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 3ffa_1_A DATA FIRST_RESID 33 DATA SEQUENCE EVKLLLLGAG ESGKSTIVKQ MKIIHEAGYS EEECKQYKAV VYSNTIQSII DATA SEQUENCE AIIRAMGRLK IDFGDAARAD DARQLFVLAG AAEEGFMTAE LAGVIKRLWK DATA SEQUENCE DSGVQACFNR SREYQLNDSA AYYLNDLDRI AQPNYIPTQQ DVLRTRVKTT DATA SEQUENCE GIVETHFTFK DLHFKMFDVG GQRSERKKWI HCFEGVTAII FCVALSDYDL DATA SEQUENCE VLAEDEEMNR MHESMKLFDS ICNNKWFTDT SIILFLNKKD LFEEKIKKSP DATA SEQUENCE LTICYPEYAG SNTYEEAAAY IQCQFEDLNK RKDTKEIYTH FTCATDAKNV DATA SEQUENCE QFVFDAVTDV IIKNNL 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.439 176.600 -0.268 0.000 1.382 33 E CA 0.000 56.290 56.400 -0.183 0.000 0.976 33 E CB 0.000 29.647 29.700 -0.088 0.000 0.812 34 V N 4.702 124.357 119.914 -0.432 0.000 2.531 34 V HA 0.632 4.753 4.120 0.002 0.000 0.301 34 V C -1.232 174.704 176.094 -0.263 0.000 1.034 34 V CA -0.535 61.530 62.300 -0.392 0.000 0.865 34 V CB 1.584 33.078 31.823 -0.549 0.000 0.995 34 V HN 0.634 nan 8.190 nan 0.000 0.424 35 K N 7.024 127.367 120.400 -0.096 0.000 2.240 35 K HA 0.648 4.969 4.320 0.002 0.000 0.271 35 K C -1.536 175.126 176.600 0.104 0.000 1.018 35 K CA -0.630 55.682 56.287 0.042 0.000 0.874 35 K CB 1.126 33.670 32.500 0.074 0.000 1.098 35 K HN 0.806 nan 8.250 nan 0.000 0.458 36 L N 5.078 126.417 121.223 0.193 0.000 2.341 36 L HA 0.482 4.824 4.340 0.002 0.000 0.278 36 L C -0.916 176.078 176.870 0.207 0.000 1.005 36 L CA -1.322 53.627 54.840 0.181 0.000 0.818 36 L CB 1.523 43.722 42.059 0.233 0.000 1.259 36 L HN 0.524 nan 8.230 nan 0.000 0.418 37 L N 4.442 125.723 121.223 0.097 0.000 2.325 37 L HA 0.522 4.863 4.340 0.002 0.000 0.281 37 L C -0.832 176.013 176.870 -0.043 0.000 1.004 37 L CA -0.174 54.706 54.840 0.067 0.000 0.823 37 L CB 1.475 43.536 42.059 0.002 0.000 1.236 37 L HN 0.426 nan 8.230 nan 0.000 0.415 38 L N 6.435 127.628 121.223 -0.050 0.000 2.265 38 L HA 0.476 4.818 4.340 0.002 0.000 0.288 38 L C -0.420 176.286 176.870 -0.274 0.000 1.058 38 L CA -0.019 54.734 54.840 -0.144 0.000 0.809 38 L CB 0.737 42.737 42.059 -0.099 0.000 1.179 38 L HN 0.543 nan 8.230 nan 0.000 0.429 39 L N 2.613 123.610 121.223 -0.377 0.000 2.309 39 L HA 0.985 5.326 4.340 0.002 0.000 0.261 39 L C 0.133 176.523 176.870 -0.800 0.000 1.021 39 L CA -0.824 53.634 54.840 -0.636 0.000 0.823 39 L CB 2.272 44.023 42.059 -0.512 0.000 1.366 39 L HN 0.719 nan 8.230 nan 0.000 0.423 40 G N 0.184 108.546 108.800 -0.729 0.000 2.321 40 G HA2 0.379 4.341 3.960 0.002 0.000 0.339 40 G HA3 0.379 4.341 3.960 0.002 0.000 0.339 40 G C -1.171 173.763 174.900 0.057 0.000 1.518 40 G CA -0.314 44.399 45.100 -0.645 0.000 0.994 40 G HN 0.830 nan 8.290 nan 0.000 0.668 41 A N -0.142 122.759 122.820 0.135 0.000 2.429 41 A HA 0.704 5.025 4.320 0.002 0.000 0.242 41 A C 1.489 179.155 177.584 0.137 0.000 1.088 41 A CA 0.965 53.126 52.037 0.206 0.000 0.784 41 A CB -0.054 19.062 19.000 0.194 0.000 1.038 41 A HN 2.443 nan 8.150 nan 0.000 0.501 42 G N -0.952 107.930 108.800 0.136 0.000 2.391 42 G HA2 0.377 4.339 3.960 0.002 0.000 0.234 42 G HA3 0.377 4.339 3.960 0.002 0.000 0.234 42 G C 0.211 175.153 174.900 0.069 0.000 1.284 42 G CA 0.620 45.781 45.100 0.101 0.000 0.873 42 G HN 1.020 nan 8.290 nan 0.000 0.549 43 E N -0.342 119.890 120.200 0.053 0.000 2.868 43 E HA -0.286 4.065 4.350 0.002 0.000 0.278 43 E C 1.642 178.257 176.600 0.024 0.000 1.009 43 E CA 0.743 57.165 56.400 0.037 0.000 0.856 43 E CB -1.462 28.260 29.700 0.038 0.000 1.428 43 E HN 0.692 nan 8.360 nan 0.000 0.423 44 S N -1.388 114.319 115.700 0.013 0.000 2.528 44 S HA 0.275 4.746 4.470 0.002 0.000 0.219 44 S C 1.551 176.143 174.600 -0.013 0.000 0.985 44 S CA 0.621 58.816 58.200 -0.008 0.000 0.914 44 S CB 1.019 64.191 63.200 -0.046 0.000 0.776 44 S HN 0.913 nan 8.310 nan 0.000 0.526 45 G N 1.247 110.041 108.800 -0.010 0.000 2.159 45 G HA2 -0.198 3.763 3.960 0.002 0.000 0.170 45 G HA3 -0.198 3.763 3.960 0.002 0.000 0.170 45 G C 0.679 175.574 174.900 -0.008 0.000 1.007 45 G CA 0.148 45.243 45.100 -0.008 0.000 0.672 45 G HN 0.463 nan 8.290 nan 0.000 0.507 46 K N 0.874 121.260 120.400 -0.024 0.000 2.026 46 K HA -0.035 4.286 4.320 0.002 0.000 0.208 46 K C 2.774 179.363 176.600 -0.018 0.000 1.048 46 K CA 1.819 58.086 56.287 -0.035 0.000 0.929 46 K CB -0.225 32.235 32.500 -0.067 0.000 0.713 46 K HN 0.567 nan 8.250 nan 0.000 0.439 47 S N 0.210 115.905 115.700 -0.008 0.000 2.489 47 S HA -0.040 4.431 4.470 0.002 0.000 0.228 47 S C 1.785 176.378 174.600 -0.013 0.000 0.995 47 S CA 1.025 59.226 58.200 0.002 0.000 0.934 47 S CB -0.169 63.046 63.200 0.024 0.000 0.771 47 S HN 0.131 nan 8.310 nan 0.000 0.522 48 T N 2.964 117.502 114.554 -0.028 0.000 2.896 48 T HA 0.155 4.506 4.350 0.002 0.000 0.263 48 T C 1.673 176.334 174.700 -0.066 0.000 1.050 48 T CA 0.905 62.972 62.100 -0.056 0.000 1.140 48 T CB -0.222 68.608 68.868 -0.065 0.000 0.877 48 T HN 0.308 nan 8.240 nan 0.000 0.457 49 I N 1.397 121.942 120.570 -0.041 0.000 2.208 49 I HA -0.123 4.048 4.170 0.002 0.000 0.245 49 I C 2.504 178.553 176.117 -0.112 0.000 1.097 49 I CA 1.109 62.380 61.300 -0.048 0.000 1.363 49 I CB -1.301 36.729 38.000 0.050 0.000 1.051 49 I HN 0.127 nan 8.210 nan 0.000 0.413 50 V N 1.109 120.979 119.914 -0.073 0.000 2.343 50 V HA -0.267 3.854 4.120 0.002 0.000 0.247 50 V C 2.506 178.542 176.094 -0.097 0.000 1.051 50 V CA 1.643 63.896 62.300 -0.078 0.000 1.036 50 V CB -0.675 31.139 31.823 -0.015 0.000 0.654 50 V HN 0.412 nan 8.190 nan 0.000 0.451 51 K N -0.566 119.807 120.400 -0.045 0.000 2.063 51 K HA -0.207 4.114 4.320 0.002 0.000 0.208 51 K C 2.291 178.834 176.600 -0.094 0.000 1.048 51 K CA 1.269 57.566 56.287 0.017 0.000 0.928 51 K CB -0.236 32.277 32.500 0.021 0.000 0.713 51 K HN 0.405 nan 8.250 nan 0.000 0.442 52 Q N 0.048 119.742 119.800 -0.176 0.000 2.124 52 Q HA -0.082 4.260 4.340 0.002 0.000 0.202 52 Q C 2.145 177.885 176.000 -0.433 0.000 0.977 52 Q CA 1.112 56.758 55.803 -0.261 0.000 0.850 52 Q CB -0.067 28.521 28.738 -0.248 0.000 0.901 52 Q HN 0.349 nan 8.270 nan 0.000 0.429 53 M N 0.676 119.954 119.600 -0.537 0.000 2.067 53 M HA -0.163 4.318 4.480 0.002 0.000 0.260 53 M C 2.034 177.874 176.300 -0.768 0.000 1.069 53 M CA 1.375 56.142 55.300 -0.888 0.000 1.117 53 M CB -1.065 30.870 32.600 -1.107 0.000 1.334 53 M HN 0.065 nan 8.290 nan 0.000 0.407 54 K N 0.900 121.003 120.400 -0.495 0.000 2.044 54 K HA -0.143 4.178 4.320 0.002 0.000 0.210 54 K C 1.891 178.266 176.600 -0.375 0.000 1.049 54 K CA 1.483 57.545 56.287 -0.375 0.000 0.927 54 K CB -0.435 31.861 32.500 -0.340 0.000 0.713 54 K HN 0.349 nan 8.250 nan 0.000 0.443 55 I N 0.465 120.833 120.570 -0.337 0.000 2.202 55 I HA -0.285 3.887 4.170 0.002 0.000 0.242 55 I C 2.325 178.245 176.117 -0.328 0.000 1.091 55 I CA 1.148 62.285 61.300 -0.272 0.000 1.368 55 I CB -0.175 37.726 38.000 -0.164 0.000 1.058 55 I HN 0.093 nan 8.210 nan 0.000 0.410 56 I N -0.390 119.887 120.570 -0.489 0.000 2.333 56 I HA -0.224 3.947 4.170 0.002 0.000 0.246 56 I C 2.146 177.864 176.117 -0.664 0.000 1.106 56 I CA 1.457 62.380 61.300 -0.629 0.000 1.411 56 I CB -0.357 37.099 38.000 -0.906 0.000 1.082 56 I HN 0.213 nan 8.210 nan 0.000 0.420 57 H N -1.162 117.663 119.070 -0.407 0.000 2.553 57 H HA 0.070 4.627 4.556 0.001 0.000 0.276 57 H C 1.739 176.994 175.328 -0.122 0.000 0.979 57 H CA 0.292 56.169 56.048 -0.284 0.000 1.268 57 H CB 0.664 30.195 29.762 -0.385 0.000 1.450 57 H HN 0.151 nan 8.280 nan 0.000 0.527 58 E N 0.522 120.668 120.200 -0.089 0.000 2.068 58 E HA 0.363 4.714 4.350 0.002 0.000 0.201 58 E C 0.459 177.015 176.600 -0.073 0.000 0.947 58 E CA 0.885 57.258 56.400 -0.044 0.000 0.909 58 E CB 0.438 30.086 29.700 -0.086 0.000 1.015 58 E HN 0.215 nan 8.360 nan 0.000 0.484 59 A N -0.635 122.104 122.820 -0.134 0.000 2.604 59 A HA 0.550 4.871 4.320 0.002 0.000 0.206 59 A C 0.211 177.713 177.584 -0.136 0.000 1.959 59 A CA 0.292 52.256 52.037 -0.122 0.000 1.535 59 A CB -0.593 18.365 19.000 -0.069 0.000 0.924 59 A HN 0.720 nan 8.150 nan 0.000 0.640 60 G N -1.027 107.652 108.800 -0.201 0.000 2.587 60 G HA2 0.192 4.154 3.960 0.002 0.000 0.686 60 G HA3 0.192 4.154 3.960 0.002 0.000 0.686 60 G C -0.787 173.983 174.900 -0.217 0.000 1.236 60 G CA -0.749 44.254 45.100 -0.162 0.000 0.820 60 G HN 0.898 nan 8.290 nan 0.000 0.645 61 Y N 1.568 121.821 120.300 -0.077 0.000 2.402 61 Y HA 0.443 4.995 4.550 0.003 0.000 0.333 61 Y C 1.687 177.562 175.900 -0.041 0.000 1.076 61 Y CA 0.625 58.695 58.100 -0.050 0.000 1.299 61 Y CB 1.042 39.465 38.460 -0.062 0.000 1.197 61 Y HN 0.892 nan 8.280 nan 0.000 0.517 62 S N 1.357 117.101 115.700 0.073 0.000 2.596 62 S HA -0.006 4.466 4.470 0.002 0.000 0.260 62 S C 1.342 175.972 174.600 0.050 0.000 1.336 62 S CA -0.316 57.906 58.200 0.036 0.000 0.993 62 S CB 0.905 64.113 63.200 0.014 0.000 0.923 62 S HN 0.882 nan 8.310 nan 0.000 0.567 63 E N 0.647 120.854 120.200 0.012 0.000 2.097 63 E HA -0.262 4.089 4.350 0.002 0.000 0.196 63 E C 1.543 178.137 176.600 -0.010 0.000 1.000 63 E CA 1.846 58.239 56.400 -0.011 0.000 0.804 63 E CB -0.211 29.475 29.700 -0.022 0.000 0.740 63 E HN 0.795 nan 8.360 nan 0.000 0.454 64 E N 0.527 120.728 120.200 0.001 0.000 2.106 64 E HA -0.161 4.190 4.350 0.002 0.000 0.192 64 E C 1.900 178.509 176.600 0.015 0.000 0.984 64 E CA 1.297 57.694 56.400 -0.005 0.000 0.806 64 E CB -0.037 29.660 29.700 -0.005 0.000 0.750 64 E HN 0.359 nan 8.360 nan 0.000 0.458 65 E N -0.332 119.913 120.200 0.075 0.000 2.047 65 E HA -0.147 4.204 4.350 0.002 0.000 0.191 65 E C 2.048 178.764 176.600 0.194 0.000 0.987 65 E CA 1.155 57.657 56.400 0.170 0.000 0.799 65 E CB -0.138 29.762 29.700 0.334 0.000 0.752 65 E HN 0.258 nan 8.360 nan 0.000 0.449 66 C N 1.127 120.502 119.300 0.125 0.000 2.413 66 C HA -0.138 4.324 4.460 0.002 0.000 0.276 66 C C 2.388 177.356 174.990 -0.037 0.000 1.248 66 C CA 0.752 59.789 59.018 0.032 0.000 1.742 66 C CB -0.649 27.056 27.740 -0.058 0.000 2.017 66 C HN 0.389 nan 8.230 nan 0.000 0.481 67 K N 0.098 120.449 120.400 -0.081 0.000 2.103 67 K HA -0.184 4.137 4.320 0.002 0.000 0.207 67 K C 2.228 178.741 176.600 -0.145 0.000 1.048 67 K CA 1.129 57.331 56.287 -0.142 0.000 0.930 67 K CB -0.229 32.199 32.500 -0.119 0.000 0.716 67 K HN 0.475 nan 8.250 nan 0.000 0.444 68 Q N -0.133 119.596 119.800 -0.118 0.000 2.152 68 Q HA -0.181 4.160 4.340 0.002 0.000 0.206 68 Q C 1.709 177.533 176.000 -0.293 0.000 0.985 68 Q CA 1.703 57.382 55.803 -0.207 0.000 0.863 68 Q CB -0.324 28.269 28.738 -0.241 0.000 0.904 68 Q HN 0.512 nan 8.270 nan 0.000 0.422 69 Y N 0.309 120.500 120.300 -0.183 0.000 2.546 69 Y HA 0.019 4.570 4.550 0.002 0.000 0.287 69 Y C 2.211 