297 132 F C 2.439 178.311 175.800 0.120 0.000 1.103 132 F CA 2.081 59.872 58.000 -0.348 0.000 1.248 132 F CB -0.202 38.436 39.000 -0.602 0.000 0.999 132 F HN 0.449 nan 8.300 nan 0.000 0.475 133 Q N 0.002 119.801 119.800 -0.002 0.000 2.384 133 Q HA 0.369 4.707 4.340 -0.002 0.000 0.207 133 Q C 0.452 176.469 176.000 0.029 0.000 0.904 133 Q CA 0.516 56.285 55.803 -0.057 0.000 0.933 133 Q CB 0.559 29.289 28.738 -0.014 0.000 1.077 133 Q HN 0.385 nan 8.270 nan 0.000 0.522 134 G N 0.837 109.694 108.800 0.095 0.000 2.697 134 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.684 134 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.684 134 G C -1.220 173.754 174.900 0.123 0.000 1.274 134 G CA -0.750 44.437 45.100 0.145 0.000 0.806 134 G HN 0.379 nan 8.290 nan 0.000 0.644 135 H N 1.691 120.798 119.070 0.063 0.000 3.901 135 H HA 0.318 4.873 4.556 -0.002 0.000 0.233 135 H C 1.300 176.643 175.328 0.024 0.000 1.479 135 H CA 1.801 57.877 56.048 0.047 0.000 1.555 135 H CB 0.078 29.866 29.762 0.042 0.000 1.802 135 H HN 1.000 nan 8.280 nan 0.000 0.666 136 G N 0.504 109.344 108.800 0.067 0.000 3.394 136 G HA2 0.102 4.061 3.960 -0.002 0.000 0.132 136 G HA3 0.102 4.061 3.960 -0.002 0.000 0.132 136 G C 1.151 176.058 174.900 0.013 0.000 1.220 136 G CA 0.266 45.388 45.100 0.037 0.000 1.421 136 G HN 0.435 nan 8.290 nan 0.000 0.711 137 A N 0.406 123.229 122.820 0.005 0.000 1.845 137 A HA 0.368 4.687 4.320 -0.002 0.000 0.215 137 A C 2.359 179.954 177.584 0.018 0.000 1.195 137 A CA 2.405 54.445 52.037 0.004 0.000 0.616 137 A CB -1.445 17.550 19.000 -0.009 0.000 0.832 137 A HN 2.335 nan 8.150 nan 0.000 0.443 138 G N 0.283 109.098 108.800 0.024 0.000 2.441 138 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.298 138 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.298 138 G C -0.145 174.810 174.900 0.093 0.000 0.949 138 G CA 0.989 46.117 45.100 0.047 0.000 1.072 138 G HN 1.253 nan 8.290 nan 0.000 0.512 139 N N -2.000 116.758 118.700 0.097 0.000 2.831 139 N HA 0.592 5.331 4.740 -0.002 0.000 0.276 139 N C 0.951 176.534 175.510 0.122 0.000 1.416 139 N CA -1.015 52.111 53.050 0.127 0.000 0.799 139 N CB 0.502 39.042 38.487 0.089 0.000 1.554 139 N HN -0.086 nan 8.380 nan 0.000 0.541 140 L N -0.595 120.710 121.223 0.138 0.000 2.093 140 L HA -0.001 4.338 4.340 -0.002 0.000 0.208 140 L C 2.297 179.210 176.870 0.071 0.000 1.085 140 L CA 1.814 56.723 54.840 0.115 0.000 0.755 140 L CB -0.623 41.539 42.059 0.171 0.000 0.904 140 L HN 0.821 nan 8.230 nan 0.000 0.435 141 A N 0.103 122.963 122.820 0.067 0.000 2.015 141 A HA -0.064 4.255 4.320 -0.002 0.000 0.219 141 A C 2.325 179.921 177.584 0.021 0.000 1.163 141 A CA 1.516 53.576 52.037 0.038 0.000 0.646 141 A CB -0.960 18.062 19.000 0.037 0.000 0.806 141 A HN 0.436 nan 8.150 nan 0.000 0.448 142 G N -1.017 107.799 108.800 0.028 0.000 2.623 142 G HA2 0.097 4.056 3.960 -0.002 0.000 0.214 142 G HA3 0.097 4.056 3.960 -0.002 0.000 0.214 142 G C 1.274 176.185 174.900 0.018 0.000 1.138 142 G CA 0.737 45.841 45.100 0.008 0.000 0.794 142 G HN 0.405 nan 8.290 nan 0.000 0.535 143 L N 0.210 121.466 121.223 0.056 0.000 2.291 143 L HA 0.255 4.594 4.340 -0.002 0.000 0.214 143 L C 2.553 179.459 176.870 0.061 0.000 1.120 143 L CA 1.237 56.136 54.840 0.099 0.000 0.799 143 L CB -0.175 41.942 42.059 0.098 0.000 0.925 143 L HN 0.063 nan 8.230 nan 0.000 0.446 144 K N -0.780 119.630 120.400 0.015 0.000 2.103 144 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 144 K C 1.948 178.543 176.600 -0.007 0.000 1.048 144 K CA 1.207 57.491 56.287 -0.005 0.000 0.930 144 K CB -0.592 31.897 32.500 -0.019 0.000 0.716 144 K HN 0.511 nan 8.250 nan 0.000 0.444 145 G N 0.762 109.546 108.800 -0.027 0.000 2.470 145 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.220 145 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.220 145 G C 1.336 176.199 174.900 -0.063 0.000 1.121 145 G CA 0.372 45.434 45.100 -0.063 0.000 0.766 145 G HN 0.114 nan 8.290 nan 0.000 0.553 146 R N -0.123 120.375 120.500 -0.005 0.000 2.334 146 R HA 0.328 4.667 4.340 -0.002 0.000 0.216 146 R C 2.086 178.499 176.300 0.189 0.000 0.905 146 R CA -0.222 55.932 56.100 0.090 0.000 1.064 146 R CB -0.409 30.029 30.300 0.230 0.000 1.046 146 R HN 0.378 nan 8.270 nan 0.000 0.508 147 L N 0.462 121.742 121.223 0.094 0.000 2.141 147 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 147 L C 1.269 178.170 176.870 0.052 0.000 1.094 147 L CA 1.210 56.085 54.840 0.059 0.000 0.763 147 L CB -0.236 41.829 42.059 0.010 0.000 0.908 147 L HN 0.008 nan 8.230 nan 0.000 0.437 148 D N -0.901 119.534 120.400 0.058 0.000 2.178 148 D HA -0.224 4.415 4.640 -0.002 0.000 0.202 148 D C 1.838 178.195 176.300 0.096 0.000 0.974 148 D CA 1.063 55.096 54.000 0.055 0.000 0.841 148 D CB -0.171 40.654 40.800 0.042 0.000 0.953 148 D HN 0.305 nan 8.370 nan 0.000 0.478 149 Y N 1.424 121.747 120.300 0.038 0.000 2.145 149 Y HA -0.133 4.415 4.550 -0.003 0.000 0.286 149 Y C 2.040 177.971 175.900 0.051 0.000 1.145 149 Y CA 1.282 59.433 58.100 0.085 0.000 1.148 149 Y CB -0.457 38.119 38.460 0.194 0.000 0.981 149 Y HN -0.100 nan 8.280 nan 0.000 0.507 150 L N -0.781 120.392 121.223 -0.083 0.000 2.083 150 L HA -0.228 4.111 4.340 -0.002 0.000 0.209 150 L C 2.799 179.560 176.870 -0.181 0.000 1.083 150 L CA 1.654 56.335 54.840 -0.264 0.000 0.752 150 L CB -0.849 41.116 42.059 -0.157 0.000 0.899 150 L HN 0.225 nan 8.230 nan 0.000 0.433 151 S N -0.445 115.204 115.700 -0.086 0.000 2.419 151 S HA -0.167 4.302 4.470 -0.002 0.000 0.233 151 S C 2.222 176.790 174.600 -0.053 0.000 1.016 151 S CA 1.402 59.574 58.200 -0.046 0.000 0.974 151 S CB -0.188 63.002 63.200 -0.017 0.000 0.786 151 S HN 0.614 nan 8.310 nan 0.000 0.492 152 S N 0.855 116.498 115.700 -0.096 0.000 2.453 152 S HA 0.107 4.576 4.470 -0.002 0.000 0.231 152 S C 1.523 176.068 174.600 -0.092 0.000 1.005 152 S CA 0.600 58.751 58.200 -0.082 0.000 0.949 152 S CB -0.527 62.633 63.200 -0.066 0.000 0.774 152 S HN 0.588 nan 8.310 nan 0.000 0.510 153 L N 0.266 121.400 121.223 -0.148 0.000 2.592 153 L HA 0.325 4.664 4.340 -0.002 0.000 0.227 153 L C 0.570 177.506 176.870 0.110 0.000 1.127 153 L CA -0.125 54.721 54.840 0.009 0.000 0.884 153 L CB -0.528 41.504 42.059 -0.046 0.000 1.065 153 L HN 0.175 nan 8.230 nan 0.000 0.457 154 K N 0.986 121.414 120.400 0.045 0.000 3.077 154 K HA -0.150 4.169 4.320 -0.002 0.000 0.264 154 K C -0.100 176.588 176.600 0.148 0.000 1.008 154 K CA 0.476 56.809 56.287 0.077 0.000 0.740 154 K CB -1.790 30.748 32.500 0.064 0.000 1.273 154 K HN 0.341 nan 8.250 nan 0.000 0.477 155 V N -1.608 118.391 119.914 0.141 0.000 2.583 155 V HA 0.227 4.346 4.120 -0.002 0.000 0.287 155 V C 1.295 177.493 176.094 0.173 0.000 1.051 155 V CA -0.495 61.931 62.300 0.210 0.000 1.010 155 V CB 1.701 33.650 31.823 0.210 0.000 0.988 155 V HN 0.089 nan 8.190 nan 0.000 0.478 156 K N 2.938 123.491 120.400 0.255 0.000 2.356 156 K HA 0.356 4.675 4.320 -0.002 0.000 0.195 156 K C 0.674 177.397 176.600 0.205 0.000 1.037 156 K CA 0.975 57.416 56.287 0.257 0.000 1.014 156 K CB 0.921 33.662 32.500 0.401 0.000 0.815 156 K HN 1.053 nan 8.250 nan 0.000 0.507 157 G N 1.478 110.436 108.800 0.263 0.000 2.733 157 G HA2 0.435 4.394 3.960 -0.002 0.000 0.297 157 G HA3 0.435 4.394 3.960 -0.002 0.000 0.297 157 G C -1.626 173.390 174.900 0.194 0.000 1.452 157 G CA -0.914 44.263 45.100 0.128 0.000 0.940 157 G HN 0.061 nan 8.290 nan 0.000 0.547 158 L N 0.081 121.357 121.223 0.088 0.000 2.317 158 L HA 0.904 5.242 4.340 -0.002 0.000 0.281 158 L C -0.285 176.626 176.870 0.068 0.000 1.024 158 L CA -1.209 53.704 54.840 0.123 0.000 0.810 158 L CB 1.851 43.955 42.059 0.075 0.000 1.240 158 L HN 0.278 nan 8.230 nan 0.000 0.427 159 V N 4.149 124.110 119.914 0.079 0.000 2.465 159 V HA 0.562 4.681 4.120 -0.002 0.000 0.279 159 V C -0.089 175.985 176.094 -0.033 0.000 1.045 159 V CA -0.301 62.009 62.300 0.016 0.000 0.938 159 V CB 1.268 33.105 31.823 0.024 0.000 0.986 159 V HN 0.749 nan 8.190 nan 0.000 0.467 160 L N 4.014 125.189 121.223 -0.079 0.000 2.422 160 L HA 0.995 5.334 4.340 -0.002 0.000 0.264 160 L C 0.172 176.927 176.870 -0.191 0.000 0.984 160 L CA 1.099 55.864 54.840 -0.124 0.000 0.819 160 L CB 1.795 43.788 42.059 -0.109 0.000 1.330 160 L HN 1.030 nan 8.230 nan 0.000 0.410 161 G N 3.439 112.081 108.800 -0.264 0.000 2.587 161 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.212 161 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.212 161 G C -2.983 171.677 174.900 -0.400 0.000 1.327 161 G CA -0.540 44.312 45.100 -0.414 0.000 0.898 161 G HN 0.596 nan 8.290 nan 0.000 0.551 162 P HA 0.463 nan 4.420 nan 0.000 0.271 162 P C 0.857 177.604 177.300 -0.923 0.000 1.218 162 P CA 0.265 62.894 63.100 -0.786 0.000 0.780 162 P CB 0.343 31.265 31.700 -1.295 0.000 0.901 163 I N -1.933 118.230 120.570 -0.678 0.000 4.225 163 I HA 0.227 4.396 4.170 -0.002 0.000 0.327 163 I C 0.792 176.874 176.117 -0.057 0.000 1.422 163 I CA -0.481 60.467 61.300 -0.588 0.000 1.150 163 I CB -0.320 37.333 38.000 -0.577 0.000 1.192 163 I HN 0.293 nan 8.210 nan 0.000 0.440 164 H N 1.325 120.410 119.070 0.025 0.000 2.509 164 H HA 0.458 5.013 4.556 -0.002 0.000 0.360 164 H C -0.832 174.671 175.328 0.291 0.000 1.398 164 H CA -0.788 55.363 56.048 0.172 0.000 1.429 164 H CB 0.551 30.399 29.762 0.143 0.000 1.611 164 H HN 0.056 nan 8.280 nan 0.000 0.606 165 K N 1.344 121.964 120.400 0.365 0.000 2.338 165 K HA 0.074 4.393 4.320 -0.002 0.000 0.290 165 K C -0.065 176.708 176.600 0.288 0.000 1.069 165 K CA -0.068 56.366 56.287 0.245 0.000 0.941 165 K CB 0.193 32.793 32.500 0.166 0.000 1.023 165 K HN 0.530 nan 8.250 nan 0.000 0.477 166 N N 3.154 121.934 118.700 0.133 0.000 2.346 166 N HA 0.066 4.805 4.740 -0.002 0.000 0.289 166 N C -1.402 174.080 175.510 -0.048 0.000 1.027 166 N CA -0.470 52.608 53.050 0.047 0.000 0.864 166 N CB 1.397 39.759 38.487 -0.209 0.000 1.370 166 N HN 0.474 nan 8.380 nan 0.000 0.481 167 Q N 3.207 123.022 119.800 0.025 0.000 2.347 167 Q HA 0.109 4.448 4.340 -0.002 0.000 0.262 167 Q C -0.651 175.362 176.000 0.021 0.000 0.980 167 Q CA -0.664 55.140 55.803 0.002 0.000 0.867 167 Q CB 1.000 29.751 28.738 0.021 0.000 1.242 167 Q HN 0.515 nan 8.270 nan 0.000 0.453 168 K N 4.093 124.470 120.400 -0.039 0.000 2.434 168 K HA -0.233 4.086 4.320 -0.002 0.000 0.266 168 K C -0.605 176.025 176.600 0.050 0.000 1.096 168 K CA 1.059 57.323 56.287 -0.037 0.000 1.182 168 K CB 0.092 32.560 32.500 -0.053 0.000 0.813 168 K HN 0.697 nan 8.250 nan 0.000 0.490 169 D N 1.386 121.854 120.400 0.113 0.000 2.978 169 D HA -0.209 4.430 4.640 -0.002 0.000 0.205 169 D C -0.633 175.838 176.300 0.284 0.000 1.093 169 D CA 1.520 55.661 54.000 0.235 0.000 1.006 169 D CB -0.762 40.104 40.800 0.110 0.000 1.116 169 D HN 0.724 nan 8.370 nan 0.000 0.419 170 D N 0.376 120.917 120.400 0.235 0.000 2.373 170 D HA 0.275 4.913 4.640 -0.002 0.000 0.227 170 D C 1.446 177.715 176.300 -0.052 0.000 1.091 170 D CA -0.377 53.666 54.000 0.071 0.000 0.840 170 D CB 1.523 42.347 40.800 0.039 0.000 1.060 170 D HN -0.135 nan 8.370 nan 0.000 0.502 171 V N 4.119 123.840 119.914 -0.321 0.000 2.323 171 V HA -0.171 3.948 4.120 -0.002 0.000 0.244 171 V C 2.547 178.462 176.094 -0.298 0.000 1.041 171 V CA 1.804 63.714 62.300 -0.652 0.000 1.025 171 V CB -0.785 30.653 31.823 -0.641 0.000 0.656 171 V HN 0.652 nan 8.190 nan 0.000 0.451 172 A N -0.644 122.072 122.820 -0.173 0.000 1.883 172 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 172 A C 2.207 179.753 177.584 -0.064 0.000 1.186 172 A CA 1.797 53.773 52.037 -0.102 0.000 0.624 172 A CB -0.537 18.421 19.000 -0.071 0.000 0.822 172 A HN 0.504 nan 8.150 nan 0.000 0.444 173 Q N -0.067 119.709 119.800 -0.039 0.000 2.297 173 Q HA -0.038 4.301 4.340 -0.002 0.000 0.204 173 Q C 0.073 176.088 176.000 0.026 0.000 0.962 173 Q CA 0.801 56.602 55.803 -0.004 0.000 0.879 173 Q CB -0.445 28.298 28.738 0.008 0.000 0.947 173 Q HN 0.574 nan 8.270 nan 0.000 0.462 174 T N 2.042 116.618 114.554 0.038 0.000 2.779 174 T HA 0.107 4.456 4.350 -0.002 0.000 0.296 174 T C -0.289 174.451 174.700 0.067 0.000 0.938 174 T CA -0.178 61.990 62.100 0.115 0.000 1.119 174 T CB 0.646 69.651 68.868 0.227 0.000 0.891 174 T HN -0.027 nan 8.240 nan 0.000 0.526 175 D N 3.164 123.625 120.400 0.102 0.000 2.469 175 D HA 0.236 4.875 4.640 -0.002 0.000 0.251 175 D C 0.796 177.140 176.300 0.074 0.000 1.173 175 D CA -0.686 53.341 54.000 0.045 0.000 0.882 175 D CB 0.862 41.676 40.800 0.023 0.000 1.129 175 D HN 0.340 nan 8.370 nan 0.000 0.549 176 L N 3.023 124.226 121.223 -0.032 0.000 2.478 176 L HA 0.060 4.399 4.340 -0.002 0.000 0.223 176 L C 1.756 178.712 176.870 0.144 0.000 1.140 176 L CA 0.463 55.254 54.840 -0.082 0.000 0.842 176 L CB -0.044 41.890 42.059 -0.208 0.000 0.953 176 L HN 0.435 nan 8.230 nan 0.000 0.452 177 L N -1.079 120.142 121.223 -0.002 0.000 2.567 177 L HA 0.113 4.452 4.340 -0.002 0.000 0.225 177 L C 0.542 177.377 176.870 -0.058 0.000 1.119 177 L CA 0.262 54.983 54.840 -0.197 0.000 0.871 177 L CB -0.074 41.646 42.059 -0.566 0.000 1.036 177 L HN 0.299 nan 8.230 nan 0.000 0.459 178 Q N 0.560 120.428 119.800 0.113 0.000 2.353 178 Q HA 0.507 4.846 4.340 -0.002 0.000 0.268 178 Q C -0.775 175.375 176.000 0.250 0.000 1.045 178 Q CA -0.568 55.324 55.803 0.147 0.000 0.811 178 Q CB 3.225 32.003 28.738 0.067 0.000 1.305 178 Q HN 0.125 nan 8.270 nan 0.000 0.447 179 I N 1.513 122.232 120.570 0.248 0.000 2.474 179 I HA 0.023 4.192 4.170 -0.002 0.000 0.287 179 I C 0.510 176.749 176.117 0.203 0.000 1.048 179 I CA -0.125 61.312 61.300 0.229 0.000 1.383 179 I CB 0.511 38.625 38.000 0.190 0.000 1.412 179 I HN 0.486 nan 8.210 nan 0.000 0.531 180 D N 8.038 128.591 120.400 0.254 0.000 2.417 180 D HA 0.049 4.688 4.640 -0.002 0.000 0.250 180 D C -1.627 174.730 176.300 0.094 0.000 1.166 180 D CA -1.263 52.843 54.000 0.177 0.000 0.881 180 D CB 1.643 42.574 40.800 0.219 0.000 1.164 180 D HN 0.250 nan 8.370 nan 0.000 0.467 181 P HA -0.134 nan 4.420 nan 0.000 0.218 181 P C 0.986 178.247 177.300 -0.065 0.000 1.146 181 P CA 0.728 63.830 63.100 0.002 