177.970 175.900 -0.236 0.000 1.158 69 Y CA 0.330 58.313 58.100 -0.196 0.000 1.307 69 Y CB 0.070 38.397 38.460 -0.220 0.000 1.036 69 Y HN 0.035 nan 8.280 nan 0.000 0.532 70 K N 0.731 121.027 120.400 -0.173 0.000 2.059 70 K HA -0.274 4.047 4.320 0.002 0.000 0.212 70 K C 2.246 178.587 176.600 -0.431 0.000 1.050 70 K CA 1.551 57.629 56.287 -0.349 0.000 0.927 70 K CB -0.256 32.008 32.500 -0.393 0.000 0.714 70 K HN 0.314 nan 8.250 nan 0.000 0.447 71 A N 0.298 122.954 122.820 -0.273 0.000 2.015 71 A HA -0.072 4.249 4.320 0.002 0.000 0.219 71 A C 2.146 179.671 177.584 -0.097 0.000 1.163 71 A CA 1.356 53.296 52.037 -0.161 0.000 0.646 71 A CB -0.292 18.637 19.000 -0.118 0.000 0.806 71 A HN 0.185 nan 8.150 nan 0.000 0.448 72 V N -0.626 119.226 119.914 -0.103 0.000 2.379 72 V HA -0.185 3.936 4.120 0.002 0.000 0.245 72 V C 2.528 178.569 176.094 -0.087 0.000 1.044 72 V CA 1.741 64.014 62.300 -0.045 0.000 1.036 72 V CB -0.794 31.043 31.823 0.024 0.000 0.664 72 V HN 0.347 nan 8.190 nan 0.000 0.453 73 V N -0.765 119.048 119.914 -0.168 0.000 2.287 73 V HA -0.280 3.841 4.120 0.002 0.000 0.248 73 V C 2.351 178.277 176.094 -0.279 0.000 1.053 73 V CA 2.170 64.239 62.300 -0.385 0.000 1.027 73 V CB -0.774 30.862 31.823 -0.311 0.000 0.646 73 V HN 0.485 nan 8.190 nan 0.000 0.447 74 Y N 0.189 120.373 120.300 -0.194 0.000 2.242 74 Y HA -0.139 4.412 4.550 0.002 0.000 0.291 74 Y C 2.933 178.751 175.900 -0.136 0.000 1.137 74 Y CA 1.089 59.088 58.100 -0.168 0.000 1.181 74 Y CB -1.240 37.162 38.460 -0.097 0.000 0.989 74 Y HN 0.297 nan 8.280 nan 0.000 0.527 75 S N 0.153 115.893 115.700 0.067 0.000 2.356 75 S HA -0.219 4.253 4.470 0.002 0.000 0.223 75 S C 1.886 176.492 174.600 0.010 0.000 1.032 75 S CA 1.722 59.941 58.200 0.032 0.000 1.005 75 S CB -0.553 62.661 63.200 0.024 0.000 0.867 75 S HN 0.611 nan 8.310 nan 0.000 0.449 76 N N -0.264 118.426 118.700 -0.017 0.000 2.104 76 N HA -0.103 4.638 4.740 0.002 0.000 0.190 76 N C 1.667 177.187 175.510 0.015 0.000 1.024 76 N CA 1.784 54.844 53.050 0.017 0.000 0.853 76 N CB -0.284 38.220 38.487 0.028 0.000 1.008 76 N HN 0.445 nan 8.380 nan 0.000 0.424 77 T N 1.580 116.089 114.554 -0.075 0.000 2.737 77 T HA -0.033 4.318 4.350 0.002 0.000 0.265 77 T C 1.926 176.589 174.700 -0.061 0.000 1.038 77 T CA 0.652 62.712 62.100 -0.066 0.000 1.144 77 T CB -0.006 68.785 68.868 -0.128 0.000 0.866 77 T HN 0.177 nan 8.240 nan 0.000 0.434 78 I N 1.602 122.140 120.570 -0.053 0.000 2.353 78 I HA -0.138 4.033 4.170 0.002 0.000 0.248 78 I C 2.738 178.845 176.117 -0.017 0.000 1.119 78 I CA 1.271 62.536 61.300 -0.058 0.000 1.417 78 I CB -1.140 36.827 38.000 -0.055 0.000 1.078 78 I HN 0.431 nan 8.210 nan 0.000 0.421 79 Q N 1.132 120.944 119.800 0.019 0.000 2.084 79 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 79 Q C 2.223 178.268 176.000 0.075 0.000 0.978 79 Q CA 2.353 58.188 55.803 0.055 0.000 0.844 79 Q CB -0.006 28.772 28.738 0.066 0.000 0.898 79 Q HN 0.313 nan 8.270 nan 0.000 0.426 80 S N 0.605 116.347 115.700 0.070 0.000 2.356 80 S HA -0.139 4.332 4.470 0.002 0.000 0.223 80 S C 1.818 176.480 174.600 0.104 0.000 1.032 80 S CA 1.237 59.496 58.200 0.100 0.000 1.005 80 S CB -0.323 62.918 63.200 0.069 0.000 0.867 80 S HN 0.443 nan 8.310 nan 0.000 0.449 81 I N 1.930 122.523 120.570 0.038 0.000 2.252 81 I HA -0.083 4.088 4.170 0.002 0.000 0.245 81 I C 1.817 177.975 176.117 0.070 0.000 1.102 81 I CA 1.069 62.403 61.300 0.057 0.000 1.385 81 I CB -0.371 37.623 38.000 -0.010 0.000 1.064 81 I HN 0.264 nan 8.210 nan 0.000 0.414 82 I N 0.292 120.882 120.570 0.033 0.000 2.226 82 I HA -0.300 3.872 4.170 0.002 0.000 0.245 82 I C 2.555 178.743 176.117 0.119 0.000 1.100 82 I CA 1.306 62.651 61.300 0.075 0.000 1.374 82 I CB -0.716 37.341 38.000 0.095 0.000 1.057 82 I HN 0.256 nan 8.210 nan 0.000 0.413 83 A N 1.012 123.905 122.820 0.121 0.000 1.933 83 A HA -0.168 4.153 4.320 0.002 0.000 0.218 83 A C 2.256 179.864 177.584 0.040 0.000 1.175 83 A CA 1.525 53.636 52.037 0.122 0.000 0.628 83 A CB -0.721 18.401 19.000 0.204 0.000 0.814 83 A HN 0.412 nan 8.150 nan 0.000 0.444 84 I N -0.694 119.947 120.570 0.119 0.000 2.233 84 I HA -0.182 3.989 4.170 0.002 0.000 0.243 84 I C 2.215 178.317 176.117 -0.025 0.000 1.093 84 I CA 1.041 62.387 61.300 0.077 0.000 1.380 84 I CB -0.322 37.857 38.000 0.299 0.000 1.067 84 I HN 0.245 nan 8.210 nan 0.000 0.413 85 I N 0.666 121.275 120.570 0.064 0.000 2.208 85 I HA -0.322 3.849 4.170 0.002 0.000 0.245 85 I C 2.792 178.914 176.117 0.008 0.000 1.097 85 I CA 1.394 62.734 61.300 0.068 0.000 1.363 85 I CB -0.413 37.706 38.000 0.198 0.000 1.051 85 I HN 0.204 nan 8.210 nan 0.000 0.413 86 R N 1.346 121.853 120.500 0.010 0.000 2.070 86 R HA -0.200 4.141 4.340 0.002 0.000 0.233 86 R C 2.404 178.617 176.300 -0.145 0.000 1.137 86 R CA 1.784 57.865 56.100 -0.032 0.000 0.945 86 R CB -0.371 29.930 30.300 0.002 0.000 0.845 86 R HN 0.332 nan 8.270 nan 0.000 0.430 87 A N 0.957 123.586 122.820 -0.318 0.000 1.940 87 A HA -0.205 4.116 4.320 0.002 0.000 0.219 87 A C 2.247 179.666 177.584 -0.276 0.000 1.176 87 A CA 1.844 53.600 52.037 -0.468 0.000 0.631 87 A CB -0.529 17.742 19.000 -1.215 0.000 0.814 87 A HN 0.443 nan 8.150 nan 0.000 0.446 88 M N -0.638 118.826 119.600 -0.227 0.000 2.144 88 M HA -0.153 4.328 4.480 0.002 0.000 0.260 88 M C 2.266 178.472 176.300 -0.157 0.000 1.067 88 M CA 1.482 56.668 55.300 -0.190 0.000 1.095 88 M CB -0.596 31.843 32.600 -0.269 0.000 1.365 88 M HN 0.529 nan 8.290 nan 0.000 0.406 89 G N 0.092 108.814 108.800 -0.130 0.000 2.414 89 G HA2 -0.193 3.768 3.960 0.002 0.000 0.215 89 G HA3 -0.193 3.768 3.960 0.002 0.000 0.215 89 G C 1.557 176.414 174.900 -0.072 0.000 1.188 89 G CA 0.616 45.663 45.100 -0.089 0.000 0.783 89 G HN 0.368 nan 8.290 nan 0.000 0.537 90 R N -0.222 120.234 120.500 -0.074 0.000 2.103 90 R HA 0.007 4.348 4.340 0.002 0.000 0.242 90 R C 2.249 178.524 176.300 -0.041 0.000 1.142 90 R CA 1.151 57.221 56.100 -0.051 0.000 0.960 90 R CB -0.362 29.909 30.300 -0.048 0.000 0.858 90 R HN 0.341 nan 8.270 nan 0.000 0.439 91 L N -0.096 121.093 121.223 -0.056 0.000 2.607 91 L HA 0.159 4.500 4.340 0.002 0.000 0.228 91 L C -0.117 176.730 176.870 -0.038 0.000 1.123 91 L CA -0.233 54.587 54.840 -0.033 0.000 0.890 91 L CB 0.222 42.269 42.059 -0.020 0.000 1.103 91 L HN -0.021 nan 8.230 nan 0.000 0.468 92 K N 1.306 121.673 120.400 -0.054 0.000 3.419 92 K HA -0.153 4.168 4.320 0.002 0.000 0.272 92 K C -0.706 175.857 176.600 -0.062 0.000 0.973 92 K CA 0.657 56.912 56.287 -0.055 0.000 0.749 92 K CB -1.545 30.935 32.500 -0.033 0.000 1.403 92 K HN 0.266 nan 8.250 nan 0.000 0.456 93 I N 1.353 121.866 120.570 -0.095 0.000 2.339 93 I HA 0.170 4.341 4.170 0.002 0.000 0.290 93 I C 0.474 176.489 176.117 -0.170 0.000 0.994 93 I CA -0.904 60.334 61.300 -0.103 0.000 1.191 93 I CB 1.177 39.122 38.000 -0.092 0.000 1.343 93 I HN 0.114 nan 8.210 nan 0.000 0.458 94 D N 5.614 125.941 120.400 -0.121 0.000 2.362 94 D HA 0.183 4.824 4.640 0.002 0.000 0.242 94 D C -0.084 176.132 176.300 -0.140 0.000 1.132 94 D CA 0.028 53.953 54.000 -0.125 0.000 0.907 94 D CB 0.785 41.576 40.800 -0.015 0.000 1.195 94 D HN 0.066 nan 8.370 nan 0.000 0.429 95 F N 0.416 120.374 119.950 0.014 0.000 2.589 95 F HA 0.125 4.654 4.527 0.002 0.000 0.352 95 F C 1.945 177.747 175.800 0.004 0.000 1.168 95 F CA 0.131 58.138 58.000 0.012 0.000 1.353 95 F CB 0.282 39.290 39.000 0.014 0.000 1.116 95 F HN 0.391 nan 8.300 nan 0.000 0.608 96 G N 0.674 109.602 108.800 0.213 0.000 2.404 96 G HA2 -0.105 3.856 3.960 0.002 0.000 0.215 96 G HA3 -0.105 3.856 3.960 0.002 0.000 0.215 96 G C -0.017 174.937 174.900 0.091 0.000 1.174 96 G CA 0.434 45.599 45.100 0.109 0.000 0.780 96 G HN 0.534 nan 8.290 nan 0.000 0.537 97 D N -0.201 120.253 120.400 0.091 0.000 2.278 97 D HA 0.497 5.138 4.640 0.002 0.000 0.245 97 D C 0.954 177.274 176.300 0.034 0.000 1.052 97 D CA -0.143 53.881 54.000 0.040 0.000 0.834 97 D CB 1.917 42.716 40.800 -0.002 0.000 1.194 97 D HN 0.068 nan 8.370 nan 0.000 0.481 98 A N 1.937 124.778 122.820 0.034 0.000 2.121 98 A HA -0.021 4.300 4.320 0.002 0.000 0.218 98 A C 1.919 179.476 177.584 -0.045 0.000 1.154 98 A CA 1.546 53.605 52.037 0.037 0.000 0.679 98 A CB -0.166 18.858 19.000 0.040 0.000 0.795 98 A HN 0.600 nan 8.150 nan 0.000 0.458 99 A N -0.302 122.475 122.820 -0.072 0.000 2.067 99 A HA -0.082 4.239 4.320 0.002 0.000 0.219 99 A C 2.030 179.498 177.584 -0.194 0.000 1.158 99 A CA 0.906 52.883 52.037 -0.099 0.000 0.661 99 A CB -0.354 18.603 19.000 -0.072 0.000 0.801 99 A HN 0.364 nan 8.150 nan 0.000 0.452 100 R N -0.019 120.286 120.500 -0.324 0.000 2.193 100 R HA -0.078 4.263 4.340 0.002 0.000 0.229 100 R C 2.222 178.024 176.300 -0.831 0.000 1.110 100 R CA 1.162 56.887 56.100 -0.625 0.000 0.988 100 R CB -1.171 28.598 30.300 -0.885 0.000 0.871 100 R HN 0.545 nan 8.270 nan 0.000 0.458 101 A N 1.493 123.962 122.820 -0.584 0.000 1.908 101 A HA -0.200 4.122 4.320 0.002 0.000 0.218 101 A C 1.654 179.174 177.584 -0.106 0.000 1.181 101 A CA 1.875 53.777 52.037 -0.226 0.000 0.627 101 A CB -0.295 18.718 19.000 0.022 0.000 0.818 101 A HN 0.148 nan 8.150 nan 0.000 0.445 102 D N -0.028 120.304 120.400 -0.113 0.000 2.123 102 D HA -0.089 4.552 4.640 0.002 0.000 0.200 102 D C 1.411 177.666 176.300 -0.075 0.000 0.976 102 D CA 1.151 55.112 54.000 -0.065 0.000 0.831 102 D CB -0.384 40.382 40.800 -0.056 0.000 0.974 102 D HN 0.370 nan 8.370 nan 0.000 0.469 103 D N 0.723 121.043 120.400 -0.134 0.000 2.116 103 D HA -0.150 4.491 4.640 0.002 0.000 0.193 103 D C 2.005 178.249 176.300 -0.094 0.000 0.998 103 D CA 1.437 55.364 54.000 -0.123 0.000 0.836 103 D CB -0.350 40.355 40.800 -0.159 0.000 0.951 103 D HN 0.141 nan 8.370 nan 0.000 0.449 104 A N 1.061 123.819 122.820 -0.102 0.000 1.940 104 A HA -0.225 4.096 4.320 0.002 0.000 0.219 104 A C 2.196 179.887 177.584 0.178 0.000 1.176 104 A CA 1.479 53.549 52.037 0.055 0.000 0.631 104 A CB -0.455 18.697 19.000 0.253 0.000 0.814 104 A HN 0.151 nan 8.150 nan 0.000 0.446 105 R N -1.151 119.436 120.500 0.145 0.000 2.070 105 R HA -0.134 4.207 4.340 0.002 0.000 0.233 105 R C 2.415 178.799 176.300 0.140 0.000 1.137 105 R CA 1.463 57.672 56.100 0.181 0.000 0.945 105 R CB -0.342 30.012 30.300 0.090 0.000 0.845 105 R HN 0.444 nan 8.270 nan 0.000 0.430 106 Q N 0.760 120.586 119.800 0.043 0.000 2.170 106 Q HA -0.146 4.196 4.340 0.002 0.000 0.203 106 Q C 2.148 178.132 176.000 -0.027 0.000 0.976 106 Q CA 1.055 56.863 55.803 0.007 0.000 0.858 106 Q CB -0.364 28.360 28.738 -0.025 0.000 0.907 106 Q HN 0.222 nan 8.270 nan 0.000 0.433 107 L N -0.137 121.033 121.223 -0.089 