0.000 0.813 181 P CB 0.284 31.979 31.700 -0.008 0.000 0.778 182 N N -1.193 117.381 118.700 -0.210 0.000 2.149 182 N HA -0.113 4.626 4.740 -0.002 0.000 0.188 182 N C 1.396 176.706 175.510 -0.333 0.000 1.019 182 N CA 1.227 54.059 53.050 -0.364 0.000 0.857 182 N CB -0.594 37.509 38.487 -0.641 0.000 0.997 182 N HN 0.302 nan 8.380 nan 0.000 0.426 183 F N -0.147 119.819 119.950 0.027 0.000 2.619 183 F HA 0.272 4.797 4.527 -0.003 0.000 0.293 183 F C 1.706 177.534 175.800 0.047 0.000 1.119 183 F CA 0.192 58.210 58.000 0.029 0.000 1.445 183 F CB 0.431 39.443 39.000 0.019 0.000 1.119 183 F HN 0.037 nan 8.300 nan 0.000 0.573 184 G N -0.087 108.828 108.800 0.191 0.000 2.302 184 G HA2 0.241 4.199 3.960 -0.002 0.000 0.264 184 G HA3 0.241 4.199 3.960 -0.002 0.000 0.264 184 G C -1.231 173.757 174.900 0.146 0.000 1.335 184 G CA -0.430 44.761 45.100 0.152 0.000 0.982 184 G HN 0.291 nan 8.290 nan 0.000 0.473 185 S N -1.039 114.750 115.700 0.148 0.000 2.715 185 S HA 0.725 5.194 4.470 -0.002 0.000 0.307 185 S C 0.906 175.622 174.600 0.194 0.000 1.119 185 S CA 0.098 58.385 58.200 0.145 0.000 0.937 185 S CB 2.244 65.510 63.200 0.110 0.000 1.150 185 S HN 0.688 nan 8.310 nan 0.000 0.521 186 K N 0.384 120.897 120.400 0.188 0.000 2.217 186 K HA 0.005 4.324 4.320 -0.002 0.000 0.202 186 K C 1.460 178.209 176.600 0.248 0.000 1.051 186 K CA 1.359 57.791 56.287 0.242 0.000 0.952 186 K CB -0.495 32.123 32.500 0.197 0.000 0.736 186 K HN 0.708 nan 8.250 nan 0.000 0.453 187 E N 0.682 120.984 120.200 0.171 0.000 2.107 187 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 187 E C 1.631 178.310 176.600 0.132 0.000 0.982 187 E CA 1.055 57.534 56.400 0.133 0.000 0.809 187 E CB -0.066 29.688 29.700 0.091 0.000 0.756 187 E HN 0.234 nan 8.360 nan 0.000 0.459 188 D N 0.154 120.641 120.400 0.145 0.000 2.092 188 D HA -0.176 4.463 4.640 -0.002 0.000 0.193 188 D C 1.741 178.132 176.300 0.151 0.000 0.994 188 D CA 0.829 54.906 54.000 0.129 0.000 0.828 188 D CB -0.458 40.422 40.800 0.135 0.000 0.963 188 D HN 0.110 nan 8.370 nan 0.000 0.450 189 F N 2.189 122.181 119.950 0.069 0.000 2.063 189 F HA -0.253 4.273 4.527 -0.002 0.000 0.298 189 F C 1.903 177.733 175.800 0.049 0.000 1.109 189 F CA 1.709 59.745 58.000 0.060 0.000 1.212 189 F CB -0.158 38.910 39.000 0.112 0.000 0.973 189 F HN -0.167 nan 8.300 nan 0.000 0.480 190 D N -0.634 119.875 120.400 0.181 0.000 2.133 190 D HA -0.220 4.419 4.640 -0.002 0.000 0.195 190 D C 2.502 178.777 176.300 -0.041 0.000 0.997 190 D CA 1.704 55.740 54.000 0.060 0.000 0.840 190 D CB -0.814 40.051 40.800 0.107 0.000 0.947 190 D HN 0.332 nan 8.370 nan 0.000 0.452 191 S N -0.361 115.330 115.700 -0.016 0.000 2.402 191 S HA -0.108 4.361 4.470 -0.002 0.000 0.229 191 S C 1.820 176.372 174.600 -0.080 0.000 1.021 191 S CA 0.317 58.497 58.200 -0.034 0.000 0.974 191 S CB -0.182 63.016 63.200 -0.004 0.000 0.800 191 S HN 0.141 nan 8.310 nan 0.000 0.484 192 L N 1.458 122.603 121.223 -0.130 0.000 2.056 192 L HA 0.127 4.466 4.340 -0.002 0.000 0.207 192 L C 2.067 178.801 176.870 -0.226 0.000 1.078 192 L CA 1.690 56.423 54.840 -0.178 0.000 0.749 192 L CB -0.607 41.310 42.059 -0.237 0.000 0.901 192 L HN 0.365 nan 8.230 nan 0.000 0.433 193 L N -0.986 120.051 121.223 -0.309 0.000 2.093 193 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 193 L C 2.639 179.412 176.870 -0.163 0.000 1.085 193 L CA 1.396 56.071 54.840 -0.275 0.000 0.755 193 L CB -0.504 41.371 42.059 -0.307 0.000 0.904 193 L HN 0.466 nan 8.230 nan 0.000 0.435 194 Q N -0.187 119.541 119.800 -0.119 0.000 2.050 194 Q HA -0.203 4.136 4.340 -0.002 0.000 0.202 194 Q C 2.292 178.246 176.000 -0.076 0.000 0.980 194 Q CA 2.176 57.932 55.803 -0.078 0.000 0.840 194 Q CB 0.088 28.795 28.738 -0.052 0.000 0.898 194 Q HN 0.420 nan 8.270 nan 0.000 0.424 195 S N 0.422 116.075 115.700 -0.079 0.000 2.383 195 S HA -0.116 4.352 4.470 -0.002 0.000 0.227 195 S C 1.960 176.513 174.600 -0.078 0.000 1.026 195 S CA 0.861 59.021 58.200 -0.067 0.000 0.981 195 S CB -0.319 62.846 63.200 -0.059 0.000 0.818 195 S HN 0.558 nan 8.310 nan 0.000 0.472 196 A N 2.067 124.823 122.820 -0.106 0.000 1.877 196 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 196 A C 2.087 179.600 177.584 -0.118 0.000 1.186 196 A CA 1.434 53.400 52.037 -0.119 0.000 0.620 196 A CB -0.421 18.481 19.000 -0.163 0.000 0.822 196 A HN 0.409 nan 8.150 nan 0.000 0.443 197 K N -0.556 119.773 120.400 -0.118 0.000 2.057 197 K HA -0.141 4.178 4.320 -0.002 0.000 0.206 197 K C 2.180 178.733 176.600 -0.078 0.000 1.050 197 K CA 1.559 57.782 56.287 -0.108 0.000 0.935 197 K CB -0.174 32.269 32.500 -0.095 0.000 0.715 197 K HN 0.465 nan 8.250 nan 0.000 0.439 198 K N 1.543 121.905 120.400 -0.064 0.000 2.209 198 K HA -0.130 4.189 4.320 -0.002 0.000 0.204 198 K C 1.148 177.723 176.600 -0.042 0.000 1.048 198 K CA 1.333 57.593 56.287 -0.046 0.000 0.940 198 K CB 0.194 32.671 32.500 -0.039 0.000 0.729 198 K HN -0.009 nan 8.250 nan 0.000 0.451 199 K N -0.061 120.309 120.400 -0.049 0.000 2.387 199 K HA 0.129 4.448 4.320 -0.002 0.000 0.198 199 K C -0.261 176.313 176.600 -0.044 0.000 1.022 199 K CA 0.249 56.512 56.287 -0.040 0.000 1.128 199 K CB 0.724 33.202 32.500 -0.037 0.000 0.853 199 K HN -0.018 nan 8.250 nan 0.000 0.523 200 S N 1.182 116.846 115.700 -0.060 0.000 3.749 200 S HA -0.123 4.346 4.470 -0.002 0.000 0.348 200 S C -0.129 174.420 174.600 -0.084 0.000 1.045 200 S CA 0.511 58.671 58.200 -0.068 0.000 1.051 200 S CB -1.202 61.977 63.200 -0.035 0.000 0.898 200 S HN 0.295 nan 8.310 nan 0.000 0.472 201 I N 1.331 121.831 120.570 -0.116 0.000 2.474 201 I HA 0.484 4.653 4.170 -0.002 0.000 0.294 201 I C 0.716 176.684 176.117 -0.249 0.000 1.005 201 I CA -0.556 60.662 61.300 -0.137 0.000 1.113 201 I CB 1.446 39.388 38.000 -0.096 0.000 1.289 201 I HN 0.080 nan 8.210 nan 0.000 0.436 202 R N 4.019 124.293 120.500 -0.375 0.000 2.536 202 R HA 0.707 5.046 4.340 -0.002 0.000 0.279 202 R C -0.859 175.222 176.300 -0.366 0.000 1.001 202 R CA -0.821 54.923 56.100 -0.593 0.000 1.027 202 R CB 2.199 31.630 30.300 -1.450 0.000 1.096 202 R HN 0.330 nan 8.270 nan 0.000 0.502 203 V N 3.763 123.486 119.914 -0.318 0.000 2.495 203 V HA 0.506 4.625 4.120 -0.002 0.000 0.298 203 V C 0.149 176.136 176.094 -0.179 0.000 1.031 203 V CA -0.727 61.449 62.300 -0.207 0.000 0.871 203 V CB 1.954 33.642 31.823 -0.225 0.000 0.988 203 V HN 0.567 nan 8.190 nan 0.000 0.432 204 I N 4.808 125.309 120.570 -0.115 0.000 2.433 204 I HA 0.432 4.601 4.170 -0.002 0.000 0.292 204 I C -0.869 175.167 176.117 -0.136 0.000 1.001 204 I CA -0.723 60.499 61.300 -0.130 0.000 1.119 204 I CB 1.994 39.979 38.000 -0.025 0.000 1.289 204 I HN 0.429 nan 8.210 nan 0.000 0.438 205 L N 6.538 127.650 121.223 -0.185 0.000 2.272 205 L HA 0.385 4.724 4.340 -0.002 0.000 0.289 205 L C -0.174 176.677 176.870 -0.033 0.000 1.032 205 L CA -0.012 54.744 54.840 -0.140 0.000 0.810 205 L CB 0.920 42.849 42.059 -0.218 0.000 1.205 205 L HN 0.462 nan 8.230 nan 0.000 0.422 206 D N 5.077 125.421 120.400 -0.094 0.000 2.339 206 D HA 0.085 4.724 4.640 -0.002 0.000 0.256 206 D C 0.300 176.548 176.300 -0.088 0.000 1.214 206 D CA 0.153 54.107 54.000 -0.076 0.000 0.877 206 D CB 0.890 41.613 40.800 -0.129 0.000 1.111 206 D HN 0.652 nan 8.370 nan 0.000 0.478 207 L N 3.408 124.598 121.223 -0.054 0.000 2.791 207 L HA 0.092 4.431 4.340 -0.002 0.000 0.239 207 L C 0.627 177.404 176.870 -0.155 0.000 1.203 207 L CA -0.150 54.621 54.840 -0.114 0.000 1.002 207 L CB 0.234 42.171 42.059 -0.203 0.000 1.295 207 L HN 0.260 nan 8.230 nan 0.000 0.504 208 T N 1.980 116.448 114.554 -0.144 0.000 2.758 208 T HA 0.003 4.352 4.350 -0.002 0.000 0.281 208 T C -1.546 173.051 174.700 -0.172 0.000 0.963 208 T CA -0.802 61.113 62.100 -0.308 0.000 1.201 208 T CB 0.659 69.378 68.868 -0.249 0.000 0.906 208 T HN 0.073 nan 8.240 nan 0.000 0.528 209 P HA -0.046 nan 4.420 nan 0.000 0.212 209 P C 0.813 178.129 177.300 0.026 0.000 1.180 209 P CA 0.742 63.810 63.100 -0.054 0.000 0.902 209 P CB 0.123 31.788 31.700 -0.058 0.000 0.778 210 N N -0.407 117.988 118.700 -0.507 0.000 3.303 210 N HA -0.008 4.730 4.740 -0.002 0.000 0.304 210 N C 0.558 175.836 175.510 -0.388 0.000 1.302 210 N CA -0.408 52.236 53.050 -0.677 0.000 1.213 210 N CB -1.030 36.593 38.487 -1.441 0.000 1.481 210 N HN 0.184 nan 8.380 nan 0.000 0.546 211 Y N -0.835 119.309 120.300 -0.259 0.000 2.516 211 Y HA 0.214 4.763 4.550 -0.002 0.000 0.291 211 Y C 1.410 177.222 175.900 -0.146 0.000 1.131 211 Y CA 0.442 58.418 58.100 -0.208 0.000 1.281 211 Y CB 0.047 38.399 38.460 -0.181 0.000 1.013 211 Y HN 0.083 nan 8.280 nan 0.000 0.554 212 R N 1.040 121.208 120.500 -0.552 0.000 2.297 212 R HA 0.215 4.553 4.340 -0.002 0.000 0.197 212 R C 1.057 177.233 176.300 -0.207 0.000 0.943 212 R CA 0.454 56.335 56.100 -0.366 0.000 1.038 212 R CB 0.233 30.270 30.300 -0.440 0.000 0.957 212 R HN 0.466 nan 8.270 nan 0.000 0.484 213 G N 0.062 108.733 108.800 -0.216 0.000 2.642 213 G HA2 0.130 4.089 3.960 -0.002 0.000 0.291 213 G HA3 0.130 4.089 3.960 -0.002 0.000 0.291 213 G C -0.016 174.812 174.900 -0.120 0.000 1.345 213 G CA -0.417 44.592 45.100 -0.153 0.000 1.043 213 G HN 0.027 nan 8.290 nan 0.000 0.528 214 E N -1.043 119.106 120.200 -0.085 0.000 2.431 214 E HA 0.032 4.381 4.350 -0.002 0.000 0.200 214 E C 0.136 176.710 176.600 -0.044 0.000 0.995 214 E CA -0.244 56.126 56.400 -0.051 0.000 0.915 214 E CB 0.413 30.099 29.700 -0.023 0.000 0.930 214 E HN 0.289 nan 8.360 nan 0.000 0.496 215 N N 0.327 118.989 118.700 -0.062 0.000 2.437 215 N HA 0.097 4.836 4.740 -0.002 0.000 0.259 215 N C 0.002 175.402 175.510 -0.184 0.000 0.983 215 N CA 0.047 53.069 53.050 -0.046 0.000 0.937 215 N CB 1.443 39.940 38.487 0.017 0.000 1.122 215 N HN -0.200 nan 8.380 nan 0.000 0.499 216 S N 2.362 117.932 115.700 -0.216 0.000 2.489 216 S HA -0.008 4.461 4.470 -0.002 0.000 0.228 216 S C 0.433 174.562 174.600 -0.784 0.000 0.995 216 S CA 0.582 58.474 58.200 -0.513 0.000 0.934 216 S CB -0.036 62.842 63.200 -0.537 0.000 0.771 216 S HN 0.690 nan 8.310 nan 0.000 0.522 217 W N 0.942 122.164 121.300 -0.130 0.000 2.862 217 W HA 0.567 5.226 4.660 -0.002 0.000 0.426 217 W C -0.385 176.195 176.519 0.102 0.000 0.950 217 W CA -0.956 56.377 57.345 -0.019 0.000 2.150 217 W CB -0.713 28.775 29.460 0.047 0.000 1.161 217 W HN -0.045 nan 8.180 nan 0.000 0.696 218 F N -0.900 119.122 119.950 0.120 0.000 2.170 218 F HA -0.417 4.109 4.527 -0.002 0.000 0.315 218 F C 1.622 177.480 175.800 0.097 0.000 0.130 218 F CA 1.276 59.325 58.000 0.081 0.000 0.904 218 F CB -1.256 37.783 39.000 0.066 0.000 4.095 218 F HN -0.130 nan 8.300 nan 0.000 0.165 219 S N -1.325 114.556 115.700 0.302 0.000 2.620 219 S HA 0.121 4.590 4.470 -0.002 0.000 0.234 219 S C 0.672 175.359 174.600 0.146 0.000 1.064 219 S CA 0.674 58.981 58.200 0.178 0.000 0.920 219 S CB -0.076 63.203 63.200 0.130 0.000 0.826 219 S HN 0.899 nan 8.310 nan 0.000 0.557 220 T N 0.484 115.114 114.554 0.126 0.000 2.810 220 T HA 0.387 4.736 4.350 -0.002 0.000 0.277 220 T C -0.231 174.507 174.700 0.064 0.000 0.973 220 T CA -0.587 61.556 62.100 0.072 0.000 0.949 220 T CB -0.017 68.870 68.868 0.033 0.000 1.075 220 T HN 0.353 nan 8.240 nan 0.000 0.537 221 Q N 0.211 120.033 119.800 0.037 0.000 3.985 221 Q HA -0.117 4.221 4.340 -0.002 0.000 0.392 221 Q C 1.129 177.159 176.000 0.051 0.000 1.089 221 Q CA 0.124 55.950 55.803 0.037 0.000 1.233 221 Q CB -0.064 28.683 28.738 0.015 0.000 1.159 221 Q HN 0.615 nan 8.270 nan 0.000 0.517 222 V N 3.386 123.345 119.914 0.075 0.000 2.515 222 V HA -0.238 3.881 4.120 -0.002 0.000 0.250 222 V C 1.252 177.364 176.094 0.029 0.000 1.058 222 V CA 2.256 64.599 62.300 0.072 0.000 1.064 222 V CB 0.025 31.900 31.823 0.086 0.000 0.675 222 V HN 0.737 nan 8.190 nan 0.000 0.461 223 D N -0.233 120.208 120.400 0.069 0.000 2.117 223 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 223 D C 2.234 178.560 176.300 0.043 0.000 0.987 223 D CA 1.981 56.031 54.000 0.083 0.000 0.829 223 D CB -0.457 40.400 40.800 0.094 0.000 0.961 223 D HN 0.452 nan 8.370 nan 0.000 0.460 224 T N 0.365 114.929 114.554 0.018 0.000 2.881 224 T HA -0.076 4.273 4.350 -0.002 0.000 0.270 224 T C 2.160 176.848 174.700 -0.021 0.000 1.068 224 T CA 0.590 62.681 62.100 -0.013 0.000 1.131 224 T CB -0.067 68.773 68.868 -0.047 0.000 0.871 224 T HN -0.007 nan 8.240 nan 0.000 0.479 225 V N 1.452 121.370 119.914 0.008 0.000 2.302 225 V HA -0.010 4.108 4.120 -0.002 0.000 0.243 225 V C 2.896 179.037 176.094 0.079 0.000 1.036 225 V CA 1.453 63.798 62.300 0.074 0.000 1.020 225 V CB -1.170 30.793 31.823 0.233 0.000 0.657 225 V HN 0.480 nan 8.190 nan 0.000 0.453 226 A N 0.076 122.899 122.820 0.004 0.000 2.019 226 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 226 A C 2.336 180.013 177.584 0.155 0.000 1.164 226 A CA 2.302 54.350 52.037 0.018 0.000 0.644 226 A CB -0.869 17.819 19.000 -0.520 0.000 0.805 226 A HN 0.523 nan 8.150 nan 0.000 0.449 227 T N 0.036 114.649 114.554 0.097 0.000 2.821 227 T HA -0.101 4.248 4.350 -0.002 0.000 0.267 227 T C 1.846 176.573 174.700 0.045 0.000 1.046 227 T CA 1.574 63.732 62.100 0.095 0.000 1.139 227 T CB -0.155 68.750 68.868 0.061 0.000 0.871 227 T HN 0.567 nan 8.240 nan 0.000 0.454 228 K N 0.736 121.141 120.400 0.008 0.000 2.103 228 K HA -0.054 4.265 4.320 -0.002 0.000 0.207 228 K C 2.290 178.840 176.600 -0.083 0.000 1.048 228 K CA 0.945 57.207 56.287 -0.040 0.000 0.930 228 K CB -0.434 32.039 32.500 -0.045 0.000 0.716 228 K HN 0.161 nan 8.250 nan 0.000 0.444 229 V N 1.932 121.786 119.914 -0.100 0.000 2.343 229 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 229 V C 2.009 177.933 176.094 -0.283 0.000 1.051 229 V CA 1.720 63.838 62.300 -0.304 0.000 1.036 229 V CB -0.451 31.013 31.823 -0.598 0.000 0.654 229 V HN 0.305 nan 8.190 nan 0.000 0.451 230 K N 0.164 120.533 120.400 -0.051 0.000 2.044 230 K HA -0.237 4.081 4.320 -0.002 0.000 0.210 230 K C 1.850 178.438 176.600 -0.019 0.000 1.049 230 K CA 1.987 58.301 56.287 0.046 0.000 0.927 230 K CB -0.395 32.202 32.500 0.162 0.000 0.713 230 K HN 0.487 nan 8.250 nan 0.000 0.443 231 