0.000 1.990 107 L HA -0.198 4.143 4.340 0.002 0.000 0.213 107 L C 1.943 178.646 176.870 -0.278 0.000 1.072 107 L CA 1.857 56.553 54.840 -0.240 0.000 0.755 107 L CB -0.713 41.112 42.059 -0.391 0.000 0.889 107 L HN 0.058 nan 8.230 nan 0.000 0.432 108 F N -1.315 118.641 119.950 0.010 0.000 2.186 108 F HA -0.113 4.416 4.527 0.002 0.000 0.299 108 F C 2.375 178.179 175.800 0.005 0.000 1.090 108 F CA 1.363 59.370 58.000 0.012 0.000 1.307 108 F CB -1.058 37.953 39.000 0.019 0.000 1.019 108 F HN -0.111 nan 8.300 nan 0.000 0.489 109 V N 0.234 120.243 119.914 0.159 0.000 2.343 109 V HA -0.269 3.852 4.120 0.002 0.000 0.247 109 V C 2.098 178.215 176.094 0.038 0.000 1.051 109 V CA 1.659 64.008 62.300 0.082 0.000 1.036 109 V CB -0.611 31.244 31.823 0.054 0.000 0.654 109 V HN 0.326 nan 8.190 nan 0.000 0.451 110 L N -0.395 120.831 121.223 0.005 0.000 2.567 110 L HA 0.229 4.570 4.340 0.002 0.000 0.225 110 L C 2.403 179.257 176.870 -0.027 0.000 1.119 110 L CA 0.602 55.430 54.840 -0.020 0.000 0.871 110 L CB -0.468 41.565 42.059 -0.044 0.000 1.036 110 L HN 0.280 nan 8.230 nan 0.000 0.459 111 A N 0.581 123.386 122.820 -0.025 0.000 2.015 111 A HA -0.036 4.285 4.320 0.002 0.000 0.219 111 A C 2.354 179.945 177.584 0.011 0.000 1.163 111 A CA 1.399 53.416 52.037 -0.034 0.000 0.646 111 A CB -0.794 18.173 19.000 -0.055 0.000 0.806 111 A HN 0.404 nan 8.150 nan 0.000 0.448 112 G N -0.228 108.594 108.800 0.037 0.000 2.422 112 G HA2 -0.008 3.953 3.960 0.002 0.000 0.218 112 G HA3 -0.008 3.953 3.960 0.002 0.000 0.218 112 G C 1.715 176.660 174.900 0.075 0.000 1.146 112 G CA 1.277 46.410 45.100 0.055 0.000 0.769 112 G HN 0.755 nan 8.290 nan 0.000 0.547 113 A N 1.285 124.145 122.820 0.067 0.000 1.927 113 A HA 0.087 4.409 4.320 0.002 0.000 0.220 113 A C 2.809 180.507 177.584 0.191 0.000 1.185 113 A CA 2.567 54.679 52.037 0.124 0.000 0.639 113 A CB -0.815 18.223 19.000 0.063 0.000 0.820 113 A HN 0.854 nan 8.150 nan 0.000 0.451 114 A N -0.521 122.350 122.820 0.085 0.000 1.930 114 A HA -0.133 4.188 4.320 0.002 0.000 0.217 114 A C 1.985 179.660 177.584 0.151 0.000 1.175 114 A CA 1.719 53.800 52.037 0.073 0.000 0.627 114 A CB -0.534 18.436 19.000 -0.049 0.000 0.815 114 A HN 0.709 nan 8.150 nan 0.000 0.443 115 E N -0.114 120.149 120.200 0.106 0.000 2.209 115 E HA -0.209 4.142 4.350 0.002 0.000 0.196 115 E C 1.033 177.686 176.600 0.089 0.000 0.993 115 E CA 1.355 57.807 56.400 0.087 0.000 0.819 115 E CB -0.005 29.737 29.700 0.070 0.000 0.745 115 E HN 0.521 nan 8.360 nan 0.000 0.477 116 E N -0.867 119.423 120.200 0.150 0.000 2.479 116 E HA 0.094 4.445 4.350 0.002 0.000 0.193 116 E C 0.973 177.530 176.600 -0.072 0.000 1.049 116 E CA 0.682 57.175 56.400 0.155 0.000 0.870 116 E CB 1.032 30.944 29.700 0.353 0.000 0.944 116 E HN 0.416 nan 8.360 nan 0.000 0.492 117 G N 0.920 109.693 108.800 -0.045 0.000 2.134 117 G HA2 -0.226 3.736 3.960 0.002 0.000 0.209 117 G HA3 -0.226 3.736 3.960 0.002 0.000 0.209 117 G C -0.154 174.617 174.900 -0.215 0.000 0.993 117 G CA -0.316 44.659 45.100 -0.208 0.000 0.669 117 G HN 0.155 nan 8.290 nan 0.000 0.519 118 F N -0.853 119.252 119.950 0.258 0.000 2.561 118 F HA 0.859 5.387 4.527 0.002 0.000 0.321 118 F C 0.284 176.053 175.800 -0.050 0.000 1.065 118 F CA -1.296 56.797 58.000 0.155 0.000 0.934 118 F CB 2.269 41.307 39.000 0.063 0.000 1.215 118 F HN 0.039 nan 8.300 nan 0.000 0.471 119 M N 2.918 122.552 119.600 0.057 0.000 2.150 119 M HA 0.301 4.783 4.480 0.002 0.000 0.255 119 M C -0.536 175.710 176.300 -0.089 0.000 0.963 119 M CA -0.352 54.806 55.300 -0.237 0.000 1.033 119 M CB 0.984 33.180 32.600 -0.674 0.000 2.007 119 M HN 0.674 nan 8.290 nan 0.000 0.462 120 T N 1.353 115.868 114.554 -0.065 0.000 2.766 120 T HA 0.607 4.958 4.350 0.002 0.000 0.295 120 T C 1.213 175.876 174.700 -0.062 0.000 1.024 120 T CA -0.090 61.985 62.100 -0.042 0.000 1.018 120 T CB 0.950 69.792 68.868 -0.042 0.000 1.002 120 T HN 0.770 nan 8.240 nan 0.000 0.532 121 A N -0.354 122.440 122.820 -0.042 0.000 1.969 121 A HA -0.032 4.290 4.320 0.002 0.000 0.218 121 A C 2.309 179.861 177.584 -0.054 0.000 1.169 121 A CA 1.594 53.604 52.037 -0.045 0.000 0.635 121 A CB -1.002 17.981 19.000 -0.029 0.000 0.810 121 A HN 1.014 nan 8.150 nan 0.000 0.445 122 E N -0.682 119.486 120.200 -0.052 0.000 2.072 122 E HA -0.166 4.185 4.350 0.002 0.000 0.191 122 E C 1.895 178.454 176.600 -0.068 0.000 0.985 122 E CA 1.186 57.554 56.400 -0.053 0.000 0.801 122 E CB -0.127 29.546 29.700 -0.046 0.000 0.750 122 E HN 0.478 nan 8.360 nan 0.000 0.452 123 L N 0.782 121.955 121.223 -0.083 0.000 2.056 123 L HA -0.036 4.305 4.340 0.002 0.000 0.207 123 L C 2.240 179.037 176.870 -0.122 0.000 1.078 123 L CA 2.039 56.814 54.840 -0.107 0.000 0.749 123 L CB -0.714 41.271 42.059 -0.124 0.000 0.901 123 L HN 0.111 nan 8.230 nan 0.000 0.433 124 A N -0.288 122.455 122.820 -0.130 0.000 1.892 124 A HA -0.181 4.141 4.320 0.002 0.000 0.218 124 A C 2.356 179.889 177.584 -0.084 0.000 1.188 124 A CA 1.950 53.913 52.037 -0.124 0.000 0.631 124 A CB -1.723 17.205 19.000 -0.119 0.000 0.822 124 A HN 0.544 nan 8.150 nan 0.000 0.447 125 G N -0.759 108.001 108.800 -0.067 0.000 2.446 125 G HA2 -0.132 3.829 3.960 0.002 0.000 0.217 125 G HA3 -0.132 3.829 3.960 0.002 0.000 0.217 125 G C 1.543 176.415 174.900 -0.048 0.000 1.168 125 G CA 