D N 0.280 120.660 120.400 -0.033 0.000 2.224 231 D HA -0.062 4.577 4.640 -0.002 0.000 0.205 231 D C 1.802 178.069 176.300 -0.056 0.000 0.965 231 D CA 1.005 54.982 54.000 -0.038 0.000 0.852 231 D CB -0.133 40.630 40.800 -0.062 0.000 0.947 231 D HN 0.226 nan 8.370 nan 0.000 0.494 232 A N 0.971 123.733 122.820 -0.097 0.000 1.873 232 A HA -0.092 4.227 4.320 -0.002 0.000 0.215 232 A C 2.349 179.919 177.584 -0.022 0.000 1.186 232 A CA 0.751 52.766 52.037 -0.037 0.000 0.616 232 A CB -0.820 18.139 19.000 -0.067 0.000 0.823 232 A HN 0.153 nan 8.150 nan 0.000 0.442 233 L N -0.556 120.496 121.223 -0.285 0.000 1.971 233 L HA -0.298 4.041 4.340 -0.002 0.000 0.215 233 L C 2.667 179.519 176.870 -0.030 0.000 1.072 233 L CA 2.170 56.724 54.840 -0.476 0.000 0.758 233 L CB -0.794 41.001 42.059 -0.439 0.000 0.889 233 L HN 0.474 nan 8.230 nan 0.000 0.433 234 E N -0.655 119.559 120.200 0.023 0.000 2.085 234 E HA -0.269 4.080 4.350 -0.002 0.000 0.194 234 E C 1.976 178.639 176.600 0.104 0.000 0.994 234 E CA 1.616 58.072 56.400 0.094 0.000 0.801 234 E CB -0.244 29.526 29.700 0.116 0.000 0.743 234 E HN 0.337 nan 8.360 nan 0.000 0.453 235 F N 0.037 119.935 119.950 -0.087 0.000 2.051 235 F HA -0.196 4.330 4.527 -0.002 0.000 0.296 235 F C 1.689 177.388 175.800 -0.170 0.000 1.122 235 F CA 1.638 59.516 58.000 -0.203 0.000 1.201 235 F CB -0.588 38.160 39.000 -0.419 0.000 0.978 235 F HN 0.046 nan 8.300 nan 0.000 0.472 236 W N 0.381 121.692 121.300 0.018 0.000 2.425 236 W HA -0.100 4.558 4.660 -0.003 0.000 0.277 236 W C 2.273 178.748 176.519 -0.072 0.000 1.231 236 W CA 0.667 57.996 57.345 -0.026 0.000 1.248 236 W CB -0.492 29.128 29.460 0.267 0.000 1.117 236 W HN 0.061 nan 8.180 nan 0.000 0.568 237 L N -0.108 121.167 121.223 0.087 0.000 2.017 237 L HA -0.260 4.079 4.340 -0.002 0.000 0.208 237 L C 2.471 179.127 176.870 -0.357 0.000 1.073 237 L CA 1.439 56.035 54.840 -0.406 0.000 0.745 237 L CB -0.988 40.462 42.059 -1.014 0.000 0.894 237 L HN 0.027 nan 8.230 nan 0.000 0.432 238 Q N -0.375 119.338 119.800 -0.145 0.000 2.170 238 Q HA -0.195 4.144 4.340 -0.002 0.000 0.203 238 Q C 2.385 178.373 176.000 -0.021 0.000 0.976 238 Q CA 1.531 57.379 55.803 0.075 0.000 0.858 238 Q CB -0.263 28.504 28.738 0.049 0.000 0.907 238 Q HN 0.570 nan 8.270 nan 0.000 0.433 239 A N 0.053 122.783 122.820 -0.150 0.000 1.898 239 A HA 0.079 4.398 4.320 -0.002 0.000 0.216 239 A C 1.622 179.239 177.584 0.055 0.000 1.181 239 A CA 1.524 53.519 52.037 -0.070 0.000 0.620 239 A CB -0.266 18.700 19.000 -0.057 0.000 0.819 239 A HN 0.487 nan 8.150 nan 0.000 0.442 240 G N -1.518 107.319 108.800 0.060 0.000 2.215 240 G HA2 0.169 4.128 3.960 -0.002 0.000 0.187 240 G HA3 0.169 4.128 3.960 -0.002 0.000 0.187 240 G C 0.146 175.034 174.900 -0.021 0.000 1.039 240 G CA 0.080 45.198 45.100 0.031 0.000 0.771 240 G HN 1.513 nan 8.290 nan 0.000 0.507 241 V N -2.005 117.896 119.914 -0.021 0.000 3.051 241 V HA 0.577 4.696 4.120 -0.002 0.000 0.306 241 V C 0.740 176.698 176.094 -0.227 0.000 1.083 241 V CA 0.474 62.689 62.300 -0.142 0.000 1.104 241 V CB 1.421 33.120 31.823 -0.207 0.000 1.027 241 V HN 0.076 nan 8.190 nan 0.000 0.483 242 D N 1.978 122.231 120.400 -0.245 0.000 2.369 242 D HA 0.393 5.032 4.640 -0.002 0.000 0.211 242 D C 0.660 176.905 176.300 -0.091 0.000 1.077 242 D CA 1.269 55.182 54.000 -0.144 0.000 0.842 242 D CB 1.095 41.747 40.800 -0.247 0.000 0.947 242 D HN 1.062 nan 8.370 nan 0.000 0.509 243 G N -0.033 108.530 108.800 -0.395 0.000 2.313 243 G HA2 0.398 4.357 3.960 -0.002 0.000 0.296 243 G HA3 0.398 4.357 3.960 -0.002 0.000 0.296 243 G C -1.902 172.513 174.900 -0.808 0.000 1.356 243 G CA -0.961 43.873 45.100 -0.443 0.000 0.833 243 G HN -0.006 nan 8.290 nan 0.000 0.552 244 F N -0.360 119.576 119.950 -0.025 0.000 2.599 244 F HA 0.758 5.284 4.527 -0.002 0.000 0.311 244 F C 0.138 175.914 175.800 -0.040 0.000 1.076 244 F CA -0.769 57.202 58.000 -0.049 0.000 0.937 244 F CB 2.760 41.724 39.000 -0.060 0.000 1.282 244 F HN 0.577 nan 8.300 nan 0.000 0.460 245 Q N 1.755 121.643 119.800 0.145 0.000 2.377 245 Q HA 0.795 5.134 4.340 -0.002 0.000 0.271 245 Q C -1.851 174.203 176.000 0.089 0.000 1.077 245 Q CA -0.978 54.877 55.803 0.087 0.000 0.820 245 Q CB 2.618 31.376 28.738 0.033 0.000 1.347 245 Q HN 0.649 nan 8.270 nan 0.000 0.444 246 V N 0.419 120.412 119.914 0.132 0.000 2.577 246 V HA 0.682 4.801 4.120 -0.002 0.000 0.303 246 V C -0.809 175.426 176.094 0.235 0.000 1.042 246 V CA -0.966 61.455 62.300 0.201 0.000 0.872 246 V CB 1.595 33.651 31.823 0.389 0.000 0.998 246 V HN 0.807 nan 8.190 nan 0.000 0.423 247 R N 1.697 122.307 120.500 0.182 0.000 2.758 247 R HA 0.569 4.908 4.340 -0.002 0.000 0.265 247 R C -0.586 175.883 176.300 0.283 0.000 1.016 247 R CA -0.613 55.586 56.100 0.165 0.000 1.040 247 R CB 0.773 31.109 30.300 0.059 0.000 1.152 247 R HN 0.896 nan 8.270 nan 0.000 0.503 248 D N 1.542 122.082 120.400 0.233 0.000 2.723 248 D HA -0.143 4.496 4.640 -0.002 0.000 0.236 248 D C 1.058 177.609 176.300 0.419 0.000 1.138 248 D CA 0.719 54.882 54.000 0.271 0.000 0.676 248 D CB -0.636 40.289 40.800 0.210 0.000 1.069 248 D HN 0.541 nan 8.370 nan 0.000 0.430 249 I N -1.123 119.630 120.570 0.305 0.000 3.001 249 I HA -0.135 4.034 4.170 -0.002 0.000 0.268 249 I C 1.894 178.030 176.117 0.031 0.000 1.267 249 I CA 1.348 62.733 61.300 0.141 0.000 1.472 249 I CB -0.408 37.637 38.000 0.076 0.000 1.089 249 I HN 0.082 nan 8.210 nan 0.000 0.468 250 E N 1.783 122.032 120.200 0.082 0.000 2.268 250 E HA -0.231 4.117 4.350 -0.002 0.000 0.195 250 E C 0.901 177.536 176.600 0.058 0.000 0.995 250 E CA 0.963 57.395 56.400 0.052 0.000 0.836 250 E CB -0.775 28.961 29.700 0.061 0.000 0.763 250 E HN 0.567 nan 8.360 nan 0.000 0.491 251 N N 0.591 119.361 118.700 0.116 0.000 2.398 251 N HA 0.034 4.773 4.740 -0.002 0.000 0.188 251 N C 0.023 175.582 175.510 0.081 0.000 1.122 251 N CA -0.000 53.136 53.050 0.145 0.000 0.866 251 N CB 0.290 38.928 38.487 0.252 0.000 0.970 251 N HN 0.171 nan 8.380 nan 0.000 0.462 252 L N 2.255 123.397 121.223 -0.134 0.000 2.260 252 L HA 0.189 4.528 4.340 -0.002 0.000 0.289 252 L C -0.019 176.771 176.870 -0.133 0.000 1.057 252 L CA -0.819 53.815 54.840 -0.343 0.000 0.811 252 L CB 0.534 42.008 42.059 -0.974 0.000 1.184 252 L HN -0.015 nan 8.230 nan 0.000 0.429 253 K N 3.250 123.633 120.400 -0.028 0.000 2.322 253 K HA 0.303 4.622 4.320 -0.002 0.000 0.283 253 K C -0.279 176.368 176.600 0.079 0.000 1.042 253 K CA 0.071 56.373 56.287 0.024 0.000 0.958 253 K CB 0.419 32.948 32.500 0.049 0.000 0.984 253 K HN 0.610 nan 8.250 nan 0.000 0.473 254 D N 1.547 121.952 120.400 0.008 0.000 2.775 254 D HA -0.219 4.420 4.640 -0.002 0.000 0.235 254 D C 0.797 177.053 176.300 -0.072 0.000 1.120 254 D CA 1.033 54.989 54.000 -0.072 0.000 0.708 254 D CB -1.415 39.293 40.800 -0.153 0.000 1.084 254 D HN 0.699 nan 8.370 nan 0.000 0.434 255 A N 0.480 123.264 122.820 -0.060 0.000 1.892 255 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 255 A C 2.366 179.861 177.584 -0.148 0.000 1.188 255 A CA 2.851 54.832 52.037 -0.094 0.000 0.631 255 A CB -0.625 18.311 19.000 -0.106 0.000 0.822 255 A HN 0.604 nan 8.150 nan 0.000 0.447 256 S N -0.462 115.145 115.700 -0.155 0.000 2.383 256 S HA -0.160 4.309 4.470 -0.002 0.000 0.229 256 S C 2.037 176.491 174.600 -0.243 0.000 1.030 256 S CA 1.797 59.897 58.200 -0.167 0.000 1.002 256 S CB -0.763 62.354 63.200 -0.138 0.000 0.829 256 S HN 0.461 nan 8.310 nan 0.000 0.467 257 S N 1.324 116.815 115.700 -0.349 0.000 2.368 257 S HA 0.134 4.603 4.470 -0.002 0.000 0.224 257 S C 1.454 175.694 174.600 -0.599 0.000 1.029 257 S CA 1.277 59.191 58.200 -0.477 0.000 0.988 257 S CB -0.588 62.240 63.200 -0.620 0.000 0.838 257 S HN 0.630 nan 8.310 nan 0.000 0.462 258 F N 1.450 121.065 119.950 -0.558 0.000 2.234 258 F HA 0.037 4.563 4.527 -0.002 0.000 0.299 258 F C 2.000 177.021 175.800 -1.299 0.000 1.087 258 F CA 0.518 57.871 58.000 -1.078 0.000 1.340 258 F CB -0.403 37.844 39.000 -1.255 0.000 1.031 258 F HN 0.108 nan 8.300 nan 0.000 0.500 259 L N -0.244 120.670 121.223 -0.516 0.000 2.046 259 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 259 L C 2.801 179.591 176.870 -0.133 0.000 1.077 259 L CA 1.116 55.840 54.840 -0.193 0.000 0.747 259 L CB -0.983 41.038 42.059 -0.064 0.000 0.896 259 L HN 0.146 nan 8.230 nan 0.000 0.432 260 A N -0.212 122.496 122.820 -0.186 0.000 1.883 260 A HA -0.291 4.027 4.320 -0.002 0.000 0.217 260 A C 2.266 179.791 177.584 -0.098 0.000 1.186 260 A CA 2.096 54.061 52.037 -0.121 0.000 0.624 260 A CB -0.581 18.334 19.000 -0.143 0.000 0.822 260 A HN 0.489 nan 8.150 nan 0.000 0.444 261 E N -1.206 118.873 120.200 -0.202 0.000 2.051 261 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 261 E C 1.792 178.435 176.600 0.071 0.000 0.991 261 E CA 1.392 57.722 56.400 -0.116 0.000 0.799 261 E CB -0.187 29.392 29.700 -0.203 0.000 0.748 261 E HN 0.805 nan 8.360 nan 0.000 0.449 262 W N 0.796 122.136 121.300 0.067 0.000 2.436 262 W HA -0.050 4.609 4.660 -0.001 0.000 0.284 262 W C 2.281 178.841 176.519 0.067 0.000 1.225 262 W CA 0.504 57.884 57.345 0.059 0.000 1.271 262 W CB -1.070 28.420 29.460 0.051 0.000 1.114 262 W HN 0.281 nan 8.180 nan 0.000 0.559 263 Q N 1.419 121.364 119.800 0.242 0.000 2.096 263 Q HA -0.182 4.157 4.340 -0.002 0.000 0.204 263 Q C 1.714 177.800 176.000 0.144 0.000 0.982 263 Q CA 1.939 57.838 55.803 0.160 0.000 0.850 263 Q CB -0.593 28.199 28.738 0.090 0.000 0.901 263 Q HN 0.055 nan 8.270 nan 0.000 0.422 264 N N -0.308 118.467 118.700 0.124 0.000 2.216 264 N HA -0.042 4.696 4.740 -0.002 0.000 0.183 264 N C 1.710 177.309 175.510 0.149 0.000 1.017 264 N CA 1.223 54.341 53.050 0.113 0.000 0.861 264 N CB -0.138 38.394 38.487 0.076 0.000 0.986 264 N HN 0.359 nan 8.380 nan 0.000 0.428 265 I N 0.722 121.401 120.570 0.182 0.000 2.315 265 I HA -0.199 3.970 4.170 -0.002 0.000 0.248 265 I C 1.841 178.100 176.117 0.237 0.000 1.117 265 I CA 1.009 62.432 61.300 0.205 0.000 1.404 265 I CB -0.394 37.734 38.000 0.214 0.000 1.071 265 I HN 0.084 nan 8.210 nan 0.000 0.419 266 T N 0.586 115.282 114.554 0.236 0.000 2.737 266 T HA -0.100 4.249 4.350 -0.002 0.000 0.265 266 T C 1.890 176.736 174.700 0.243 0.000 1.038 266 T CA 0.984 63.236 62.100 0.252 0.000 1.144 266 T CB -0.056 68.957 68.868 0.242 0.000 0.866 266 T HN 0.158 nan 8.240 nan 0.000 0.434 267 K N 1.027 121.545 120.400 0.197 0.000 2.288 267 K HA 0.121 4.440 4.320 -0.002 0.000 0.201 267 K C 2.522 179.230 176.600 0.179 0.000 1.048 267 K CA 0.792 57.186 56.287 0.179 0.000 0.956 267 K CB -0.791 31.791 32.500 0.137 0.000 0.746 267 K HN 0.437 nan 8.250 nan 0.000 0.461 268 G N 0.425 109.336 108.800 0.184 0.000 2.408 268 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 268 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 268 G C 1.467 176.475 174.900 0.181 0.000 1.150 268 G CA 0.140 45.335 45.100 0.159 0.000 0.776 268 G HN 0.218 nan 8.290 nan 0.000 0.542 269 F N 1.026 121.037 119.950 0.102 0.000 2.134 269 F HA 0.204 4.729 4.527 -0.002 0.000 0.299 269 F C 1.217 177.071 175.800 0.089 0.000 1.097 269 F CA 1.527 59.586 58.000 0.099 0.000 1.264 269 F CB 0.253 39.328 39.000 0.126 0.000 1.001 269 F HN 0.186 nan 8.300 nan 0.000 0.479 270 S N -1.607 114.282 115.700 0.315 0.000 2.565 270 S HA 0.224 4.693 4.470 -0.002 0.000 0.274 270 S C 0.020 174.744 174.600 0.207 0.000 1.144 270 S CA -0.618 57.707 58.200 0.207 0.000 0.849 270 S CB 1.063 64.413 63.200 0.250 0.000 1.103 270 S HN 0.083 nan 8.310 nan 0.000 0.455 271 E N 1.040 121.330 120.200 0.150 0.000 2.268 271 E HA 0.022 4.371 4.350 -0.002 0.000 0.195 271 E C -0.104 176.625 176.600 0.215 0.000 0.995 271 E CA 1.018 57.503 56.400 0.142 0.000 0.836 271 E CB 0.013 29.752 29.700 0.065 0.000 0.763 271 E HN 0.551 nan 8.360 nan 0.000 0.491 272 D N 0.672 121.228 120.400 0.260 0.000 2.690 272 D HA 0.068 4.706 4.640 -0.002 0.000 0.236 272 D C -0.323 176.322 176.300 0.575 0.000 1.218 272 D CA 0.134 54.391 54.000 0.429 0.000 0.829 272 D CB 0.194 41.225 40.800 0.384 0.000 1.009 272 D HN -0.129 nan 8.370 nan 0.000 0.482 273 R N 0.822 121.565 120.500 0.404 0.000 2.561 273 R HA 0.480 4.819 4.340 -0.002 0.000 0.297 273 R C -0.786 175.505 176.300 -0.015 0.000 0.969 273 R CA -0.996 55.257 56.100 0.255 0.000 0.879 273 R CB 2.168 32.595 30.300 0.212 0.000 1.178 273 R HN 0.095 nan 8.270 nan 0.000 0.445 274 L N 2.934 124.032 121.223 -0.207 0.000 2.331 274 L HA 0.605 4.944 4.340 -0.002 0.000 0.275 274 L C -1.288 175.445 176.870 -0.228 0.000 1.022 274 L CA -0.888 53.601 54.840 -0.584 0.000 0.812 274 L CB 1.581 42.999 42.059 -1.069 0.000 1.257 274 L HN 0.511 nan 8.230 nan 0.000 0.435 275 L N 5.339 126.447 121.223 -0.192 0.000 2.381 275 L HA 0.648 4.987 4.340 -0.002 0.000 0.274 275 L C -1.346 175.492 176.870 -0.053 0.000 0.988 275 L CA -0.145 54.688 54.840 -0.012 0.000 0.824 275 L CB 1.502 43.623 42.059 0.104 0.000 1.263 275 L HN 0.552 nan 8.230 nan 0.000 0.410 276 I N 5.043 125.610 120.570 -0.005 0.000 2.389 276 I HA 0.700 4.869 4.170 -0.002 0.000 0.288 276 I C 0.113 176.265 176.117 0.059 0.000 0.999 276 I CA -0.538 60.758 61.300 -0.008 0.000 1.129 276 I CB 1.783 39.768 38.000 -0.025 0.000 1.288 276 I HN 0.794 nan 8.210 nan 0.000 0.444 277 A N 4.480 127.335 122.820 0.058 0.000 2.295 277 A HA 0.925 5.244 4.320 -0.002 0.000 0.318 277 A C 0.042 177.667 177.584 0.067 0.000 1.134 277 A CA -0.486 51.608 52.037 0.095 0.000 0.827 277 A CB 1.196 20.249 19.000 0.088 0.000 1.136 277 A HN 0.829 nan 8.150 nan 0.000 0.493 278 G N -0.557 108.301 108.800 0.097 0.000 2.701 278 G HA2 0.546 4.505 3.960 -0.002 0.000 0.300 278 G HA3 0.546 4.505 3.960 -0.002 0.000 0.300 278 G C -0.885 174.072 174.900 0.095 0.000 1.410 278 G CA 0.021 45.165 45.100 0.074 0.000 1.014 278 G HN 0.923 nan 8.290 nan 0.000 0.509 279 T N -0.288 114.307 114.554 0.069 0.000 2.863 279 T HA 0.385 4.734 4.350 -0.002 0.000 0.285 279 T C 0.257 174.997 174.700 0.067 0.000 1.009 279 T CA -0.644 61.501 62.100 0.076 0.000 0.989 279 T CB 1.674 70.577 68.868 0.058 0.000 1.004 279 T HN 0.341 nan 8.240 nan 0.000 0.455 280 N N 2.224 120.970 