1.265 46.335 45.100 -0.049 0.000 0.771 125 G HN 0.340 nan 8.290 nan 0.000 0.551 126 V N 1.283 121.161 119.914 -0.061 0.000 2.255 126 V HA -0.204 3.917 4.120 0.002 0.000 0.247 126 V C 2.827 178.888 176.094 -0.054 0.000 1.051 126 V CA 1.854 64.114 62.300 -0.066 0.000 1.018 126 V CB -0.400 31.375 31.823 -0.081 0.000 0.641 126 V HN 0.420 nan 8.190 nan 0.000 0.445 127 I N -0.749 119.783 120.570 -0.063 0.000 2.286 127 I HA -0.248 3.923 4.170 0.002 0.000 0.248 127 I C 2.576 178.712 176.117 0.031 0.000 1.115 127 I CA 1.580 62.855 61.300 -0.042 0.000 1.392 127 I CB -0.450 37.492 38.000 -0.097 0.000 1.065 127 I HN 0.261 nan 8.210 nan 0.000 0.418 128 K N 0.897 121.307 120.400 0.016 0.000 2.026 128 K HA -0.140 4.181 4.320 0.002 0.000 0.208 128 K C 2.365 179.021 176.600 0.093 0.000 1.048 128 K CA 1.293 57.624 56.287 0.073 0.000 0.929 128 K CB 0.019 32.534 32.500 0.024 0.000 0.713 128 K HN 0.222 nan 8.250 nan 0.000 0.439 129 R N 0.455 120.972 120.500 0.030 0.000 2.073 129 R HA -0.095 4.246 4.340 0.002 0.000 0.234 129 R C 2.435 178.747 176.300 0.020 0.000 1.134 129 R CA 1.208 57.310 56.100 0.003 0.000 0.952 129 R CB -0.425 29.853 30.300 -0.036 0.000 0.850 129 R HN 0.177 nan 8.270 nan 0.000 0.433 130 L N -0.318 120.928 121.223 0.037 0.000 2.013 130 L HA -0.245 4.096 4.340 0.002 0.000 0.212 130 L C 2.504 179.486 176.870 0.187 0.000 1.073 130 L CA 1.493 56.390 54.840 0.095 0.000 0.753 130 L CB -0.580 41.541 42.059 0.104 0.000 0.890 130 L HN 0.479 nan 8.230 nan 0.000 0.432 131 W N 1.425 122.713 121.300 -0.019 0.000 2.402 131 W HA -0.179 4.482 4.660 0.002 0.000 0.286 131 W C 1.972 178.472 176.519 -0.032 0.000 1.221 131 W CA 1.056 58.380 57.345 -0.036 0.000 1.257 131 W CB 0.099 29.516 29.460 -0.072 0.000 1.120 131 W HN 0.110 nan 8.180 nan 0.000 0.551 132 K N 0.302 120.646 120.400 -0.094 0.000 2.486 132 K HA -0.074 4.247 4.320 0.002 0.000 0.194 132 K C 0.652 177.172 176.600 -0.134 0.000 1.033 132 K CA 0.226 56.398 56.287 -0.191 0.000 1.004 132 K CB -0.236 32.218 32.500 -0.078 0.000 0.798 132 K HN 0.009 nan 8.250 nan 0.000 0.495 133 D N 0.471 120.838 120.400 -0.056 0.000 2.382 133 D HA -0.038 4.603 4.640 0.002 0.000 0.245 133 D C 0.976 177.264 176.300 -0.019 0.000 1.120 133 D CA 0.068 54.072 54.000 0.007 0.000 0.890 133 D CB 1.391 42.263 40.800 0.120 0.000 1.201 133 D HN 0.081 nan 8.370 nan 0.000 0.433 134 S N 2.285 117.983 115.700 -0.004 0.000 2.402 134 S HA -0.073 4.398 4.470 0.002 0.000 0.229 134 S C 1.918 176.525 174.600 0.011 0.000 1.021 134 S CA 1.024 59.215 58.200 -0.015 0.000 0.974 134 S CB -0.257 62.939 63.200 -0.007 0.000 0.800 134 S HN 0.599 nan 8.310 nan 0.000 0.484 135 G N 1.414 110.245 108.800 0.051 0.000 2.404 135 G HA2 -0.072 3.890 3.960 0.002 0.000 0.215 135 G HA3 -0.072 3.890 3.960 0.002 0.000 0.215 135 G C 1.446 176.364 174.900 0.030 0.000 1.174 135 G CA 0.873 45.993 45.100 0.033 0.000 0.780 135 G HN 0.457 nan 8.290 nan 0.000 0.537 136 V N 0.675 120.641 119.914 0.086 0.000 2.287 136 V HA -0.222 3.899 4.120 0.002 0.000 0.248 136 V C 3.039 179.186 176.094 0.088 0.000 1.053 136 V CA 1.961 64.329 62.300 0.112 0.000 1.027 136 V CB -0.455 31.482 31.823 0.190 0.000 0.646 136 V HN 0.310 nan 8.190 nan 0.000 0.447 137 Q N -0.133 119.651 119.800 -0.027 0.000 2.096 137 Q HA -0.209 4.133 4.340 0.002 0.000 0.204 137 Q C 2.464 178.516 176.000 0.086 0.000 0.982 137 Q CA 2.046 57.826 55.803 -0.039 0.000 0.850 137 Q CB -0.771 27.869 28.738 -0.163 0.000 0.901 137 Q HN 0.665 nan 8.270 nan 0.000 0.422 138 A N 0.245 123.096 122.820 0.050 0.000 1.940 138 A HA -0.213 4.109 4.320 0.002 0.000 0.219 138 A C 2.482 180.118 177.584 0.087 0.000 1.176 138 A CA 1.661 53.729 52.037 0.052 0.000 0.631 138 A CB -1.065 17.949 19.000 0.024 0.000 0.814 138 A HN 0.525 nan 8.150 nan 0.000 0.446 139 C N -1.943 117.428 119.300 0.119 0.000 2.475 139 C HA 0.055 4.516 4.460 0.002 0.000 0.279 139 C C 2.371 177.551 174.990 0.317 0.000 1.322 139 C CA 0.721 59.841 59.018 0.171 0.000 1.734 139 C CB -1.500 26.294 27.740 0.089 0.000 2.005 139 C HN 0.657 nan 8.230 nan 0.000 0.495 140 F N 2.839 122.908 119.950 0.198 0.000 2.087 140 F HA -0.143 4.385 4.527 0.002 0.000 0.299 140 F C 1.954 177.836 175.800 0.136 0.000 1.100 140 F CA 2.162 60.302 58.000 0.233 0.000 1.226 140 F CB -0.701 38.420 39.000 0.201 0.000 0.983 140 F HN 0.267 nan 8.300 nan 0.000 0.479 141 N N 0.542 119.193 118.700 -0.080 0.000 2.521 141 N HA -0.029 4.712 4.740 0.002 0.000 0.188 141 N C 0.802 176.223 175.510 -0.147 0.000 1.146 141 N CA 0.516 53.446 53.050 -0.200 0.000 0.893 141 N CB -0.204 38.263 38.487 -0.034 0.000 0.975 141 N HN 0.460 nan 8.380 nan 0.000 0.451 142 R N -0.253 120.204 120.500 -0.072 0.000 2.577 142 R HA 0.119 4.460 4.340 0.002 0.000 0.344 142 R C 1.505 177.724 176.300 -0.134 0.000 1.037 142 R CA -0.029 56.050 56.100 -0.035 0.000 1.102 142 R CB 0.349 30.698 30.300 0.082 0.000 1.313 142 R HN 0.120 nan 8.270 nan 0.000 0.561 143 S N 1.247 116.725 115.700 -0.369 0.000 2.440 143 S HA -0.248 4.224 4.470 0.002 0.000 0.238 143 S C 1.919 176.086 174.600 -0.722 0.000 1.010 143 S CA 1.080 58.751 58.200 -0.882 0.000 0.972 143 S CB -0.194 62.611 63.200 -0.657 0.000 0.774 143 S HN 0.471 nan 8.310 nan 0.000 0.501 144 R N 1.444 121.711 120.500 -0.389 0.000 2.241 144 R HA 0.036 4.377 4.340 0.002 0.000 0.224 