118.700 0.077 0.000 2.268 280 N HA 0.202 4.941 4.740 -0.002 0.000 0.204 280 N C 0.311 175.860 175.510 0.064 0.000 1.124 280 N CA -0.055 53.038 53.050 0.073 0.000 0.838 280 N CB 0.260 38.794 38.487 0.079 0.000 0.994 280 N HN 0.463 nan 8.380 nan 0.000 0.489 281 S N -1.342 114.393 115.700 0.058 0.000 2.614 281 S HA 0.209 4.678 4.470 -0.002 0.000 0.265 281 S C 1.500 176.129 174.600 0.048 0.000 1.303 281 S CA -0.059 58.172 58.200 0.053 0.000 1.000 281 S CB 0.696 63.926 63.200 0.051 0.000 0.935 281 S HN 0.441 nan 8.310 nan 0.000 0.551 282 S N 2.198 117.924 115.700 0.043 0.000 2.311 282 S HA 0.156 4.625 4.470 -0.002 0.000 0.209 282 S C 0.341 174.967 174.600 0.043 0.000 1.029 282 S CA 0.453 58.670 58.200 0.029 0.000 0.968 282 S CB -0.376 62.836 63.200 0.021 0.000 0.946 282 S HN 0.822 nan 8.310 nan 0.000 0.450 283 D N -1.534 118.902 120.400 0.059 0.000 2.615 283 D HA 0.348 4.987 4.640 -0.002 0.000 0.267 283 D C 0.266 176.628 176.300 0.103 0.000 1.236 283 D CA -0.101 53.958 54.000 0.099 0.000 0.839 283 D CB 1.735 42.548 40.800 0.021 0.000 1.380 283 D HN 0.317 nan 8.370 nan 0.000 0.433 284 L N 0.973 122.283 121.223 0.145 0.000 4.749 284 L HA -0.352 3.987 4.340 -0.002 0.000 0.383 284 L C 1.783 178.689 176.870 0.061 0.000 0.807 284 L CA 2.968 57.866 54.840 0.096 0.000 2.464 284 L CB -0.896 41.198 42.059 0.059 0.000 0.940 284 L HN 0.677 nan 8.230 nan 0.000 0.659 285 Q N -0.817 119.014 119.800 0.052 0.000 2.167 285 Q HA -0.232 4.107 4.340 -0.002 0.000 0.202 285 Q C 1.893 177.908 176.000 0.025 0.000 0.970 285 Q CA 1.907 57.728 55.803 0.031 0.000 0.855 285 Q CB -0.059 28.697 28.738 0.031 0.000 0.911 285 Q HN 0.847 nan 8.270 nan 0.000 0.438 286 Q N -0.568 119.261 119.800 0.050 0.000 2.269 286 Q HA -0.076 4.263 4.340 -0.002 0.000 0.201 286 Q C 1.820 177.804 176.000 -0.027 0.000 0.946 286 Q CA 0.795 56.614 55.803 0.027 0.000 0.877 286 Q CB -0.139 28.641 28.738 0.069 0.000 0.963 286 Q HN 0.448 nan 8.270 nan 0.000 0.472 287 I N 0.628 121.194 120.570 -0.006 0.000 2.439 287 I HA -0.219 3.950 4.170 -0.002 0.000 0.251 287 I C 2.128 178.200 176.117 -0.075 0.000 1.139 287 I CA 0.523 61.778 61.300 -0.074 0.000 1.438 287 I CB -0.089 37.907 38.000 -0.006 0.000 1.085 287 I HN 0.147 nan 8.210 nan 0.000 0.427 288 L N 0.204 121.405 121.223 -0.036 0.000 2.093 288 L HA -0.118 4.220 4.340 -0.002 0.000 0.208 288 L C 2.477 179.315 176.870 -0.054 0.000 1.085 288 L CA 1.648 56.464 54.840 -0.039 0.000 0.755 288 L CB -0.402 41.646 42.059 -0.019 0.000 0.904 288 L HN 0.046 nan 8.230 nan 0.000 0.435 289 S N -0.652 115.018 115.700 -0.051 0.000 2.507 289 S HA -0.018 4.450 4.470 -0.002 0.000 0.235 289 S C 1.472 176.020 174.600 -0.087 0.000 0.988 289 S CA 0.449 58.614 58.200 -0.058 0.000 0.944 289 S CB -0.369 62.808 63.200 -0.038 0.000 0.762 289 S HN 0.335 nan 8.310 nan 0.000 0.526 290 L N 1.603 122.754 121.223 -0.120 0.000 2.747 290 L HA 0.113 4.452 4.340 -0.002 0.000 0.248 290 L C 1.651 178.453 176.870 -0.113 0.000 1.191 290 L CA -0.143 54.608 54.840 -0.148 0.000 1.003 290 L CB -0.374 41.548 42.059 -0.228 0.000 1.235 290 L HN 0.263 nan 8.230 nan 0.000 0.426 291 L N -0.230 120.939 121.223 -0.089 0.000 1.990 291 L HA -0.237 4.102 4.340 -0.002 0.000 0.213 291 L C 2.580 179.402 176.870 -0.079 0.000 1.072 291 L CA 1.891 56.684 54.840 -0.078 0.000 0.755 291 L CB -0.272 41.745 42.059 -0.071 0.000 0.889 291 L HN 0.272 nan 8.230 nan 0.000 0.432 292 E N -0.091 120.060 120.200 -0.081 0.000 2.049 292 E HA -0.184 4.165 4.350 -0.002 0.000 0.198 292 E C 1.477 178.034 176.600 -0.072 0.000 1.007 292 E CA 0.989 57.344 56.400 -0.076 0.000 0.809 292 E CB -0.357 29.302 29.700 -0.069 0.000 0.749 292 E HN 0.602 nan 8.360 nan 0.000 0.450 293 S N -0.609 115.037 115.700 -0.088 0.000 3.368 293 S HA -0.202 4.267 4.470 -0.002 0.000 0.632 293 S C -0.576 173.985 174.600 -0.064 0.000 2.690 293 S CA 0.817 58.961 58.200 -0.093 0.000 3.124 293 S CB -0.960 62.194 63.200 -0.076 0.000 0.317 293 S HN 0.346 nan 8.310 nan 0.000 1.617 294 N N 0.964 119.640 118.700 -0.039 0.000 2.295 294 N HA 0.484 5.223 4.740 -0.002 0.000 0.293 294 N C 0.141 175.669 175.510 0.029 0.000 1.040 294 N CA -0.675 52.377 53.050 0.004 0.000 0.840 294 N CB 1.707 40.212 38.487 0.030 0.000 1.468 294 N HN 0.483 nan 8.380 nan 0.000 0.478 295 K N 0.478 120.903 120.400 0.042 0.000 2.029 295 K HA 0.096 4.415 4.320 -0.002 0.000 0.205 295 K C -0.293 176.371 176.600 0.107 0.000 1.042 295 K CA 1.349 57.673 56.287 0.062 0.000 0.949 295 K CB 0.308 32.841 32.500 0.056 0.000 0.740 295 K HN 0.509 nan 8.250 nan 0.000 0.442 296 D N 0.076 120.548 120.400 0.120 0.000 3.118 296 D HA 0.067 4.706 4.640 -0.002 0.000 0.259 296 D C -1.712 174.636 176.300 0.081 0.000 1.292 296 D CA -0.249 53.860 54.000 0.182 0.000 0.784 296 D CB 0.198 41.213 40.800 0.358 0.000 1.413 296 D HN 0.108 nan 8.370 nan 0.000 0.583 297 L N 2.068 123.320 121.223 0.048 0.000 2.260 297 L HA 0.449 4.788 4.340 -0.002 0.000 0.289 297 L C -0.773 176.093 176.870 -0.006 0.000 1.057 297 L CA -0.264 54.579 54.840 0.005 0.000 0.811 297 L CB 0.677 42.740 42.059 0.008 0.000 1.184 297 L HN 0.143 nan 8.230 nan 0.000 0.429 298 L N 6.066 127.267 121.223 -0.037 0.000 2.281 298 L HA 0.314 4.653 4.340 -0.002 0.000 0.285 298 L C -0.284 176.558 176.870 -0.047 0.000 1.074 298 L CA -0.514 54.302 54.840 -0.041 0.000 0.817 298 L CB 1.326 43.349 42.059 -0.059 0.000 1.168 298 L HN 0.547 nan 8.230 nan 0.000 0.434 299 L N 4.181 125.363 121.223 -0.069 0.000 2.343 299 L HA 0.627 4.966 4.340 -0.002 0.000 0.275 299 L C 0.149 176.987 176.870 -0.055 0.000 1.056 299 L CA 0.271 55.080 54.840 -0.052 0.000 0.804 299 L CB 1.891 43.907 42.059 -0.071 0.000 1.203 299 L HN 0.689 nan 8.230 nan 0.000 0.440 300 T N 0.570 115.106 114.554 -0.030 0.000 2.909 300 T HA 0.892 5.240 4.350 -0.002 0.000 0.299 300 T C -0.579 174.110 174.700 -0.018 0.000 1.073 300 T CA -0.171 61.905 62.100 -0.041 0.000 0.999 300 T CB 1.525 70.372 68.868 -0.036 0.000 1.098 300 T HN 0.936 nan 8.240 nan 0.000 0.477 301 S N 0.226 115.906 115.700 -0.034 0.000 2.655 301 S HA 0.567 5.036 4.470 -0.002 0.000 0.266 301 S C -0.304 174.262 174.600 -0.057 0.000 1.149 301 S CA -0.465 57.726 58.200 -0.014 0.000 0.818 301 S CB 0.747 63.962 63.200 0.026 0.000 1.130 301 S HN 1.358 nan 8.310 nan 0.000 0.476 302 S N 0.328 115.990 115.700 -0.062 0.000 2.704 302 S HA 0.239 4.708 4.470 -0.002 0.000 0.241 302 S C 0.449 174.983 174.600 -0.111 0.000 1.264 302 S CA -0.507 57.582 58.200 -0.186 0.000 1.236 302 S CB -1.011 62.072 63.200 -0.195 0.000 0.928 302 S HN 0.688 nan 8.310 nan 0.000 0.492 303 Y N 1.934 122.125 120.300 -0.182 0.000 2.206 303 Y HA 0.162 4.711 4.550 -0.002 0.000 0.292 303 Y C 1.558 177.372 175.900 -0.143 0.000 1.123 303 Y CA 1.268 59.278 58.100 -0.150 0.000 1.142 303 Y CB -0.035 38.300 38.460 -0.209 0.000 1.006 303 Y HN 0.373 nan 8.280 nan 0.000 0.518 304 L N 0.164 121.318 121.223 -0.114 0.000 2.492 304 L HA 0.031 4.370 4.340 -0.002 0.000 0.223 304 L C 1.105 177.894 176.870 -0.136 0.000 1.132 304 L CA 0.545 55.309 54.840 -0.126 0.000 0.850 304 L CB -0.399 41.682 42.059 0.037 0.000 0.966 304 L HN 0.214 nan 8.230 nan 0.000 0.454 305 S N -1.544 114.001 115.700 -0.258 0.000 4.087 305 S HA 0.199 4.668 4.470 -0.002 0.000 0.213 305 S C 0.022 174.505 174.600 -0.195 0.000 1.415 305 S CA -0.371 57.621 58.200 -0.346 0.000 0.893 305 S CB 0.512 63.158 63.200 -0.923 0.000 1.529 305 S HN 0.338 nan 8.310 nan 0.000 0.457 306 D N 0.728 121.058 120.400 -0.117 0.000 1.698 306 D HA 0.096 4.735 4.640 -0.002 0.000 0.570 306 D C -0.691 175.563 176.300 -0.077 0.000 0.983 306 D CA 0.020 53.970 54.000 -0.083 0.000 1.141 306 D CB 0.274 41.011 40.800 -0.104 0.000 1.773 306 D HN 0.405 nan 8.370 nan 0.000 0.504 307 S N -0.007 115.645 115.700 -0.080 0.000 2.718 307 S HA 0.613 5.081 4.470 -0.002 0.000 0.294 307 S C 0.209 174.785 174.600 -0.040 0.000 1.157 307 S CA -0.229 57.906 58.200 -0.108 0.000 1.121 307 S CB 1.522 64.578 63.200 -0.241 0.000 1.015 307 S HN 0.301 nan 8.310 nan 0.000 0.479 308 G N 0.869 109.690 108.800 0.035 0.000 3.735 308 G HA2 0.111 4.070 3.960 -0.002 0.000 0.283 308 G HA3 0.111 4.070 3.960 -0.002 0.000 0.283 308 G C 0.999 175.992 174.900 0.156 0.000 1.007 308 G CA -0.056 45.129 45.100 0.142 0.000 0.821 308 G HN 0.670 nan 8.290 nan 0.000 0.505 309 S N -0.231 115.494 115.700 0.041 0.000 2.461 309 S HA 0.117 4.586 4.470 -0.002 0.000 0.228 309 S C 0.905 175.545 174.600 0.067 0.000 1.005 309 S CA 0.565 58.805 58.200 0.067 0.000 0.942 309 S CB 0.136 63.335 63.200 -0.002 0.000 0.776 309 S HN 0.128 nan 8.310 nan 0.000 0.514 310 T N -0.214 114.332 114.554 -0.012 0.000 2.903 310 T HA 0.650 4.999 4.350 -0.002 0.000 0.299 310 T C 1.037 175.659 174.700 -0.131 0.000 1.093 310 T CA -0.454 61.644 62.100 -0.003 0.000 1.002 310 T CB 1.631 70.498 68.868 -0.003 0.000 1.127 310 T HN 0.105 nan 8.240 nan 0.000 0.488 311 G N 0.615 109.397 108.800 -0.030 0.000 2.408 311 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.215 311 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.215 311 G C 1.183 175.999 174.900 -0.140 0.000 1.156 311 G CA 0.727 45.778 45.100 -0.082 0.000 0.793 311 G HN 0.888 nan 8.290 nan 0.000 0.535 312 E N -0.398 119.778 120.200 -0.040 0.000 2.160 312 E HA -0.218 4.131 4.350 -0.002 0.000 0.195 312 E C 2.051 178.591 176.600 -0.100 0.000 0.991 312 E CA 1.288 57.666 56.400 -0.038 0.000 0.810 312 E CB -0.589 29.117 29.700 0.010 0.000 0.742 312 E HN 0.515 nan 8.360 nan 0.000 0.466 313 H N 0.578 119.531 119.070 -0.195 0.000 2.372 313 H HA 0.012 4.566 4.556 -0.002 0.000 0.301 313 H C 1.498 176.634 175.328 -0.320 0.000 1.065 313 H CA 1.907 57.829 56.048 -0.210 0.000 1.364 313 H CB 0.171 29.826 29.762 -0.178 0.000 1.406 313 H HN 0.255 nan 8.280 nan 0.000 0.521 314 T N 0.904 115.229 114.554 -0.382 0.000 2.915 314 T HA -0.110 4.239 4.350 -0.002 0.000 0.269 314 T C 1.975 176.174 174.700 -0.835 0.000 1.071 314 T CA 1.223 62.946 62.100 -0.629 0.000 1.132 314 T CB 0.119 68.415 68.868 -0.952 0.000 0.878 314 T HN 0.349 nan 8.240 nan 0.000 0.479 315 K N 1.540 121.445 120.400 -0.826 0.000 2.025 315 K HA -0.114 4.204 4.320 -0.002 0.000 0.207 315 K C 2.492 178.946 176.600 -0.244 0.000 1.049 315 K CA 1.704 57.633 56.287 -0.597 0.000 0.933 315 K CB -0.163 32.239 32.500 -0.163 0.000 0.714 315 K HN 0.437 nan 8.250 nan 0.000 0.438 316 S N 0.330 115.888 115.700 -0.237 0.000 2.489 316 S HA -0.023 4.445 4.470 -0.002 0.000 0.228 316 S C 1.988 176.490 174.600 -0.163 0.000 0.995 316 S CA 0.317 58.421 58.200 -0.160 0.000 0.934 316 S CB -0.256 62.836 63.200 -0.179 0.000 0.771 316 S HN 0.259 nan 8.310 nan 0.000 0.522 317 L N 0.968 122.038 121.223 -0.256 0.000 2.005 317 L HA -0.006 4.333 4.340 -0.002 0.000 0.207 317 L C 2.662 179.608 176.870 0.127 0.000 1.072 317 L CA 0.997 55.755 54.840 -0.137 0.000 0.744 317 L CB -0.507 41.374 42.059 -0.298 0.000 0.895 317 L HN 0.217 nan 8.230 nan 0.000 0.433 318 V N -0.319 119.594 119.914 -0.002 0.000 2.515 318 V HA -0.248 3.871 4.120 -0.002 0.000 0.250 318 V C 2.645 178.816 176.094 0.129 0.000 1.058 318 V CA 2.181 64.533 62.300 0.087 0.000 1.064 318 V CB -0.863 30.851 31.823 -0.182 0.000 0.675 318 V HN 0.692 nan 8.190 nan 0.000 0.461 319 T N -2.615 111.989 114.554 0.083 0.000 2.985 319 T HA -0.167 4.182 4.350 -0.002 0.000 0.266 319 T C 1.735 176.486 174.700 0.085 0.000 1.076 319 T CA 1.027 63.186 62.100 0.099 0.000 1.135 319 T CB -0.180 68.765 68.868 0.128 0.000 0.890 319 T HN 0.490 nan 8.240 nan 0.000 0.480 320 Q N -0.679 119.183 119.800 0.104 0.000 2.187 320 Q HA 0.033 4.372 4.340 -0.002 0.000 0.199 320 Q C 1.889 177.937 176.000 0.080 0.000 0.957 320 Q CA 0.980 56.838 55.803 0.091 0.000 0.857 320 Q CB -0.216 28.590 28.738 0.113 0.000 0.929 320 Q HN 0.682 nan 8.270 nan 0.000 0.453 321 Y N 0.733 121.022 120.300 -0.018 0.000 2.314 321 Y HA -0.116 4.433 4.550 -0.002 0.000 0.293 321 Y C 1.663 177.433 175.900 -0.216 0.000 1.129 321 Y CA 1.031 58.995 58.100 -0.228 0.000 1.201 321 Y CB 0.141 38.406 38.460 -0.324 0.000 0.999 321 Y HN 0.004 nan 8.280 nan 0.000 0.541 322 L N -0.246 120.964 121.223 -0.022 0.000 2.131 322 L HA -0.153 4.186 4.340 -0.002 0.000 0.206 322 L C 1.965 178.759 176.870 -0.126 0.000 1.087 322 L CA 1.010 55.782 54.840 -0.113 0.000 0.767 322 L CB -0.497 41.533 42.059 -0.048 0.000 0.917 322 L HN 0.237 nan 8.230 nan 0.000 0.441 323 N N 0.072 118.730 118.700 -0.070 0.000 2.443 323 N HA -0.120 4.619 4.740 -0.002 0.000 0.184 323 N C 1.641 177.085 175.510 -0.109 0.000 1.037 323 N CA 0.907 53.920 53.050 -0.061 0.000 0.896 323 N CB 0.137 38.612 38.487 -0.019 0.000 0.959 323 N HN 0.303 nan 8.380 nan 0.000 0.442 324 A N 0.600 123.308 122.820 -0.186 0.000 2.081 324 A HA -0.035 4.284 4.320 -0.002 0.000 0.214 324 A C 2.309 179.721 177.584 -0.286 0.000 1.158 324 A CA 1.025 52.919 52.037 -0.239 0.000 0.724 324 A CB -0.415 18.396 19.000 -0.316 0.000 0.826 324 A HN 0.372 nan 8.150 nan 0.000 0.463 325 T N -3.454 110.903 114.554 -0.327 0.000 2.812 325 T HA 0.287 4.636 4.350 -0.002 0.000 0.264 325 T C 1.550 176.151 174.700 -0.165 0.000 1.042 325 T CA 1.309 63.232 62.100 -0.294 0.000 1.140 325 T CB -0.717 67.957 68.868 -0.323 0.000 0.870 325 T HN 1.678 nan 8.240 nan 0.000 0.445 326 G N 2.103 110.830 108.800 -0.122 0.000 2.204 326 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.244 326 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.244 326 G C 0.256 175.133 174.900 -0.038 0.000 1.062 326 G CA 0.172 45.232 45.100 -0.067 0.000 0.798 326 G HN 0.778 nan 8.290 nan 0.000 0.496 327 N N -1.862 116.813 118.700 -0.041 0.000 2.741 327 N HA -0.190 4.548 4.740 -0.002 0.000 0.251 327 N C 0.872 176.393 175.510 0.018 0.000 1.112 327 N CA 1.334 54.381 53.050 -0.004 0.000 0.750 327 N CB -0.243 38.262 38.487 0.031 0.000 1.119 327 N HN 0.716 nan 8.380 nan 0.000 0.561 328 R N 0.288 120.781 120.500 -0.013 0.000 2.500 328 R HA 0.195 4.534 4.340 -0.002 0.000 0.275 328 R C 0.190 176.514 176.300 0.041 0.000 1.051 328 R CA -0.422 55.700 56.100 0.037 0.000 1.088 328 R CB 0.502 30.805 30.300 0.005 0.000 1.063 328 R HN 0.202 nan 8.270 nan 0.000 0.511 329 W N 3.400 124.663 121.300 -0.061 0.000 2.210 329 W HA 0.124 4.783 4.660 -0.002 0.000 0.330 329 W C -0.191 176.262 176.519 -0.110 0.000 1.334 329 W CA -0.122 57.165 57.345 -0.097 0.000 1.227 329 W CB 0.754 30.164 29.460 -0.083 0.000 1.178 329 W HN 0.655 nan 8.180 nan 0.000 0.560 330 C N 3.521 122.457 119.300 -0.607 0.000 3.318 330 C HA 0.811 5.270 4.460 -0.002 0.000 0.329 330 C C 0.120 174.735 174.990 -0.625 0.000 1.449 330 C CA -0.450 58.270 59.018 -0.498 0.000 1.397 330 C CB 1.313 28.709 27.740 -0.573 0.000 1.810 330 C HN 0.745 nan 8.230 nan 0.000 0.449 331 S N -0.834 114.554 115.700 -0.520 0.000 2.664 331 S HA 0.840 5.309 4.470 -0.002 0.000 0.304 331 S C -1.695 172.481 174.600 -0.707 0.000 1.099 331 S CA -0.457 57.482 58.200 -0.435 0.000 1.003 331 S CB 1.006 64.087 63.200 -0.199 0.000 1.092 331 S HN 0.948 nan 8.310 nan 0.000 0.525 332 W N 1.356 122.540 121.300 -0.193 0.000 2.687 332 W HA 0.593 5.251 4.660 -0.002 0.000 0.328 332 W C -0.123 176.229 176.519 -0.278 0.000 1.012 332 W CA -0.374 56.828 57.345 -0.239 0.000 1.262 332 W CB 1.987 31.304 29.460 -0.238 0.000 1.331 332 W HN 1.057 nan 8.180 nan 0.000 0.433 333 S N 1.317 117.000 115.700 -0.028 0.000 2.705 333 S HA 0.534 5.002 4.470 -0.002 0.000 0.280 333 S C -0.413 174.141 174.600 -0.077 0.000 1.174 333 S CA -0.906 57.224 58.200 -0.117 0.000 0.823 333 S CB 1.657 64.770 63.200 -0.144 0.000 1.162 333 S HN 0.311 nan 8.310 nan 0.000 0.487 334 L N 1.115 122.279 121.223 -0.100 0.000 2.556 334 L HA 0.376 4.715 4.340 -0.002 0.000 0.226 334 L C 0.906 177.587 176.870 -0.316 0.000 1.089 334 L CA 0.936 55.656 54.840 -0.199 0.000 0.864 334 L CB -0.534 41.429 42.059 -0.160 0.000 1.067 334 L HN 1.071 nan 8.230 nan 0.000 0.477 335 S N -1.997 113.628 115.700 -0.126 0.000 2.636 335 S HA 0.179 4.648 4.470 -0.002 0.000 0.268 335 S C 0.135 174.732 174.600 -0.006 0.000 1.159 335 S CA -0.388 57.780 58.200 -0.053 0.000 0.815 335 S CB 1.178 64.456 63.200 0.130 0.000 1.130 335 S HN 0.180 nan 8.310 nan 0.000 0.471 336 Q N 0.090 119.905 119.800 0.024 0.000 2.432 336 Q HA 0.536 4.875 4.340 -0.002 0.000 0.205 336 Q C 1.092 177.106 176.000 0.024 0.000 0.945 336 Q CA 0.824 56.641 55.803 0.023 0.000 0.924 336 Q CB 0.049 28.811 28.738 0.040 0.000 1.016 336 Q HN 1.029 nan 8.270 nan 0.000 0.503 337 A N 0.043 122.887 122.820 0.040 0.000 1.626 337 A HA 0.204 4.523 4.320 -0.002 0.000 0.201 337 A C 0.340 177.934 177.584 0.016 0.000 1.920 337 A CA -0.520 51.529 52.037 0.020 0.000 1.499 337 A CB 0.197 19.208 19.000 0.018 0.000 1.498 337 A HN 0.102 nan 8.150 nan 0.000 0.333 338 R N 0.207 120.746 120.500 0.066 0.000 2.827 338 R HA 0.425 4.763 4.340 -0.002 0.000 0.269 338 R C -0.554 175.771 176.300 0.041 0.000 1.048 338 R CA -0.098 56.023 56.100 0.036 0.000 1.173 338 R CB 0.164 30.495 30.300 0.052 0.000 1.070 338 R HN 0.380 nan 8.270 nan 0.000 0.498 339 L N 1.586 122.781 121.223 -0.048 0.000 2.453 339 L HA 0.027 4.366 4.340 -0.002 0.000 0.261 339 L C 1.856 178.765 176.870 0.066 0.000 1.179 339 L CA -0.132 54.688 54.840 -0.033 0.000 0.813 339 L CB 0.371 42.359 42.059 -0.118 0.000 1.110 339 L HN 0.558 nan 8.230 nan 0.000 0.466 340 L N 0.423 121.716 121.223 0.116 0.000 2.127 340 L HA -0.191 4.148 4.340 -0.002 0.000 0.211 340 L C 2.527 179.442 176.870 0.075 0.000 1.089 340 L CA 1.660 56.600 54.840 0.167 0.000 0.757 340 L CB -0.809 41.343 42.059 0.156 0.000 0.899 340 L HN 0.950 nan 8.230 nan 0.000 0.434 341 T N -4.623 109.920 114.554 -0.018 0.000 3.007 341 T HA -0.093 4.256 4.350 -0.002 0.000 0.270 341 T C 1.910 176.520 174.700 -0.151 0.000 1.107 341 T CA 1.163 63.221 62.100 -0.071 0.000 1.118 341 T CB -0.239 68.582 68.868 -0.080 0.000 0.889 341 T HN 0.205 nan 8.240 nan 0.000 0.506 342 S N 1.070 116.603 115.700 -0.280 0.000 2.399 342 S HA 0.076 4.545 4.470 -0.002 0.000 0.231 342 S C 1.253 175.505 174.600 -0.580 0.000 1.022 342 S CA 1.129 59.009 58.200 -0.534 0.000 0.983 342 S CB -0.414 62.246 63.200 -0.900 0.000 0.803 342 S HN 0.697 nan 8.310 nan 0.000 0.480 343 F N 0.356 120.257 119.950 -0.081 0.000 2.553 343 F HA 0.413 4.938 4.527 -0.002 0.000 0.282 343 F C 0.618 176.344 175.800 -0.123 0.000 1.089 343 F CA -0.209 57.733 58.000 -0.096 0.000 1.411 343 F CB 0.056 38.992 39.000 -0.108 0.000 1.125 343 F HN -0.050 nan 8.300 nan 0.000 0.610 344 L N 2.158 123.399 121.223 0.029 0.000 2.334 344 L HA 0.431 4.770 4.340 -0.002 0.000 0.275 344 L C -2.202 174.634 176.870 -0.057 0.000 1.036 344 L CA -2.162 52.636 54.840 -0.070 0.000 0.807 344 L CB 0.988 42.940 42.059 -0.178 0.000 1.231 344 L HN -0.236 nan 8.230 nan 0.000 0.438 345 P HA 0.122 nan 4.420 nan 0.000 0.276 345 P C 0.154 177.422 177.300 -0.053 0.000 1.261 345 P CA -0.436 62.632 63.100 -0.053 0.000 0.800 345 P CB 1.026 32.695 31.700 -0.051 0.000 1.066 346 A N 1.724 124.517 122.820 -0.045 0.000 1.940 346 A HA -0.235 4.084 4.320 -0.002 0.000 0.219 346 A C 1.750 179.315 177.584 -0.032 0.000 1.176 346 A CA 2.006 54.024 52.037 -0.032 0.000 0.631 346 A CB -1.251 17.733 19.000 -0.027 0.000 0.814 346 A HN 0.656 nan 8.150 nan 0.000 0.446 347 Q N -0.379 119.380 119.800 -0.068 0.000 2.322 347 Q HA 0.371 4.709 4.340 -0.002 0.000 0.203 347 Q C 0.877 176.787 176.000 -0.151 0.000 0.923 347 Q CA 0.566 56.311 55.803 -0.096 0.000 0.949 347 Q CB -0.453 28.215 28.738 -0.116 0.000 1.039 347 Q HN 0.595 nan 8.270 nan 0.000 0.496 348 L N -0.690 120.485 121.223 -0.079 0.000 2.766 348 L HA 0.254 4.593 4.340 -0.002 0.000 0.242 348 L C 1.247 178.211 176.870 0.157 0.000 1.136 348 L CA -0.010 54.852 54.840 0.037 0.000 0.933 348 L CB 0.168 42.281 42.059 0.091 0.000 1.241 348 L HN 0.223 nan 8.230 nan 0.000 0.522 349 L N -0.448 120.830 121.223 0.091 0.000 2.141 349 L HA -0.114 4.225 4.340 -0.002 0.000 0.209 349 L C 2.551 179.526 176.870 0.176 0.000 1.094 349 L CA 1.239 56.157 54.840 0.129 0.000 0.763 349 L CB -0.319 41.787 42.059 0.078 0.000 0.908 349 L HN 0.266 nan 8.230 nan 0.000 0.437 350 R N -0.418 120.161 120.500 0.131 0.000 2.073 350 R HA -0.113 4.226 4.340 -0.002 0.000 0.229 350 R C 2.196 178.573 176.300 0.129 0.000 1.120 350 R CA 0.863 57.037 56.100 0.124 0.000 0.967 350 R CB -0.386 29.961 30.300 0.078 0.000 0.862 350 R HN 0.131 nan 8.270 nan 0.000 0.436 351 L N -0.336 120.950 121.223 0.104 0.000 2.017 351 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 351 L C 1.785 178.701 176.870 0.076 0.000 1.073 351 L CA 1.724 56.575 54.840 0.019 0.000 0.745 351 L CB -0.318 41.675 42.059 -0.111 0.000 0.894 351 L HN 0.115 nan 8.230 nan 0.000 0.432 352 Y N -0.802 119.562 120.300 0.107 0.000 2.352 352 Y HA -0.199 4.350 4.550 -0.002 0.000 0.292 352 Y C 2.644 178.667 175.900 0.205 0.000 1.136 352 Y CA 1.261 59.467 58.100 0.177 0.000 1.227 352 Y CB -0.042 38.525 38.460 0.178 0.000 0.991 352 Y HN 0.318 nan 8.280 nan 0.000 0.545 353 Q N -0.640 119.376 119.800 0.360 0.000 2.083 353 Q HA -0.183 4.155 4.340 -0.002 0.000 0.198 353 Q C 2.197 178.422 176.000 0.374 0.000 0.969 353 Q CA 1.307 57.347 55.803 0.395 0.000 0.838 353 Q CB -0.308 28.646 28.738 0.360 0.000 0.900 353 Q HN 0.422 nan 8.270 nan 0.000 0.436 354 L N 0.580 121.949 121.223 0.243 0.000 2.012 354 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 354 L C 2.225 179.210 176.870 0.190 0.000 1.073 354 L CA 1.779 56.728 54.840 0.182 0.000 0.748 354 L CB -0.517 41.592 42.059 0.083 0.000 0.891 354 L HN 0.254 nan 8.230 nan 0.000 0.431 355 M N -1.342 118.354 119.600 0.160 0.000 2.086 355 M HA -0.236 4.243 4.480 -0.002 0.000 0.261 355 M C 2.137 178.468 176.300 0.051 0.000 1.067 355 M CA 1.967 57.355 55.300 0.147 0.000 1.116 355 M CB -0.159 32.501 32.600 0.101 0.000 1.348 355 M HN 0.353 nan 8.290 nan 0.000 0.407 356 L N -1.071 120.188 121.223 0.060 0.000 2.201 356 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 356 L C 1.858 178.686 176.870 -0.070 0.000 1.105 356 L CA 1.037 55.847 54.840 -0.050 0.000 0.775 356 L CB -0.477 41.575 42.059 -0.012 0.000 0.913 356 L HN 0.276 nan 8.230 nan 0.000 0.440 357 F N -0.548 119.455 119.950 0.088 0.000 2.789 357 F HA -0.065 4.461 4.527 -0.002 0.000 0.300 357 F C 2.109 177.916 175.800 0.011 0.000 1.132 357 F CA 0.958 58.988 58.000 0.051 0.000 1.404 357 F CB 0.128 39.124 39.000 -0.007 0.000 1.114 357 F HN 0.110 nan 8.300 nan 0.000 0.584 358 T N -2.970 111.689 114.554 0.175 0.000 3.040 358 T HA 0.325 4.674 4.350 -0.002 0.000 0.266 358 T C 0.333 175.124 174.700 0.152 0.000 1.005 358 T CA -0.084 62.117 62.100 0.167 0.000 0.906 358 T CB -0.284 68.710 68.868 0.210 0.000 1.082 358 T HN -0.099 nan 8.240 nan 0.000 0.531 359 L N 2.847 124.021 121.223 -0.081 0.000 2.375 359 L HA 0.440 4.779 4.340 -0.002 0.000 0.271 359 L C -2.151 174.653 176.870 -0.110 0.000 1.107 359 L CA -2.710 51.927 54.840 -0.339 0.000 0.806 359 L CB 0.915 42.285 42.059 -1.148 0.000 1.146 359 L HN -0.055 nan 8.230 nan 0.000 0.447 360 P HA 0.187 nan 4.420 nan 0.000 0.268 360 P C -0.137 177.061 177.300 -0.169 0.000 1.282 360 P CA 0.363 63.429 63.100 -0.056 0.000 0.880 360 P CB 0.464 32.132 31.700 -0.052 0.000 0.971 361 G N 1.941 110.449 108.800 -0.487 0.000 2.368 361 G HA2 0.065 4.024 3.960 -0.002 0.000 0.302 361 G HA3 0.065 4.024 3.960 -0.002 0.000 0.302 361 G C -1.216 173.498 174.900 -0.310 0.000 1.329 361 G CA -0.793 43.708 45.100 -0.998 0.000 0.935 361 G HN 0.277 nan 8.290 nan 0.000 0.590 362 T N 3.397 117.897 114.554 -0.089 0.000 2.814 362 T HA 0.545 4.894 4.350 -0.002 0.000 0.297 362 T C -2.180 172.569 174.700 0.081 0.000 0.956 362 T CA -0.182 62.073 62.100 0.258 0.000 1.123 362 T CB 1.348 70.510 68.868 0.490 0.000 0.902 362 T HN 0.466 nan 8.240 nan 0.000 0.528 363 P HA 0.447 nan 4.420 nan 0.000 0.290 363 P C -1.195 175.963 177.300 -0.237 0.000 1.276 363 P CA -0.572 62.423 63.100 -0.175 0.000 0.808 363 P CB 1.012 32.503 31.700 -0.347 0.000 0.966 364 V N 3.964 123.634 119.914 -0.406 0.000 2.448 364 V HA 0.502 4.621 4.120 -0.002 0.000 0.295 364 V C -0.232 175.546 176.094 -0.526 0.000 1.025 364 V CA -0.343 61.791 62.300 -0.278 0.000 0.859 364 V CB 0.850 32.601 31.823 -0.121 0.000 0.988 364 V HN 0.384 nan 8.190 nan 0.000 0.431 365 F N 0.782 120.773 119.950 0.067 0.000 2.579 365 F HA 0.654 5.180 4.527 -0.002 0.000 0.324 365 F C 0.737 176.474 175.800 -0.104 0.000 1.058 365 F CA -0.564 57.453 58.000 0.029 0.000 0.944 365 F CB 2.213 41.297 39.000 0.140 0.000 1.245 365 F HN 0.391 nan 8.300 nan 0.000 0.477 366 S N -0.150 115.571 115.700 0.036 0.000 2.672 366 S HA 0.322 4.791 4.470 -0.002 0.000 0.276 366 S C -1.100 173.275 174.600 -0.375 0.000 1.207 366 S CA -0.680 57.409 58.200 -0.186 0.000 1.002 366 S CB 0.615 63.700 63.200 -0.192 0.000 0.998 366 S HN 0.477 nan 8.310 nan 0.000 0.542 367 Y N -0.213 119.790 120.300 -0.495 0.000 2.497 367 Y HA 0.486 5.035 4.550 -0.001 0.000 0.334 367 Y C 1.168 176.993 175.900 -0.126 0.000 1.199 367 Y CA -0.130 57.678 58.100 -0.487 0.000 1.425 367 Y CB -0.362 37.992 38.460 -0.176 0.000 1.291 367 Y HN 0.869 nan 8.280 nan 0.000 0.562 368 G N 2.519 111.375 108.800 0.094 0.000 2.176 368 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.253 368 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.253 368 G C 0.703 175.545 174.900 -0.096 0.000 0.979 368 G CA 0.319 45.412 45.100 -0.013 0.000 0.641 368 G HN 0.660 nan 8.290 nan 0.000 0.530 369 D N 1.047 121.379 120.400 -0.113 0.000 2.219 369 D HA -0.053 4.586 4.640 -0.002 0.000 0.205 369 D C 2.482 178.693 176.300 -0.148 0.000 0.970 369 D CA 1.320 55.279 54.000 -0.068 0.000 0.851 369 D CB -0.086 40.755 40.800 0.067 0.000 0.943 369 D HN 0.762 nan 8.370 nan 0.000 0.488 370 E N 1.336 121.322 120.200 -0.356 0.000 2.153 370 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 370 E C 2.078 178.577 176.600 -0.167 0.000 0.988 370 E CA 0.809 56.891 56.400 -0.529 0.000 0.811 370 E CB -0.573 28.577 29.700 -0.917 0.000 0.746 370 E HN 0.475 nan 8.360 nan 0.000 0.466 371 I N -3.164 117.342 120.570 -0.107 0.000 3.928 371 I HA 0.474 4.642 4.170 -0.002 0.000 0.335 371 I C 1.113 177.204 176.117 -0.043 0.000 1.325 371 I CA 0.133 61.400 61.300 -0.056 0.000 1.107 371 I CB 0.349 38.309 38.000 -0.067 0.000 1.014 371 I HN 0.060 nan 8.210 nan 0.000 0.400 372 G N 2.528 111.305 108.800 -0.038 0.000 2.246 372 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.273 372 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.273 372 G C -0.113 174.754 174.900 -0.054 0.000 1.055 372 G CA 0.214 45.299 45.100 -0.026 0.000 0.851 372 G HN 0.439 nan 8.290 nan 0.000 0.500 373 L N 0.692 121.869 121.223 -0.076 0.000 2.540 373 L HA 0.528 4.866 4.340 -0.002 0.000 0.276 373 L C -0.007 176.802 176.870 -0.103 0.000 1.212 373 L CA 0.140 54.921 54.840 -0.098 0.000 0.893 373 L CB 0.894 42.886 42.059 -0.113 0.000 1.138 373 L HN 0.249 nan 8.230 nan 0.000 0.491 374 D N 3.219 123.554 120.400 -0.109 0.000 2.757 374 D HA 0.435 5.074 4.640 -0.002 0.000 0.249 374 D C 0.247 176.475 176.300 -0.120 0.000 1.168 374 D CA 0.103 54.038 54.000 -0.108 0.000 0.870 374 D CB 2.241 42.986 40.800 -0.093 0.000 1.411 374 D HN 0.661 nan 8.370 nan 0.000 0.525 375 A N 2.814 125.566 122.820 -0.113 0.000 2.067 375 A HA 0.148 4.467 4.320 -0.002 0.000 0.217 375 A C 1.803 179.331 177.584 -0.094 0.000 1.156 375 A CA 1.428 53.404 52.037 -0.102 0.000 0.683 375 A CB -0.088 18.862 19.000 -0.083 0.000 0.808 375 A HN 0.554 nan 8.150 nan 0.000 0.455 376 A N -0.360 122.406 122.820 -0.090 0.000 2.119 376 A HA 0.358 4.676 4.320 -0.002 0.000 0.216 376 A C 2.261 179.797 177.584 -0.079 0.000 1.152 376 A CA 1.333 53.325 52.037 -0.074 0.000 0.708 376 A CB -0.569 18.390 19.000 -0.068 0.000 0.805 376 A HN 0.840 nan 8.150 nan 0.000 0.460 377 A N -0.592 122.167 122.820 -0.102 0.000 1.969 377 A HA 0.291 4.610 4.320 -0.002 0.000 0.218 377 A C 0.870 178.368 177.584 -0.143 0.000 1.169 377 A CA 0.644 52.614 52.037 -0.112 0.000 0.635 377 A CB -0.207 18.719 19.000 -0.124 0.000 0.810 377 A HN 0.411 nan 8.150 nan 0.000 0.445 378 L N 0.620 121.722 121.223 -0.201 0.000 2.349 378 L HA 0.383 4.722 4.340 -0.002 0.000 0.278 378 L C -2.750 174.064 176.870 -0.093 0.000 0.996 378 L CA -2.259 52.416 54.840 -0.275 0.000 0.825 378 L CB 2.029 43.614 