144 R C 1.607 177.793 176.300 -0.190 0.000 1.101 144 R CA 1.491 57.431 56.100 -0.267 0.000 0.995 144 R CB -0.664 29.513 30.300 -0.205 0.000 0.870 144 R HN 0.508 nan 8.270 nan 0.000 0.463 145 E N 0.138 120.248 120.200 -0.149 0.000 2.418 145 E HA -0.061 4.290 4.350 0.002 0.000 0.197 145 E C -0.280 176.396 176.600 0.128 0.000 1.026 145 E CA 0.822 57.232 56.400 0.017 0.000 0.862 145 E CB -0.003 29.762 29.700 0.109 0.000 0.799 145 E HN 0.577 nan 8.360 nan 0.000 0.518 146 Y N -2.584 117.711 120.300 -0.010 0.000 3.141 146 Y HA 0.473 5.025 4.550 0.002 0.000 0.290 146 Y C -0.866 175.041 175.900 0.011 0.000 1.817 146 Y CA -1.474 56.631 58.100 0.007 0.000 1.067 146 Y CB 0.628 39.101 38.460 0.021 0.000 1.645 146 Y HN -0.406 nan 8.280 nan 0.000 0.470 147 Q N 1.680 121.604 119.800 0.205 0.000 2.368 147 Q HA 0.533 4.874 4.340 0.002 0.000 0.263 147 Q C -1.849 174.233 176.000 0.136 0.000 1.009 147 Q CA -0.427 55.431 55.803 0.090 0.000 0.818 147 Q CB 2.109 30.911 28.738 0.106 0.000 1.239 147 Q HN 0.713 nan 8.270 nan 0.000 0.464 148 L N 3.049 124.286 121.223 0.023 0.000 2.436 148 L HA 0.451 4.792 4.340 0.002 0.000 0.268 148 L C -0.826 176.088 176.870 0.075 0.000 0.974 148 L CA -0.445 54.454 54.840 0.098 0.000 0.826 148 L CB 1.732 43.839 42.059 0.080 0.000 1.291 148 L HN 0.363 nan 8.230 nan 0.000 0.406 149 N N 2.925 121.691 118.700 0.110 0.000 2.356 149 N HA -0.052 4.689 4.740 0.002 0.000 0.252 149 N C 0.483 176.046 175.510 0.088 0.000 1.241 149 N CA 0.227 53.334 53.050 0.094 0.000 0.861 149 N CB 0.593 39.151 38.487 0.117 0.000 1.075 149 N HN 0.625 nan 8.380 nan 0.000 0.461 150 D N 0.607 121.039 120.400 0.053 0.000 2.149 150 D HA -0.100 4.541 4.640 0.002 0.000 0.198 150 D C 0.621 176.947 176.300 0.044 0.000 0.990 150 D CA 1.354 55.379 54.000 0.041 0.000 0.839 150 D CB 0.087 40.892 40.800 0.009 0.000 0.948 150 D HN 0.400 nan 8.370 nan 0.000 0.460 151 S N 0.390 116.096 115.700 0.011 0.000 2.631 151 S HA 0.189 4.660 4.470 0.002 0.000 0.217 151 S C 1.842 176.457 174.600 0.026 0.000 0.958 151 S CA 0.216 58.375 58.200 -0.067 0.000 0.920 151 S CB 0.452 63.509 63.200 -0.238 0.000 0.776 151 S HN 0.279 nan 8.310 nan 0.000 0.517 152 A N 2.321 125.203 122.820 0.104 0.000 1.884 152 A HA -0.126 4.195 4.320 0.002 0.000 0.219 152 A C 2.385 179.882 177.584 -0.145 0.000 1.197 152 A CA 1.942 54.013 52.037 0.055 0.000 0.637 152 A CB -1.219 17.874 19.000 0.154 0.000 0.827 152 A HN 0.585 nan 8.150 nan 0.000 0.450 153 A N -2.014 120.779 122.820 -0.044 0.000 1.930 153 A HA -0.042 4.279 4.320 0.002 0.000 0.217 153 A C 2.126 179.645 177.584 -0.108 0.000 1.175 153 A CA 1.609 53.559 52.037 -0.145 0.000 0.627 153 A CB -0.795 18.310 19.000 0.174 0.000 0.815 153 A HN 0.792 nan 8.150 nan 0.000 0.443 154 Y N -0.637 119.559 120.300 -0.174 0.000 2.128 154 Y HA -0.302 4.249 4.550 0.002 0.000 0.284 154 Y C 2.112 177.857 175.900 -0.258 0.000 1.154 154 Y CA 2.251 60.210 58.100 -0.236 0.000 1.149 154 Y CB -0.423 37.825 38.460 -0.352 0.000 0.976 154 Y HN 0.369 nan 8.280 nan 0.000 0.505 155 Y N -0.407 119.883 120.300 -0.016 0.000 2.243 155 Y HA -0.105 4.446 4.550 0.002 0.000 0.293 155 Y C 2.353 178.045 175.900 -0.346 0.000 1.124 155 Y CA 1.164 59.164 58.100 -0.167 0.000 1.159 155 Y CB -0.764 37.672 38.460 -0.039 0.000 1.008 155 Y HN 0.110 nan 8.280 nan 0.000 0.527 156 L N -0.168 120.833 121.223 -0.370 0.000 2.093 156 L HA -0.222 4.119 4.340 0.002 0.000 0.208 156 L C 1.820 178.307 176.870 -0.638 0.000 1.085 156 L CA 1.075 55.425 54.840 -0.817 0.000 0.755 156 L CB -0.463 40.542 42.059 -1.756 0.000 0.904 156 L HN 0.219 nan 8.230 nan 0.000 0.435 157 N N -0.248 118.247 118.700 -0.342 0.000 2.381 157 N HA -0.142 4.600 4.740 0.002 0.000 0.182 157 N C 0.621 176.060 175.510 -0.119 0.000 1.025 157 N CA 1.039 54.059 53.050 -0.051 0.000 0.888 157 N CB -0.145 38.350 38.487 0.014 0.000 0.965 157 N HN 0.265 nan 8.380 nan 0.000 0.438 158 D N -0.163 120.107 120.400 -0.218 0.000 2.463 158 D HA 0.191 4.832 4.640 0.002 0.000 0.224 158 D C 1.595 177.796 176.300 -0.165 0.000 1.174 158 D CA -0.175 53.701 54.000 -0.206 0.000 0.829 158 D CB 0.106 40.712 40.800 -0.323 0.000 0.993 158 D HN 0.102 nan 8.370 nan 0.000 0.497 159 L N 0.291 121.423 121.223 -0.153 0.000 2.043 159 L HA -0.204 4.137 4.340 0.002 0.000 0.212 159 L C 1.736 178.527 176.870 -0.132 0.000 1.075 159 L CA 1.249 55.999 54.840 -0.151 0.000 0.752 159 L CB 0.007 41.987 42.059 -0.132 0.000 0.891 159 L HN 0.027 nan 8.230 nan 0.000 0.432 160 D N -0.856 119.489 120.400 -0.092 0.000 2.144 160 D HA -0.208 4.434 4.640 0.002 0.000 0.199 160 D C 2.213 178.470 176.300 -0.071 0.000 0.984 160 D CA 1.058 55.017 54.000 -0.069 0.000 0.834 160 D CB -0.062 40.713 40.800 -0.042 0.000 0.955 160 D HN 0.282 nan 8.370 nan 0.000 0.465 161 R N 0.770 121.219 120.500 -0.085 0.000 2.062 161 R HA -0.043 4.298 4.340 0.002 0.000 0.229 161 R C 2.627 178.827 176.300 -0.167 0.000 1.128 161 R CA 0.843 56.902 56.100 -0.068 0.000 0.960 161 R CB -0.231 30.042 30.300 -0.045 0.000 0.855 161 R HN 0.266 nan 8.270 nan 0.000 0.432 162 I N -1.850 118.512 120.570 -0.346 0.000 2.676 162 I HA 0.052 4.224 4.170 0.002 0.000 0.259 162 I C 1.832 177.642 176.117 -0.513 0.000 1.194 162 I CA 1.517 62.290 61.300 -0.878 0.000 1.473 162 I CB -0.159 37.418 38.000 -0.704 0.000 1.096 162 I HN 0.061 