42.059 -0.790 0.000 1.243 378 L HN -0.030 nan 8.230 nan 0.000 0.412 379 P HA 0.170 nan 4.420 nan 0.000 0.272 379 P C 0.487 177.868 177.300 0.135 0.000 1.223 379 P CA 0.137 63.278 63.100 0.068 0.000 0.784 379 P CB 0.830 32.572 31.700 0.070 0.000 0.923 380 G N 0.598 109.447 108.800 0.082 0.000 2.324 380 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.292 380 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.292 380 G C -0.485 174.478 174.900 0.105 0.000 1.079 380 G CA -0.403 44.747 45.100 0.083 0.000 1.026 380 G HN 0.520 nan 8.290 nan 0.000 0.506 381 Q N -0.501 119.340 119.800 0.067 0.000 2.323 381 Q HA 0.424 4.762 4.340 -0.002 0.000 0.271 381 Q C -2.439 173.583 176.000 0.037 0.000 1.048 381 Q CA -1.532 54.308 55.803 0.063 0.000 0.792 381 Q CB 2.668 31.416 28.738 0.017 0.000 1.280 381 Q HN 0.283 nan 8.270 nan 0.000 0.441 382 P HA 0.186 nan 4.420 nan 0.000 0.271 382 P C 0.467 177.771 177.300 0.007 0.000 1.216 382 P CA -0.067 63.056 63.100 0.039 0.000 0.776 382 P CB 0.693 32.434 31.700 0.070 0.000 0.881 383 M N 0.527 120.118 119.600 -0.015 0.000 2.117 383 M HA -0.147 4.332 4.480 -0.002 0.000 0.262 383 M C 1.955 178.221 176.300 -0.056 0.000 1.065 383 M CA 1.792 57.062 55.300 -0.050 0.000 1.114 383 M CB -0.564 32.000 32.600 -0.060 0.000 1.361 383 M HN 0.473 nan 8.290 nan 0.000 0.408 384 E N 0.548 120.733 120.200 -0.024 0.000 2.046 384 E HA 0.006 4.355 4.350 -0.002 0.000 0.190 384 E C 0.071 176.664 176.600 -0.012 0.000 0.982 384 E CA 0.953 57.342 56.400 -0.018 0.000 0.800 384 E CB 0.261 29.968 29.700 0.012 0.000 0.756 384 E HN 0.424 nan 8.360 nan 0.000 0.449 385 A N 2.157 125.001 122.820 0.041 0.000 2.943 385 A HA 0.371 4.690 4.320 -0.002 0.000 0.327 385 A C -2.621 175.056 177.584 0.155 0.000 1.141 385 A CA -1.336 50.771 52.037 0.115 0.000 0.773 385 A CB 0.749 19.861 19.000 0.187 0.000 1.143 385 A HN 0.076 nan 8.150 nan 0.000 0.463 386 P HA 0.380 nan 4.420 nan 0.000 0.278 386 P C -0.039 177.398 177.300 0.228 0.000 1.266 386 P CA -0.287 62.881 63.100 0.113 0.000 0.807 386 P CB 0.999 32.700 31.700 0.000 0.000 1.094 387 V N 1.604 121.634 119.914 0.192 0.000 2.614 387 V HA 0.080 4.199 4.120 -0.002 0.000 0.291 387 V C 0.929 177.107 176.094 0.139 0.000 1.049 387 V CA -0.169 62.267 62.300 0.225 0.000 1.038 387 V CB 0.390 32.362 31.823 0.248 0.000 0.980 387 V HN 0.534 nan 8.190 nan 0.000 0.481 388 M N 6.377 126.042 119.600 0.109 0.000 2.188 388 M HA 0.309 4.788 4.480 -0.002 0.000 0.354 388 M C -0.587 175.516 176.300 -0.328 0.000 1.342 388 M CA 0.242 55.449 55.300 -0.155 0.000 1.117 388 M CB 0.056 32.394 32.600 -0.437 0.000 1.670 388 M HN 0.456 nan 8.290 nan 0.000 0.466 389 L N 6.612 127.634 121.223 -0.335 0.000 2.302 389 L HA 0.176 4.515 4.340 -0.002 0.000 0.285 389 L C -0.193 176.489 176.870 -0.313 0.000 1.090 389 L CA -0.182 54.525 54.840 -0.222 0.000 0.866 389 L CB 0.038 42.014 42.059 -0.138 0.000 1.244 389 L HN 0.906 nan 8.230 nan 0.000 0.435 390 W N 1.139 122.380 121.300 -0.100 0.000 2.480 390 W HA -0.045 4.616 4.660 0.001 0.000 0.299 390 W C 0.877 177.344 176.519 -0.086 0.000 1.187 390 W CA 0.294 57.552 57.345 -0.145 0.000 1.347 390 W CB 0.140 29.485 29.460 -0.192 0.000 1.121 390 W HN 0.562 nan 8.180 nan 0.000 0.533 391 D N -2.919 117.588 120.400 0.179 0.000 2.895 391 D HA 0.134 4.773 4.640 -0.002 0.000 0.320 391 D C 0.354 176.702 176.300 0.080 0.000 1.249 391 D CA -0.571 53.489 54.000 0.100 0.000 0.997 391 D CB 0.365 41.217 40.800 0.086 0.000 1.430 391 D HN -0.245 nan 8.370 nan 0.000 0.558 392 E N -0.679 119.558 120.200 0.062 0.000 2.274 392 E HA -0.014 4.335 4.350 -0.002 0.000 0.194 392 E C 1.381 178.026 176.600 0.075 0.000 0.996 392 E CA 1.327 57.764 56.400 0.061 0.000 0.840 392 E CB -0.107 29.619 29.700 0.044 0.000 0.772 392 E HN 0.432 nan 8.360 nan 0.000 0.491 393 S N -1.010 114.732 115.700 0.070 0.000 2.593 393 S HA 0.125 4.594 4.470 -0.002 0.000 0.217 393 S C 1.525 176.180 174.600 0.093 0.000 0.966 393 S CA -0.047 58.191 58.200 0.063 0.000 0.914 393 S CB 0.241 63.463 63.200 0.037 0.000 0.776 393 S HN -0.032 nan 8.310 nan 0.000 0.523 394 S N 0.824 116.606 115.700 0.135 0.000 2.481 394 S HA 0.231 4.700 4.470 -0.002 0.000 0.231 394 S C -0.100 174.649 174.600 0.249 0.000 0.996 394 S CA 0.313 58.622 58.200 0.182 0.000 0.942 394 S CB -0.277 63.028 63.200 0.176 0.000 0.768 394 S HN 0.654 nan 8.310 nan 0.000 0.520 395 F N 1.947 121.907 119.950 0.016 0.000 2.660 395 F HA 0.413 4.939 4.527 -0.002 0.000 0.352 395 F C -2.527 173.268 175.800 -0.008 0.000 1.257 395 F CA -2.630 55.369 58.000 -0.002 0.000 1.200 395 F CB 1.349 40.345 39.000 -0.007 0.000 1.473 395 F HN -0.071 nan 8.300 nan 0.000 0.561 396 P HA -0.107 nan 4.420 nan 0.000 0.219 396 P C -0.098 177.032 177.300 -0.283 0.000 1.150 396 P CA 0.853 63.855 63.100 -0.163 0.000 0.814 396 P CB 0.058 31.685 31.700 -0.122 0.000 0.787 397 D N 0.579 120.654 120.400 -0.541 0.000 2.451 397 D HA 0.025 4.664 4.640 -0.002 0.000 0.254 397 D C 0.048 176.040 176.300 -0.513 0.000 1.204 397 D CA 0.040 53.693 54.000 -0.579 0.000 0.896 397 D CB -0.698 39.634 40.800 -0.779 0.000 1.136 397 D HN 0.040 nan 8.370 nan 0.000 0.499 398 I N 2.895 123.347 120.570 -0.196 0.000 7.686 398 I HA -0.215 3.954 4.170 -0.002 0.000 0.126 398 I C -2.081 174.052 176.117 0.026 0.000 1.840 398 I CA -0.568 60.712 61.300 -0.034 0.000 2.048 398 I CB -1.163 36.886 38.000 0.081 0.000 3.688 398 I HN 0.435 nan 8.210 nan 0.000 0.172 399 P HA 0.253 nan 4.420 nan 0.000 0.274 399 P C 0.851 178.177 177.300 0.044 0.000 1.231 399 P CA 0.975 64.094 63.100 0.031 0.000 0.790 399 P CB 1.260 32.964 31.700 0.005 0.000 0.951 400 G N 0.677 109.507 108.800 0.050 0.000 2.256 400 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.272 400 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.272 400 G C 0.489 175.419 174.900 0.051 0.000 1.076 400 G CA 0.216 45.340 45.100 0.041 0.000 0.882 400 G HN 0.805 nan 8.290 nan 0.000 0.497 401 A N -1.691 121.173 122.820 0.074 0.000 1.773 401 A HA 0.675 4.994 4.320 -0.002 0.000 0.210 401 A C 0.912 178.521 177.584 0.041 0.000 1.775 401 A CA 1.007 53.089 52.037 0.075 0.000 1.157 401 A CB 0.539 19.627 19.000 0.147 0.000 1.119 401 A HN 1.167 nan 8.150 nan 0.000 0.501 402 V N 3.090 123.041 119.914 0.062 0.000 2.555 402 V HA 0.456 4.574 4.120 -0.002 0.000 0.286 402 V C 0.462 176.567 176.094 0.018 0.000 1.044 402 V CA 0.341 62.649 62.300 0.013 0.000 1.026 402 V CB 0.778 32.622 31.823 0.035 0.000 0.981 402 V HN 0.634 nan 8.190 nan 0.000 0.480 403 S N 3.769 119.468 115.700 -0.001 0.000 2.689 403 S HA 0.735 5.203 4.470 -0.002 0.000 0.306 403 S C 1.094 175.695 174.600 0.002 0.000 1.104 403 S CA -0.163 58.040 58.200 0.005 0.000 0.973 403 S CB 1.881 65.081 63.200 0.001 0.000 1.121 403 S HN 0.898 nan 8.310 nan 0.000 0.523 404 A N 1.693 124.518 122.820 0.008 0.000 1.940 404 A HA -0.179 4.139 4.320 -0.002 0.000 0.219 404 A C 1.896 179.483 177.584 0.005 0.000 1.176 404 A CA 2.064 54.107 52.037 0.010 0.000 0.631 404 A CB -1.438 17.571 19.000 0.014 0.000 0.814 404 A HN 0.963 nan 8.150 nan 0.000 0.446 405 N N -0.432 118.268 118.700 0.001 0.000 2.453 405 N HA -0.084 4.655 4.740 -0.002 0.000 0.183 405 N C 1.128 176.631 175.510 -0.012 0.000 1.041 405 N CA 1.645 54.694 53.050 -0.001 0.000 0.900 405 N CB -0.614 37.872 38.487 -0.001 0.000 0.961 405 N HN 0.556 nan 8.380 nan 0.000 0.443 406 M N -0.240 119.347 119.600 -0.023 0.000 2.441 406 M HA 0.109 4.588 4.480 -0.002 0.000 0.244 406 M C 0.375 176.643 176.300 -0.053 0.000 1.122 406 M CA 0.165 55.439 55.300 -0.043 0.000 1.041 406 M CB 0.340 32.904 32.600 -0.060 0.000 1.438 406 M HN 0.226 nan 8.290 nan 0.000 0.484 407 T N -3.231 111.303 114.554 -0.034 0.000 2.948 407 T HA 0.408 4.757 4.350 -0.002 0.000 0.285 407 T C 1.054 175.739 174.700 -0.025 0.000 1.019 407 T CA -0.960 61.116 62.100 -0.039 0.000 1.013 407 T CB 1.784 70.650 68.868 -0.003 0.000 1.117 407 T HN -0.146 nan 8.240 nan 0.000 0.533 408 V N 1.170 121.063 119.914 -0.036 0.000 2.307 408 V HA -0.057 4.062 4.120 -0.002 0.000 0.245 408 V C 2.890 179.025 176.094 0.069 0.000 1.045 408 V CA 1.935 64.244 62.300 0.016 0.000 1.024 408 V CB -0.853 30.963 31.823 -0.012 0.000 0.651 408 V HN 1.006 nan 8.190 nan 0.000 0.449 409 K N 0.215 120.659 120.400 0.072 0.000 2.063 409 K HA -0.187 4.132 4.320 -0.002 0.000 0.208 409 K C 2.083 178.714 176.600 0.052 0.000 1.048 409 K CA 1.858 58.186 56.287 0.069 0.000 0.928 409 K CB -0.545 31.992 32.500 0.062 0.000 0.713 409 K HN 0.516 nan 8.250 nan 0.000 0.442 410 G N 0.130 108.953 108.800 0.039 0.000 2.408 410 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.215 410 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.215 410 G C 1.220 176.139 174.900 0.031 0.000 1.156 410 G CA 0.146 45.264 45.100 0.030 0.000 0.793 410 G HN 0.362 nan 8.290 nan 0.000 0.535 411 Q N 0.522 120.342 119.800 0.033 0.000 2.369 411 Q HA 0.026 4.365 4.340 -0.002 0.000 0.206 411 Q C 2.496 178.525 176.000 0.050 0.000 0.963 411 Q CA 0.764 56.589 55.803 0.036 0.000 0.894 411 Q CB 0.105 28.861 28.738 0.031 0.000 0.965 411 Q HN 0.400 nan 8.270 nan 0.000 0.475 412 S N 0.686 116.423 115.700 0.061 0.000 2.561 412 S HA -0.033 4.435 4.470 -0.002 0.000 0.225 412 S C 1.219 175.849 174.600 0.051 0.000 0.977 412 S CA 0.491 58.732 58.200 0.068 0.000 0.926 412 S CB 0.131 63.385 63.200 0.090 0.000 0.769 412 S HN 0.302 nan 8.310 nan 0.000 0.533 413 E N 1.069 121.294 120.200 0.042 0.000 2.276 413 E HA 0.078 4.427 4.350 -0.002 0.000 0.193 413 E C 0.077 176.695 176.600 0.029 0.000 0.983 413 E CA 0.351 56.772 56.400 0.033 0.000 0.861 413 E CB -0.011 29.707 29.700 0.029 0.000 0.817 413 E HN 0.341 nan 8.360 nan 0.000 0.485 414 D N 0.747 121.165 120.400 0.030 0.000 2.329 414 D HA 0.137 4.776 4.640 -0.002 0.000 0.232 414 D C -1.951 174.366 176.300 0.028 0.000 1.088 414 D CA -2.462 51.554 54.000 0.026 0.000 0.835 414 D CB 1.837 42.652 40.800 0.024 0.000 1.078 414 D HN -0.269 nan 8.370 nan 0.000 0.495 415 P HA 0.043 nan 4.420 nan 0.000 0.218 415 P C 1.171 178.485 177.300 0.024 0.000 1.149 415 P CA 0.686 63.800 63.100 0.023 0.000 0.817 415 P CB 0.307 32.018 31.700 0.019 0.000 0.785 416 G N -0.518 108.296 108.800 0.023 0.000 2.920 416 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.208 416 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.208 416 G C 0.574 175.491 174.900 0.028 0.000 1.159 416 G CA 0.133 45.247 45.100 0.024 0.000 0.784 416 G HN 0.409 nan 8.290 nan 0.000 0.535 417 S N -0.517 115.201 115.700 0.031 0.000 2.608 417 S HA 0.260 4.729 4.470 -0.002 0.000 0.261 417 S C 1.286 175.913 174.600 0.046 0.000 1.314 417 S CA -0.574 57.647 58.200 0.035 0.000 0.992 417 S CB 1.234 64.455 63.200 0.034 0.000 0.935 417 S HN -0.034 nan 8.310 nan 0.000 0.564 418 L N 0.698 121.951 121.223 0.049 0.000 2.156 418 L HA 0.171 4.510 4.340 -0.002 0.000 0.208 418 L C 2.057 178.987 176.870 0.101 0.000 1.095 418 L CA 1.281 56.164 54.840 0.072 0.000 0.770 418 L CB -1.045 41.049 42.059 0.058 0.000 0.914 418 L HN 0.842 nan 8.230 nan 0.000 0.439 419 L N -1.587 119.680 121.223 0.073 0.000 2.156 419 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 419 L C 2.363 179.303 176.870 0.117 0.000 1.095 419 L CA 1.651 56.543 54.840 0.086 0.000 0.770 419 L CB -0.654 41.439 42.059 0.057 0.000 0.914 419 L HN 0.189 nan 8.230 nan 0.000 0.439 420 S N -0.330 115.418 115.700 0.081 0.000 2.368 420 S HA -0.158 4.311 4.470 -0.002 0.000 0.224 420 S C 1.837 176.466 174.600 0.048 0.000 1.029 420 S CA 1.563 59.798 58.200 0.060 0.000 0.988 420 S CB -0.542 62.683 63.200 0.042 0.000 0.838 420 S HN 0.459 nan 8.310 nan 0.000 0.462 421 L N 0.691 121.949 121.223 0.058 0.000 2.046 421 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 421 L C 1.963 178.833 176.870 0.000 0.000 1.077 421 L CA 1.540 56.398 54.840 0.030 0.000 0.747 421 L CB -0.519 41.573 42.059 0.056 0.000 0.896 421 L HN 0.294 nan 8.230 nan 0.000 0.432 422 F N 0.121 120.029 119.950 -0.070 0.000 2.102 422 F HA -0.222 4.304 4.527 -0.002 0.000 0.298 422 F C 2.567 178.237 175.800 -0.217 0.000 1.105 422 F CA 1.617 59.550 58.000 -0.111 0.000 1.239 422 F CB -0.122 38.855 39.000 -0.040 0.000 0.991 422 F HN -0.052 nan 8.300 nan 0.000 0.474 423 R N -0.259 120.321 120.500 0.133 0.000 2.148 423 R HA -0.071 4.268 4.340 -0.002 0.000 0.227 423 R C 2.324 178.556 176.300 -0.113 0.000 1.103 423 R CA 0.989 57.108 56.100 0.032 0.000 0.983 423 R CB -0.217 30.123 30.300 0.067 0.000 0.874 423 R HN 0.325 nan 8.270 nan 0.000 0.451 424 R N 0.379 120.799 120.500 -0.134 0.000 2.062 424 R HA -0.013 4.326 4.340 -0.002 0.000 0.229 424 R C 2.307 178.439 176.300 -0.280 0.000 1.128 424 R CA 1.004 57.012 56.100 -0.153 0.000 0.960 424 R CB -0.255 29.987 30.300 -0.097 0.000 0.855 424 R HN 0.169 nan 8.270 nan 0.000 0.432 425 L N -0.044 120.901 121.223 -0.464 0.000 2.093 425 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 425 L C 2.617 178.926 176.870 -0.935 0.000 1.085 425 L CA 1.071 55.491 54.840 -0.700 0.000 0.755 425 L CB -0.424 41.090 42.059 -0.909 0.000 0.904 425 L HN 0.178 nan 8.230 nan 0.000 0.435 426 S N -0.718 114.324 115.700 -1.097 0.000 2.402 426 S HA -0.229 4.240 4.470 -0.002 0.000 0.229 426 S C 1.824 176.291 174.600 -0.221 0.000 1.021 426 S CA 1.347 59.176 58.200 -0.617 0.000 0.974 426 S CB -0.254 62.721 63.200 -0.376 0.000 0.800 426 S HN 0.443 nan 8.310 nan 0.000 0.484 427 D N -0.048 120.231 120.400 -0.202 0.000 2.097 427 D HA -0.111 4.528 4.640 -0.002 0.000 0.195 427 D C 1.962 178.208 176.300 -0.089 0.000 0.989 427 D CA 0.981 54.922 54.000 -0.099 0.000 0.827 427 D CB -0.021 40.732 40.800 -0.078 0.000 0.966 427 D HN 0.414 nan 8.370 nan 0.000 0.456 428 Q N 0.498 120.214 119.800 -0.140 0.000 2.020 428 Q HA -0.168 4.171 4.340 -0.002 0.000 0.202 428 Q C 2.348 178.266 176.000 -0.137 0.000 0.982 428 Q CA 0.913 56.629 55.803 -0.145 0.000 0.838 428 Q CB -0.565 28.044 28.738 -0.216 0.000 0.899 428 Q HN 0.138 nan 8.270 nan 0.000 0.423 429 R N 1.390 121.818 120.500 -0.120 0.000 2.133 429 R HA -0.126 4.213 4.340 -0.002 0.000 0.247 429 R C 1.992 178.317 176.300 0.042 0.000 1.151 429 R CA 2.126 58.225 56.100 -0.002 0.000 0.971 429 R CB -0.583 29.820 30.300 0.172 0.000 0.866 429 R HN 0.318 nan 8.270 nan 0.000 0.447 430 S N -1.024 114.697 115.700 0.035 0.000 2.548 430 S HA 0.034 4.503 4.470 -0.002 0.000 0.215 430 S C 1.401 176.023 174.600 0.036 0.000 0.976 430 S CA 0.427 58.664 58.200 0.062 0.000 0.908 430 S CB 0.059 63.305 63.200 0.076 0.000 0.781 430 S HN 0.636 nan 8.310 nan 0.000 0.519 431 K N 0.061 120.468 120.400 0.012 0.000 2.462 431 K HA 0.309 4.628 4.320 -0.002 0.000 0.201 431 K C 0.026 176.639 176.600 0.022 0.000 1.268 431 K CA -0.216 56.082 56.287 0.018 0.000 0.933 431 K CB 0.166 32.678 32.500 0.019 0.000 1.162 431 K HN 0.092 nan 8.250 nan 0.000 0.527 432 E N 1.921 122.127 120.200 0.010 0.000 2.283 432 E HA 0.163 4.512 4.350 -0.002 0.000 0.278 432 E C 0.262 176.860 176.600 -0.004 0.000 1.027 432 E CA -0.179 56.253 56.400 0.053 0.000 0.843 432 E CB 1.667 31.436 29.700 0.115 0.000 1.062 432 E HN 0.190 nan 8.360 nan 0.000 0.401 433 R N 1.052 121.549 120.500 -0.006 0.000 2.148 433 R HA -0.018 4.321 4.340 -0.002 0.000 0.223 433 R C 1.821 177.972 176.300 -0.248 0.000 1.088 433 R CA 0.630 56.595 56.100 -0.225 0.000 0.985 433 R CB 0.116 30.322 30.300 -0.158 0.000 0.880 433 R HN 0.301 nan 8.270 nan 0.000 0.451 434 S N 0.874 116.619 115.700 0.075 0.000 2.481 434 S HA 0.049 4.518 4.470 -0.002 0.000 0.231 434 S C 1.745 176.406 174.600 0.102 0.000 0.996 434 S CA 0.694 59.007 58.200 0.187 0.000 0.942 434 S CB 0.111 63.550 63.200 0.398 0.000 0.768 434 S HN 0.232 nan 8.310 nan 0.000 0.520 435 L N -0.054 121.159 121.223 -0.016 0.000 2.408 435 L HA 0.223 4.562 4.340 -0.002 0.000 0.215 435 L C 1.862 178.730 176.870 -0.003 0.000 1.081 435 L CA 0.324 55.133 54.840 -0.052 0.000 0.840 435 L CB -0.269 41.676 42.059 -0.190 0.000 1.002 435 L HN 0.240 nan 8.230 nan 0.000 0.468 436 L N -0.100 121.085 121.223 -0.063 0.000 2.027 436 L HA -0.153 4.186 4.340 -0.002 0.000 0.206 436 L C 1.078 178.025 176.870 0.129 0.000 1.074 436 L CA 1.471 56.326 54.840 0.024 0.000 0.745 436 L CB -0.176 41.870 42.059 -0.022 0.000 0.898 436 L HN 0.566 nan 8.230 nan 0.000 0.433 437 H N -3.286 115.775 119.070 -0.016 0.000 3.407 437 H HA 0.426 4.981 4.556 -0.002 0.000 0.222 437 H C -0.013 175.314 175.328 -0.001 0.000 1.357 437 H CA -0.340 55.690 56.048 -0.030 0.000 1.145 437 H CB -0.808 28.813 29.762 -0.235 0.000 2.622 437 H HN 0.005 nan 8.280 nan 0.000 0.556 438 G N -0.388 108.447 108.800 0.059 0.000 2.562 438 G HA2 0.266 4.225 3.960 -0.002 0.000 0.275 438 G HA3 0.266 4.225 3.960 -0.002 0.000 0.275 438 G C -0.466 174.531 174.900 0.163 0.000 1.196 438 G CA -0.344 44.882 45.100 0.211 0.000 0.908 438 G HN 0.369 nan 8.290 nan 0.000 0.524 439 D N -1.303 119.092 120.400 -0.009 0.000 2.433 439 D HA 0.468 5.107 4.640 -0.002 0.000 0.255 439 D C -1.035 175.310 176.300 0.076 0.000 1.226 439 D CA -0.410 53.570 54.000 -0.034 0.000 1.015 439 D CB 1.051 41.762 40.800 -0.147 0.000 1.091 439 D HN 0.066 nan 8.370 nan 0.000 0.527 440 F N 0.376 120.314 119.950 -0.021 0.000 2.561 440 F HA 0.399 4.925 4.527 -0.002 0.000 0.313 440 F C -1.384 174.388 175.800 -0.048 0.000 1.126 440 F CA -0.558 57.479 58.000 0.063 0.000 0.918 440 F CB 1.381 40.376 39.000 -0.009 0.000 1.199 440 F HN 0.321 nan 8.300 nan 0.000 0.444 441 H N 4.688 123.557 119.070 -0.335 0.000 3.177 441 H HA 0.613 5.167 4.556 -0.002 0.000 0.314 441 H C -0.338 174.816 175.328 -0.291 0.000 1.059 441 H CA -0.411 55.523 56.048 -0.191 0.000 1.515 441 H CB 1.393 31.198 29.762 0.072 0.000 1.672 441 H HN 0.855 nan 8.280 nan 0.000 0.514 442 A N 3.029 125.662 122.820 -0.310 0.000 2.313 442 A HA 0.670 4.989 4.320 -0.002 0.000 0.261 442 A C -0.509 177.257 177.584 0.304 0.000 1.090 442 A CA -0.134 51.903 52.037 -0.000 0.000 0.807 442 A CB 0.073 19.189 19.000 0.194 0.000 1.055 442 A HN 0.649 nan 8.150 nan 0.000 0.492 443 F N -2.143 117.846 119.950 0.065 0.000 2.713 443 F HA 0.618 5.144 4.527 -0.002 0.000 0.311 443 F C -0.355 175.497 175.800 0.085 0.000 1.141 443 F CA -0.913 57.128 58.000 0.068 0.000 0.939 443 F CB 0.907 39.923 39.000 0.027 0.000 1.325 443 F HN 0.328 nan 8.300 nan 0.000 0.453 444 S N 0.790 116.598 115.700 0.180 0.000 2.499 444 S HA 0.594 5.063 4.470 -0.002 0.000 0.275 444 S C 0.454 175.096 174.600 0.070 0.000 1.257 444 S CA 0.065 58.313 58.200 0.081 0.000 1.050 444 S CB 1.277 64.543 63.200 0.110 0.000 0.937 444 S HN 0.954 nan 8.310 nan 0.000 0.490 445 A N 2.392 125.199 122.820 -0.022 0.000 2.226 445 A HA 0.688 5.007 4.320 -0.002 0.000 0.207 445 A C 0.898 178.498 177.584 0.027 0.000 1.293 445 A CA 0.231 52.271 52.037 0.005 0.000 0.968 445 A CB 0.387 19.339 19.000 -0.080 0.000 1.044 445 A HN 1.350 nan 8.150 nan 0.000 0.493 446 G N 0.326 109.144 108.800 0.030 0.000 2.308 446 G HA2 0.329 4.287 3.960 -0.002 0.000 0.182 446 G HA3 0.329 4.287 3.960 -0.002 0.000 0.182 446 G C -3.377 171.550 174.900 0.045 0.000 1.488 446 G CA -0.756 44.366 45.100 0.036 0.000 1.144 446 G HN 0.003 nan 8.290 nan 0.000 0.608 447 P HA 0.261 nan 4.420 nan 0.000 0.257 447 P C 1.325 178.660 177.300 0.058 0.000 1.153 447 P CA 2.410 65.541 63.100 0.050 0.000 0.762 447 P CB 0.639 32.362 31.700 0.039 0.000 0.743 448 G N 2.220 111.069 108.800 0.083 0.000 2.541 448 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.201 448 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.201 448 G C -0.220 174.785 174.900 0.174 0.000 1.026 448 G CA -0.514 44.653 45.100 0.111 0.000 0.687 448 G HN 0.460 nan 8.290 nan 0.000 0.492 449 L N 0.399 121.711 121.223 0.147 0.000 2.352 449 L HA 0.847 5.186 4.340 -0.002 0.000 0.269 449 L C -0.423 176.611 176.870 0.273 0.000 1.034 449 L CA -1.176 53.770 54.840 0.177 0.000 0.806 449 L CB 1.769 43.868 42.059 0.066 0.000 1.244 449 L HN 0.261 nan 8.230 nan 0.000 0.447 450 F N 0.855 120.873 119.950 0.113 0.000 2.585 450 F HA 0.544 5.070 4.527 -0.002 0.000 0.319 450 F C -0.964 174.853 175.800 0.028 0.000 1.165 450 F CA -0.240 57.814 58.000 0.090 0.000 0.949 450 F CB 1.712 40.837 39.000 0.208 0.000 1.218 450 F HN 0.451 nan 8.300 nan 0.000 0.453 451 S N 4.849 120.220 115.700 -0.548 0.000 2.546 451 S HA 0.787 5.256 4.470 -0.002 0.000 0.274 451 S C -1.655 172.570 174.600 -0.625 0.000 1.121 451 S CA -0.798 56.980 58.200 -0.704 0.000 0.887 451 S CB 2.015 64.730 63.200 -0.809 0.000 1.094 451 S HN 0.759 nan 8.310 nan 0.000 0.474 452 Y N -0.897 119.147 120.300 -0.426 0.000 2.656 452 Y HA 0.765 5.314 4.550 -0.002 0.000 0.334 452 Y C -1.727 174.195 175.900 0.038 0.000 1.179 452 Y CA -1.557 56.402 58.100 -0.234 0.000 1.050 452 Y CB 0.559 38.673 38.460 -0.576 0.000 1.308 452 Y HN 0.468 nan 8.280 nan 0.000 0.456 453 I N 2.489 123.203 120.570 0.240 0.000 2.648 453 I HA 0.564 4.732 4.170 -0.002 0.000 0.304 453 I C -0.510 175.839 176.117 0.386 0.000 1.009 453 I CA -1.110 60.363 61.300 0.288 0.000 1.114 453 I CB 1.824 39.990 38.000 0.276 0.000 1.293 453 I HN 0.672 nan 8.210 nan 0.000 0.449 454 R N 3.785 124.520 120.500 0.392 0.000 2.575 454 R HA 0.554 4.893 4.340 -0.002 0.000 0.293 454 R C -1.217 175.316 176.300 0.389 0.000 0.983 454 R CA -0.788 55.545 56.100 0.389 0.000 0.887 454 R CB 2.152 32.657 30.300 0.341 0.000 1.184 454 R HN 0.865 nan 8.270 nan 0.000 0.445 455 H N -1.349 117.873 119.070 0.253 0.000 3.038 455 H HA 0.456 5.011 4.556 -0.002 0.000 0.362 455 H C -1.643 173.878 175.328 0.322 0.000 1.167 455 H CA -0.902 55.276 56.048 0.215 0.000 1.197 455 H CB 2.069 31.920 29.762 0.148 0.000 1.840 455 H HN 0.608 nan 8.280 nan 0.000 0.540 456 W N 6.106 127.478 121.300 0.119 0.000 2.647 456 W HA 0.288 4.947 4.660 -0.001 0.000 0.328 456 W C -0.335 176.251 176.519 0.112 0.000 1.018 456 W CA -0.251 57.144 57.345 0.084 0.000 1.245 456 W CB 1.427 30.889 29.460 0.005 0.000 1.356 456 W HN 0.999 nan 8.180 nan 0.000 0.443 457 D N 2.369 122.442 120.400 -0.545 0.000 4.078 457 D HA -0.356 4.283 4.640 -0.002 0.000 0.196 457 D C 0.548 176.723 176.300 -0.209 0.000 0.717 457 D CA 2.458 56.179 54.000 -0.465 0.000 0.950 457 D CB -0.609 39.770 40.800 -0.703 0.000 0.423 457 D HN 0.692 nan 8.370 nan 0.000 0.373 458 Q N 0.645 120.285 119.800 -0.267 0.000 2.172 458 Q HA 0.233 4.572 4.340 -0.002 0.000 0.217 458 Q C 0.039 175.968 176.000 -0.119 0.000 0.832 458 Q CA -0.290 55.254 55.803 -0.433 0.000 1.010 458 Q CB 0.345 28.706 28.738 -0.627 0.000 1.133 458 Q HN 0.316 nan 8.270 nan 0.000 0.489 459 N N 0.984 119.709 118.700 0.041 0.000 2.364 459 N HA 0.051 4.790 4.740 -0.002 0.000 0.264 459 N C -0.215 175.321 175.510 0.043 0.000 1.263 459 N CA -0.097 53.006 53.050 0.088 0.000 0.959 459 N CB 0.639 39.240 38.487 0.190 0.000 1.204 459 N HN 0.058 nan 8.380 nan 0.000 0.550 460 E N 0.620 120.804 120.200 -0.027 0.000 2.324 460 E HA 0.072 4.421 4.350 -0.002 0.000 0.271 460 E C -0.639 175.711 176.600 -0.418 0.000 1.028 460 E CA -0.068 56.198 56.400 -0.224 0.000 0.890 460 E CB 0.460 29.998 29.700 -0.271 0.000 1.004 460 E HN 0.210 nan 8.360 nan 0.000 0.431 461 R N 2.356 122.470 120.500 -0.643 0.000 2.583 461 R HA 0.478 4.817 4.340 -0.002 0.000 0.268 461 R C -0.772 174.905 176.300 -1.039 0.000 1.101 461 R CA 0.034 55.682 56.100 -0.754 0.000 1.180 461 R CB 0.584 30.140 30.300 -1.239 0.000 1.128 461 R HN 0.442 nan 8.270 nan 0.000 0.568 462 F N 0.744 120.516 119.950 -0.297 0.000 2.585 462 F HA 0.333 4.858 4.527 -0.002 0.000 0.319 462 F C -0.984 174.805 175.800 -0.017 0.000 1.165 462 F CA -0.988 56.935 58.000 -0.128 0.000 0.949 462 F CB 1.508 40.483 39.000 -0.042 0.000 1.218 462 F HN 0.154 nan 8.300 nan 0.000 0.453 463 L N 5.056 126.410 121.223 0.218 0.000 2.282 463 L HA 0.830 5.169 4.340 -0.002 0.000 0.288 463 L C -1.256 175.606 176.870 -0.013 0.000 1.033 463 L CA -0.568 54.374 54.840 0.171 0.000 0.807 463 L CB 1.353 43.584 42.059 0.286 0.000 1.209 463 L HN 0.362 nan 8.230 nan 0.000 0.423 464 V N 5.692 125.439 119.914 -0.279 0.000 2.459 464 V HA 0.646 4.765 4.120 -0.002 0.000 0.295 464 V C -0.621 175.189 176.094 -0.473 0.000 1.029 464 V CA -0.621 61.395 62.300 -0.474 0.000 0.874 464 V CB 1.838 33.081 31.823 -0.966 0.000 0.985 464 V HN 0.556 nan 8.190 nan 0.000 0.438 465 V N 6.397 126.147 119.914 -0.273 0.000 2.488 465 V HA 0.530 4.649 4.120 -0.002 0.000 0.293 465 V C -0.642 175.373 176.094 -0.133 0.000 1.027 465 V CA -0.378 61.803 62.300 -0.197 0.000 0.862 465 V CB 1.601 33.358 31.823 -0.109 0.000 1.008 465 V HN 0.676 nan 8.190 nan 0.000 0.428 466 L N 3.733 124.902 121.223 -0.090 0.000 2.362 466 L HA 0.636 4.975 4.340 -0.002 0.000 0.275 466 L C -0.364 176.472 176.870 -0.057 0.000 0.998 466 L CA -0.569 54.212 54.840 -0.099 0.000 0.820 466 L CB 2.205 44.236 42.059 -0.047 0.000 1.270 466 L HN 0.532 nan 8.230 nan 0.000 0.415 467 N N 2.207 120.810 118.700 -0.162 0.000 2.546 467 N HA 0.328 5.067 4.740 -0.002 0.000 0.238 467 N C -1.034 174.400 175.510 -0.126 0.000 0.984 467 N CA -0.357 52.652 53.050 -0.067 0.000 0.935 467 N CB 0.418 38.866 38.487 -0.065 0.000 1.122 467 N HN 0.327 nan 8.380 nan 0.000 0.510 468 F N 2.176 122.184 119.950 0.098 0.000 2.660 468 F HA 0.489 5.015 4.527 -0.002 0.000 0.342 468 F C 1.292 177.160 175.800 0.113 0.000 1.195 468 F CA -0.276 57.813 58.000 0.149 0.000 1.300 468 F CB 0.410 39.477 39.000 0.111 0.000 1.616 468 F HN 0.425 nan 8.300 nan 0.000 0.592 469 G N -0.210 108.659 108.800 0.115 0.000 2.703 469 G HA2 0.248 4.207 3.960 -0.002 0.000 0.294 469 G HA3 0.248 4.207 3.960 -0.002 0.000 0.294 469 G C -0.580 174.121 174.900 -0.333 0.000 1.451 469 G CA -0.658 44.434 45.100 -0.014 0.000 0.869 469 G HN 0.038 nan 8.290 nan 0.000 0.516 470 D N -0.672 119.606 120.400 -0.203 0.000 2.194 470 D HA 0.049 4.688 4.640 -0.002 0.000 0.204 470 D C 1.511 177.711 176.300 -0.166 0.000 0.964 470 D CA 0.846 54.704 54.000 -0.236 0.000 0.846 470 D CB 0.333 41.116 40.800 -0.029 0.000 0.962 470 D HN 0.242 nan 8.370 nan 0.000 0.490 471 V N 0.573 120.426 119.914 -0.101 0.000 2.644 471 V HA 0.539 4.658 4.120 -0.002 0.000 0.295 471 V C 1.057 177.110 176.094 -0.069 0.000 1.053 471 V CA -0.997 61.265 62.300 -0.063 0.000 0.987 471 V CB 1.475 33.279 31.823 -0.030 0.000 1.006 471 V HN 0.073 nan 8.190 nan 0.000 0.472 472 G N 4.091 112.860 108.800 -0.052 0.000 2.364 472 G HA2 0.533 4.492 3.960 -0.002 0.000 0.267 472 G HA3 0.533 4.492 3.960 -0.002 0.000 0.267 472 G C -0.742 174.142 174.900 -0.027 0.000 1.233 472 G CA -0.273 44.801 45.100 -0.043 0.000 0.885 472 G HN 0.557 nan 8.290 nan 0.000 0.490 473 L N 1.477 122.687 121.223 -0.023 0.000 2.341 473 L HA 0.429 4.768 4.340 -0.002 0.000 0.267 473 L C 0.347 177.213 176.870 -0.008 0.000 1.009 473 L CA -0.982 53.852 54.840 -0.011 0.000 0.819 473 L CB 2.229 44.285 42.059 -0.004 0.000 1.323 473 L HN 0.389 nan 8.230 nan 0.000 0.425 474 S N 0.551 116.250 115.700 -0.003 0.000 2.564 474 S HA 0.242 4.711 4.470 -0.002 0.000 0.278 474 S C 0.988 175.590 174.600 0.003 0.000 1.333 474 S CA -0.035 58.165 58.200 -0.001 0.000 1.048 474 S CB 1.692 64.892 63.200 0.001 0.000 0.900 474 S HN 0.761 nan 8.310 nan 0.000 0.505 475 A N 2.827 125.649 122.820 0.003 0.000 1.898 475 A HA 0.321 4.639 4.320 -0.002 0.000 0.216 475 A C 1.772 179.369 177.584 0.022 0.000 1.181 475 A CA 0.902 52.943 52.037 0.008 0.000 0.620 475 A CB -1.373 17.631 19.000 0.007 0.000 0.819 475 A HN 1.785 nan 8.150 nan 0.000 0.442 476 G N -0.513 108.300 108.800 0.022 0.000 2.393 476 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.299 476 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.299 476 G C -0.003 174.931 174.900 0.057 0.000 0.990 476 G CA 0.517 45.634 45.100 0.029 0.000 1.118 476 G HN 0.504 nan 8.290 nan 0.000 0.513 477 L N -0.789 120.478 121.223 0.074 0.000 2.452 477 L HA 0.478 4.817 4.340 -0.002 0.000 0.267 477 L C 0.874 177.801 176.870 0.094 0.000 1.188 477 L CA 0.004 54.940 54.840 0.159 0.000 0.821 477 L CB 0.816 42.988 42.059 0.189 0.000 1.102 477 L HN 0.403 nan 8.230 nan 0.000 0.470 478 Q N 0.953 120.827 119.800 0.124 0.000 2.389 478 Q HA 0.487 4.826 4.340 -0.002 0.000 0.277 478 Q C -0.860 175.051 176.000 -0.148 0.000 1.082 478 Q CA -0.881 54.921 55.803 -0.001 0.000 0.810 478 Q CB 2.298 31.059 28.738 0.038 0.000 1.374 478 Q HN 0.723 nan 8.270 nan 0.000 0.422 479 A N 1.629 124.333 122.820 -0.193 0.000 2.981 479 A HA 0.203 4.522 4.320 -0.002 0.000 0.280 479 A C -0.010 177.449 177.584 -0.208 0.000 1.743 479 A CA 0.136 52.003 52.037 -0.283 0.000 1.430 479 A CB -0.337 18.525 19.000 -0.230 0.000 1.085 479 A HN 0.369 nan 8.150 nan 0.000 0.597 480 S N 2.019 117.593 115.700 -0.210 0.000 2.415 480 S HA 0.374 4.843 4.470 -0.002 0.000 0.313 480 S C 0.027 174.602 174.600 -0.042 0.000 1.067 480 S CA -0.285 57.882 58.200 -0.055 0.000 1.099 480 S CB -0.209 63.040 63.200 0.083 0.000 0.991 480 S HN 0.733 nan 8.310 nan 0.000 0.491 481 D N 2.769 123.142 120.400 -0.045 0.000 2.697 481 D HA -0.160 4.479 4.640 -0.002 0.000 0.238 481 D C -0.723 175.539 176.300 -0.063 0.000 1.152 481 D CA 0.963 54.950 54.000 -0.021 0.000 0.666 481 D CB -1.351 39.477 40.800 0.047 0.000 1.037 481 D HN 0.576 nan 8.370 nan 0.000 0.423 482 L N -0.304 120.817 121.223 -0.170 0.000 2.313 482 L HA 0.691 5.030 4.340 -0.002 0.000 0.268 482 L C -1.362 175.326 176.870 -0.304 0.000 1.010 482 L CA -2.098 52.559 54.840 -0.304 0.000 0.814 482 L CB 0.788 42.643 42.059 -0.340 0.000 1.304 482 L HN -0.090 nan 8.230 nan 0.000 0.441 483 P HA 0.043 nan 4.420 nan 0.000 0.271 483 P C 0.041 177.203 177.300 -0.230 0.000 1.238 483 P CA -0.187 62.742 63.100 -0.285 0.000 0.794 483 P CB 0.571 32.068 31.700 -0.338 0.000 0.959 484 A N 0.734 123.450 122.820 -0.173 0.000 1.968 484 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 484 A C 2.010 179.467 177.584 -0.213 0.000 1.169 484 A CA 1.854 53.791 52.037 -0.166 0.000 0.638 484 A CB -1.319 17.607 19.000 -0.122 0.000 0.812 484 A HN 0.597 nan 8.150 nan 0.000 0.446 485 S N -0.980 114.573 115.700 -0.244 0.000 2.478 485 S HA 0.384 4.853 4.470 -0.002 0.000 0.222 485 S C 1.482 175.943 174.600 -0.230 0.000 1.008 485 S CA 0.652 58.632 58.200 -0.366 0.000 0.928 485 S CB -0.062 62.806 63.200 -0.553 0.000 0.781 485 S HN 0.801 nan 8.310 nan 0.000 0.518 486 A N 1.976 124.665 122.820 -0.219 0.000 2.460 486 A HA 0.555 4.874 4.320 -0.002 0.000 0.258 486 A C 1.013 178.497 177.584 -0.167 0.000 1.300 486 A CA -0.158 51.787 52.037 -0.154 0.000 0.913 486 A CB -0.488 18.219 19.000 -0.489 0.000 1.031 486 A HN 0.566 nan 8.150 nan 0.000 0.512 487 S N -0.702 114.864 115.700 -0.223 0.000 2.608 487 S HA 0.548 5.017 4.470 -0.002 0.000 0.261 487 S C -0.243 174.135 174.600 -0.371 0.000 1.314 487 S CA -0.435 57.595 58.200 -0.284 0.000 0.992 487 S CB 0.548 63.600 63.200 -0.247 0.000 0.935 487 S HN 0.095 nan 8.310 nan 0.000 0.564 488 L N 2.739 123.721 121.223 -0.402 0.000 2.265 488 L HA 0.491 4.830 4.340 -0.002 0.000 0.288 488 L C -1.550 175.075 176.870 -0.409 0.000 1.058 488 L CA -1.470 53.078 54.840 -0.487 0.000 0.809 488 L CB 0.152 41.975 42.059 -0.393 0.000 1.179 488 L HN 0.653 nan 8.230 nan 0.000 0.429 489 P HA 0.336 nan 4.420 nan 0.000 0.279 489 P C 0.155 177.314 177.300 -0.235 0.000 1.276 489 P CA -0.571 62.335 63.100 -0.323 0.000 0.801 489 P CB 0.949 32.448 31.700 -0.336 0.000 1.127 490 A N 0.821 123.545 122.820 -0.161 0.000 1.858 490 A HA -0.081 4.238 4.320 -0.002 0.000 0.216 490 A C 1.056 178.577 177.584 -0.104 0.000 1.190 490 A CA 1.607 53.575 52.037 -0.116 0.000 0.617 490 A CB -0.691 18.258 19.000 -0.086 0.000 0.827 490 A HN 0.737 nan 8.150 nan 0.000 0.443 491 K N -2.304 118.038 120.400 -0.097 0.000 2.400 491 K HA 0.808 5.126 4.320 -0.002 0.000 0.246 491 K C -0.930 175.629 176.600 -0.069 0.000 0.995 491 K CA -0.409 55.836 56.287 -0.070 0.000 0.840 491 K CB 2.047 34.521 32.500 -0.043 0.000 1.293 491 K HN 0.519 nan 8.250 nan 0.000 0.445 492 A N 1.197 123.999 122.820 -0.030 0.000 2.594 492 A HA 0.341 4.659 4.320 -0.002 0.000 0.296 492 A C -1.805 175.799 177.584 0.033 0.000 1.061 492 A CA -0.979 51.070 52.037 0.019 0.000 0.689 492 A CB 1.267 20.293 19.000 0.042 0.000 1.280 492 A HN 0.757 nan 8.150 nan 0.000 0.406 493 D N 1.380 121.807 120.400 0.045 0.000 2.383 493 D HA 0.328 4.967 4.640 -0.002 0.000 0.252 493 D C -0.170 176.156 176.300 0.044 0.000 1.166 493 D CA 0.258 54.279 54.000 0.034 0.000 0.879 493 D CB 1.358 42.173 40.800 0.026 0.000 1.164 493 D HN 0.440 nan 8.370 nan 0.000 0.462 494 L N 3.534 124.778 121.223 0.035 0.000 2.360 494 L HA 0.012 4.351 4.340 -0.002 0.000 0.276 494 L C 0.532 177.428 176.870 0.043 0.000 1.121 494 L CA -0.005 54.858 54.840 0.038 0.000 0.845 494 L CB 0.817 42.891 42.059 0.024 0.000 1.143 494 L HN 0.312 nan 8.230 nan 0.000 0.452 495 L N 5.778 127.036 121.223 0.058 0.000 2.388 495 L HA 0.489 4.827 4.340 -0.002 0.000 0.209 495 L C -0.190 176.703 176.870 0.039 0.000 1.061 495 L CA 0.824 55.701 54.840 0.062 0.000 0.834 495 L CB 0.166 42.291 42.059 0.111 0.000 1.029 495 L HN 0.635 nan 8.230 nan 0.000 0.473 496 L N -1.263 119.979 121.223 0.031 0.000 2.591 496 L HA 0.523 4.862 4.340 -0.002 0.000 0.257 496 L C -1.341 175.535 176.870 0.009 0.000 0.935 496 L CA -0.194 54.654 54.840 0.014 0.000 0.873 496 L CB 1.862 43.922 42.059 0.001 0.000 1.397 496 L HN -0.093 nan 8.230 nan 0.000 0.414 497 S N -0.095 115.609 115.700 0.006 0.000 2.570 497 S HA 0.492 4.961 4.470 -0.002 0.000 0.286 497 S C 0.721 175.326 174.600 0.007 0.000 1.099 497 S CA 0.175 58.378 58.200 0.004 0.000 0.913 497 S CB 1.823 65.026 63.200 0.005 0.000 1.085 497 S HN 0.853 nan 8.310 nan 0.000 0.480 498 T N 0.859 115.418 114.554 0.008 0.000 2.985 498 T HA 0.149 4.498 4.350 -0.002 0.000 0.266 498 T C 0.405 175.119 174.700 0.022 0.000 1.076 498 T CA 0.714 62.826 62.100 0.019 0.000 1.135 498 T CB -0.287 68.593 68.868 0.021 0.000 0.890 498 T HN 0.624 nan 8.240 nan 0.000 0.480 499 Q N 2.192 122.002 119.800 0.017 0.000 2.333 499 Q HA 0.438 4.777 4.340 -0.002 0.000 0.265 499 Q C -2.853 173.156 176.000 0.015 0.000 0.989 499 Q CA -2.528 53.286 55.803 0.019 0.000 0.842 499 Q CB 1.766 30.515 28.738 0.018 0.000 1.262 499 Q HN 0.229 nan 8.270 nan 0.000 0.451 500 P HA 0.100 nan 4.420 nan 0.000 0.268 500 P C 0.495 177.802 177.300 0.011 0.000 1.205 500 P CA 0.407 63.515 63.100 0.014 0.000 0.771 500 P CB 0.814 32.523 31.700 0.015 0.000 0.858 501 G N 1.339 110.145 108.800 0.010 0.000 3.211 501 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.202 501 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.202 501 G C 0.157 175.061 174.900 0.007 0.000 1.035 501 G CA -0.519 44.586 45.100 0.008 0.000 0.846 501 G HN 0.441 nan 8.290 nan 0.000 0.464 502 R N 1.089 121.593 120.500 0.007 0.000 2.577 502 R HA 0.421 4.760 4.340 -0.002 0.000 0.269 502 R C -0.420 175.884 176.300 0.007 0.000 1.084 502 R CA -0.307 55.797 56.100 0.006 0.000 1.163 502 R CB 0.524 30.827 30.300 0.006 0.000 1.100 502 R HN 0.342 nan 8.270 nan 0.000 0.547 503 E N 1.922 122.126 120.200 0.007 0.000 1.932 503 E HA 0.053 4.402 4.350 -0.002 0.000 0.259 503 E C -0.674 175.933 176.600 0.010 0.000 1.099 503 E CA -0.044 56.361 56.400 0.008 0.000 0.970 503 E CB 0.278 29.982 29.700 0.006 0.000 1.143 503 E HN 0.280 nan 8.360 nan 0.000 0.441 504 E N 1.070 121.277 120.200 0.012 0.000 2.406 504 E HA 0.143 4.492 4.350 -0.002 0.000 0.258 504 E C 0.645 177.255 176.600 0.016 0.000 1.043 504 E CA 0.074 56.483 56.400 0.015 0.000 0.929 504 E CB 0.532 30.241 29.700 0.015 0.000 0.969 504 E HN 0.703 nan 8.360 nan 0.000 0.462 505 G N 2.539 111.351 108.800 0.019 0.000 2.455 505 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.169 505 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.169 505 G C -0.233 174.677 174.900 0.015 0.000 1.074 505 G CA -0.082 45.030 45.100 0.019 0.000 0.796 505 G HN 0.701 nan 8.290 nan 0.000 0.489 506 S N -1.686 114.023 115.700 0.015 0.000 2.567 506 S HA 0.830 5.298 4.470 -0.002 0.000 0.270 506 S C -3.453 171.153 174.600 0.010 0.000 1.152 506 S CA -1.320 56.887 58.200 0.011 0.000 0.835 506 S CB 2.692 65.897 63.200 0.008 0.000 1.115 506 S HN 0.140 nan 8.310 nan 0.000 0.459 507 P HA 0.460 nan 4.420 nan 0.000 0.271 507 P C -1.303 175.995 177.300 -0.002 0.000 1.226 507 P CA -0.183 62.918 63.100 0.002 0.000 0.765 507 P CB 0.167 31.865 31.700 -0.004 0.000 0.835 508 L N 3.357 124.578 121.223 -0.003 0.000 2.329 508 L HA 0.319 4.658 4.340 -0.002 0.000 0.279 508 L C 0.658 177.516 176.870 -0.020 0.000 1.014 508 L CA -0.227 54.608 54.840 -0.008 0.000 0.814 508 L CB 1.224 43.281 42.059 -0.003 0.000 1.257 508 L HN 0.302 nan 8.230 nan 0.000 0.424 509 E N 2.664 122.850 120.200 -0.022 0.000 2.223 509 E HA 0.120 4.469 4.350 -0.002 0.000 0.282 509 E C 0.271 176.852 176.600 -0.032 0.000 1.046 509 E CA -0.391 55.989 56.400 -0.032 0.000 0.857 509 E CB 1.080 30.762 29.700 -0.029 0.000 1.055 509 E HN 0.389 nan 8.360 nan 0.000 0.409 510 L N 3.373 124.569 121.223 -0.045 0.000 2.478 510 L HA -0.087 4.252 4.340 -0.002 0.000 0.223 510 L C 1.572 178.425 176.870 -0.028 0.000 1.140 510 L CA 1.339 56.156 54.840 -0.039 0.000 0.842 510 L CB -0.310 41.712 42.059 -0.062 0.000 0.953 510 L HN 0.489 nan 8.230 nan 0.000 0.452 511 E N -0.833 119.348 120.200 -0.032 0.000 2.076 511 E HA -0.099 4.250 4.350 -0.002 0.000 0.190 511 E C 2.090 178.681 176.600 -0.015 0.000 0.979 511 E CA 0.650 57.035 56.400 -0.024 0.000 0.807 511 E CB -0.069 29.614 29.700 -0.030 0.000 0.761 511 E HN 0.086 nan 8.360 nan 0.000 0.454 512 R N 0.149 120.640 120.500 -0.016 0.000 2.297 512 R HA 0.167 4.506 4.340 -0.002 0.000 0.197 512 R C -0.229 176.066 176.300 -0.009 0.000 0.943 512 R CA -0.179 55.914 56.100 -0.012 0.000 1.038 512 R CB -0.109 30.183 30.300 -0.012 0.000 0.957 512 R HN 0.060 nan 8.270 nan 0.000 0.484 513 L N 2.426 123.644 121.223 -0.010 0.000 2.615 513 L HA -0.006 4.333 4.340 -0.002 0.000 0.271 513 L C -0.213 176.653 176.870 -0.007 0.000 1.183 513 L CA 0.859 55.694 54.840 -0.008 0.000 0.933 513 L CB 0.047 42.101 42.059 -0.008 0.000 1.199 513 L HN 0.121 nan 8.230 nan 0.000 0.487 514 K N 5.271 125.666 120.400 -0.008 0.000 2.259 514 K HA 0.629 4.948 4.320 -0.002 0.000 0.252 514 K C -1.431 175.161 176.600 -0.013 0.000 0.936 514 K CA -0.988 55.294 56.287 -0.009 0.000 0.810 514 K CB 1.664 34.158 32.500 -0.009 0.000 1.143 514 K HN 0.362 nan 8.250 nan 0.000 0.427 515 L N 2.905 124.117 121.223 -0.017 0.000 2.317 515 L HA 0.338 4.677 4.340 -0.002 0.000 0.281 515 L C 0.314 177.166 176.870 -0.030 0.000 1.024 515 L CA -0.552 54.274 54.840 -0.024 0.000 0.810 515 L CB 1.589 43.631 42.059 -0.029 0.000 1.240 515 L HN 0.839 nan 8.230 nan 0.000 0.427 516 E N 3.308 123.491 120.200 -0.029 0.000 2.369 516 E HA 0.251 4.600 4.350 -0.002 0.000 0.255 516 E C -2.183 174.381 176.600 -0.060 0.000 1.172 516 E CA -1.870 54.510 56.400 -0.033 0.000 0.932 516 E CB 0.078 29.768 29.700 -0.016 0.000 1.040 516 E HN 0.285 nan 8.360 nan 0.000 0.454 517 P HA -0.012 nan 4.420 nan 0.000 0.263 517 P C -0.855 176.363 177.300 -0.137 0.000 1.195 517 P CA 0.658 63.640 63.100 -0.198 0.000 0.762 517 P CB -0.084 31.511 31.700 -0.174 0.000 0.799 518 H N -1.173 117.879 119.070 -0.029 0.000 2.776 518 H HA -0.222 4.333 4.556 -0.002 0.000 0.300 518 H C 0.294 175.576 175.328 -0.076 0.000 1.161 518 H CA 0.557 56.569 56.048 -0.061 0.000 1.147 518 H CB -1.276 28.474 29.762 -0.020 0.000 1.366 518 H HN 0.499 nan 8.280 nan 0.000 0.397 519 E N 0.792 120.987 120.200 -0.009 0.000 2.204 519 E HA 0.514 4.863 4.350 -0.002 0.000 0.276 519 E C 0.344 176.908 176.600 -0.060 0.000 0.974 519 E CA -0.447 55.940 56.400 -0.021 0.000 0.815 519 E CB 1.241 30.930 29.700 -0.018 0.000 1.119 519 E HN 0.376 nan 8.360 nan 0.000 0.393 520 G N 4.151 112.920 108.800 -0.051 0.000 2.544 520 G HA2 0.515 4.474 3.960 -0.002 0.000 0.313 520 G HA3 0.515 4.474 3.960 -0.002 0.000 0.313 520 G C -1.047 173.829 174.900 -0.042 0.000 1.316 520 G CA -0.561 44.500 45.100 -0.066 0.000 0.944 520 G HN 0.434 nan 8.290 nan 0.000 0.489 521 L N 2.176 123.370 121.223 -0.050 0.000 2.329 521 L HA 0.528 4.867 4.340 -0.002 0.000 0.279 521 L C -0.711 176.140 176.870 -0.032 0.000 1.014 521 L CA -1.065 53.757 54.840 -0.029 0.000 0.814 521 L CB 2.120 44.165 42.059 -0.023 0.000 1.257 521 L HN 0.340 nan 8.230 nan 0.000 0.424 522 L N 4.450 125.672 121.223 -0.001 0.000 2.298 522 L HA 0.619 4.958 4.340 -0.002 0.000 0.284 522 L C -1.067 175.852 176.870 0.083 0.000 1.013 522 L CA -0.047 54.811 54.840 0.031 0.000 0.824 522 L CB 1.248 43.324 42.059 0.029 0.000 1.221 522 L HN 0.382 nan 8.230 nan 0.000 0.418 523 L N 4.633 125.925 121.223 0.115 0.000 2.323 523 L HA 0.787 5.126 4.340 -0.002 0.000 0.265 523 L C -0.604 176.358 176.870 0.154 0.000 1.012 523 L CA -0.551 54.367 54.840 0.130 0.000 0.820 523 L CB 2.050 44.177 42.059 0.113 0.000 1.334 523 L HN 0.692 nan 8.230 nan 0.000 0.427 524 R N 0.872 121.412 120.500 0.067 0.000 2.621 524 R HA 0.830 5.169 4.340 -0.002 0.000 0.284 524 R C -1.550 174.713 176.300 -0.063 0.000 0.998 524 R CA -0.628 55.348 56.100 -0.206 0.000 0.895 524 R CB 1.256 31.333 30.300 -0.371 0.000 1.195 524 R HN 0.413 nan 8.270 nan 0.000 0.450 525 F N -0.565 119.244 119.950 -0.235 0.000 2.601 525 F HA 0.796 5.322 4.527 -0.002 0.000 0.309 525 F C -2.837 172.879 175.800 -0.139 0.000 1.089 525 F CA -2.931 54.978 58.000 -0.152 0.000 0.940 525 F CB 1.705 40.635 39.000 -0.116 0.000 1.273 525 F HN 0.412 nan 8.300 nan 0.000 0.450 526 P HA 0.101 nan 4.420 nan 0.000 0.276 526 P C -1.206 176.165 177.300 0.119 0.000 1.252 526 P CA -0.132 62.988 63.100 0.034 0.000 0.802 526 P CB 0.882 32.615 31.700 0.054 0.000 1.035 527 Y N 1.073 121.365 120.300 -0.013 0.000 2.632 527 Y HA 0.304 4.853 4.550 -0.002 0.000 0.329 527 Y C -0.319 175.593 175.900 0.021 0.000 1.174 527 Y CA 0.467 58.571 58.100 0.007 0.000 1.469 527 Y CB -0.116 38.337 38.460 -0.012 0.000 1.242 527 Y HN 0.526 nan 8.280 nan 0.000 0.540 528 A N 5.403 127.961 122.820 -0.436 0.000 2.466 528 A HA 0.851 5.170 4.320 -0.002 0.000 0.284 528 A C -1.391 175.925 177.584 -0.446 0.000 1.049 528 A CA 0.084 51.934 52.037 -0.311 0.000 0.760 528 A CB 0.482 19.405 19.000 -0.127 0.000 1.274 528 A HN 1.239 nan 8.150 nan 0.000 0.412 529 A N 0.000 122.591 122.820 -0.382 0.000 2.254 529 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 529 A CA 0.000 51.876 52.037 -0.269 0.000 0.836 529 A CB 0.000 18.798 19.000 -0.337 0.000 0.831 529 A HN 0.000 nan 8.150 nan 0.000 0.486