nan 8.210 nan 0.000 0.443 163 A N 1.411 124.090 122.820 -0.235 0.000 2.218 163 A HA 0.028 4.349 4.320 0.002 0.000 0.209 163 A C 1.390 178.958 177.584 -0.026 0.000 1.168 163 A CA 0.053 52.007 52.037 -0.138 0.000 0.804 163 A CB -0.527 18.380 19.000 -0.155 0.000 0.834 163 A HN 0.747 nan 8.150 nan 0.000 0.482 164 Q N 0.656 120.457 119.800 0.001 0.000 2.432 164 Q HA 0.204 4.545 4.340 0.002 0.000 0.264 164 Q C -2.570 173.501 176.000 0.118 0.000 1.035 164 Q CA -1.411 54.426 55.803 0.056 0.000 0.908 164 Q CB -0.254 28.521 28.738 0.063 0.000 1.280 164 Q HN 0.102 nan 8.270 nan 0.000 0.455 165 P HA -0.005 nan 4.420 nan 0.000 0.268 165 P C -0.916 176.454 177.300 0.117 0.000 1.204 165 P CA 0.139 63.301 63.100 0.104 0.000 0.768 165 P CB 0.370 32.111 31.700 0.069 0.000 0.842 166 N N -0.451 118.324 118.700 0.125 0.000 2.741 166 N HA -0.251 4.490 4.740 0.002 0.000 0.250 166 N C -0.241 175.333 175.510 0.106 0.000 1.115 166 N CA 0.524 53.629 53.050 0.092 0.000 0.724 166 N CB -2.157 36.365 38.487 0.058 0.000 1.090 166 N HN 0.542 nan 8.380 nan 0.000 0.558 167 Y N 1.578 121.900 120.300 0.037 0.000 2.810 167 Y HA 0.216 4.767 4.550 0.002 0.000 0.332 167 Y C 0.459 176.343 175.900 -0.027 0.000 1.243 167 Y CA 0.417 58.529 58.100 0.020 0.000 1.537 167 Y CB 0.298 38.797 38.460 0.065 0.000 1.265 167 Y HN 0.159 nan 8.280 nan 0.000 0.572 168 I N 9.155 129.337 120.570 -0.647 0.000 2.447 168 I HA 0.314 4.486 4.170 0.002 0.000 0.287 168 I C -2.332 173.263 176.117 -0.870 0.000 1.023 168 I CA -2.299 58.586 61.300 -0.692 0.000 1.083 168 I CB 1.805 39.633 38.000 -0.287 0.000 1.245 168 I HN 0.550 nan 8.210 nan 0.000 0.434 169 P HA -0.014 nan 4.420 nan 0.000 0.261 169 P C 0.003 177.192 177.300 -0.185 0.000 1.173 169 P CA 0.118 62.960 63.100 -0.430 0.000 0.760 169 P CB 0.281 31.831 31.700 -0.250 0.000 0.783 170 T N 0.215 114.752 114.554 -0.029 0.000 2.754 170 T HA 0.069 4.421 4.350 0.002 0.000 0.286 170 T C 1.331 176.004 174.700 -0.045 0.000 0.997 170 T CA -0.509 61.586 62.100 -0.009 0.000 0.982 170 T CB 0.451 69.354 68.868 0.059 0.000 1.027 170 T HN 0.263 nan 8.240 nan 0.000 0.529 171 Q N 0.051 119.829 119.800 -0.037 0.000 2.096 171 Q HA -0.194 4.148 4.340 0.002 0.000 0.204 171 Q C 2.238 178.177 176.000 -0.102 0.000 0.982 171 Q CA 1.967 57.734 55.803 -0.061 0.000 0.850 171 Q CB -0.706 28.020 28.738 -0.020 0.000 0.901 171 Q HN 0.875 nan 8.270 nan 0.000 0.422 172 Q N 1.019 120.792 119.800 -0.045 0.000 2.119 172 Q HA -0.135 4.207 4.340 0.002 0.000 0.201 172 Q C 1.277 177.222 176.000 -0.092 0.000 0.972 172 Q CA 1.525 57.288 55.803 -0.068 0.000 0.847 172 Q CB -0.064 28.689 28.738 0.026 0.000 0.903 172 Q HN 0.256 nan 8.270 nan 0.000 0.433 173 D N -0.903 119.539 120.400 0.070 0.000 2.117 173 D HA -0.122 4.519 4.640 0.002 0.000 0.197 173 D C 1.839 178.155 176.300 0.025 0.000 0.987 173 D CA 1.322 55.459 54.000 0.229 0.000 0.829 173 D CB -0.121 40.878 40.800 0.332 0.000 0.961 173 D HN 0.175 nan 8.370 nan 0.000 0.460 174 V N 0.999 120.781 119.914 -0.219 0.000 2.295 174 V HA -0.211 3.910 4.120 0.002 0.000 0.246 174 V C 2.674 178.483 176.094 -0.474 0.000 1.049 174 V CA 1.094 63.047 62.300 -0.579 0.000 1.024 174 V CB -0.545 30.661 31.823 -1.029 0.000 0.648 174 V HN 0.183 nan 8.190 nan 0.000 0.447 175 L N -0.394 120.621 121.223 -0.347 0.000 2.129 175 L HA -0.194 4.147 4.340 0.002 0.000 0.212 175 L C 2.679 179.405 176.870 -0.240 0.000 1.087 175 L CA 1.432 56.113 54.840 -0.264 0.000 0.757 175 L CB -0.514 41.413 42.059 -0.221 0.000 0.896 175 L HN 0.240 nan 8.230 nan 0.000 0.434 176 R N -0.172 120.162 120.500 -0.277 0.000 2.275 176 R HA 0.028 4.369 4.340 0.002 0.000 0.199 176 R C 0.912 177.179 176.300 -0.056 0.000 0.989 176 R CA 0.555 56.459 56.100 -0.326 0.000 1.016 176 R CB -0.875 28.950 30.300 -0.792 0.000 0.918 176 R HN 0.450 nan 8.270 nan 0.000 0.473 177 T N -0.510 114.064 114.554 0.034 0.000 2.900 177 T HA 0.206 4.557 4.350 0.002 0.000 0.307 177 T C 0.315 175.061 174.700 0.077 0.000 1.065 177 T CA -0.532 61.647 62.100 0.131 0.000 1.105 177 T CB 1.774 70.709 68.868 0.111 0.000 0.979 177 T HN 0.009 nan 8.240 nan 0.000 0.544 178 R N 1.253 121.817 120.500 0.106 0.000 2.451 178 R HA 0.583 4.924 4.340 0.002 0.000 0.307 178 R C -2.089 174.257 176.300 0.076 0.000 0.965 178 R CA -0.652 55.495 56.100 0.078 0.000 0.865 178 R CB 1.525 31.873 30.300 0.081 0.000 1.174 178 R HN 0.629 nan 8.270 nan 0.000 0.455 179 V N 5.065 125.020 119.914 0.069 0.000 2.623 179 V HA 0.286 4.407 4.120 0.002 0.000 0.304 179 V C -0.389 175.740 176.094 0.059 0.000 1.054 179 V CA -1.193 61.143 62.300 0.061 0.000 0.882 179 V CB 2.058 33.917 31.823 0.059 0.000 1.002 179 V HN 0.644 nan 8.190 nan 0.000 0.424 180 K N 2.072 122.507 120.400 0.058 0.000 2.451 180 K HA 0.182 4.503 4.320 0.002 0.000 0.280 180 K C 0.244 176.883 176.600 0.065 0.000 1.020 180 K CA 0.057 56.382 56.287 0.063 0.000 1.008 180 K CB 0.465 33.003 32.500 0.062 0.000 0.917 180 K HN 0.694 nan 8.250 nan 0.000 0.478 181 T N 2.998 117.596 114.554 0.074 0.000 2.761 181 T HA 0.133 4.484 4.350 0.002 0.000 0.296 181 T C 0.450 175.206 174.700 0.093 0.000 0.934 181 T CA -0.303 61.845 62.100 0.081 0.000 1.091 181 T CB 0.307 69.226 68.868 0.086 0.000 0.896 181 T HN 0.590 nan 8.240 nan 0.000 0.515 182 T N 0.597 115.200 114.554 0.083 0.000 2.885 182 T HA 0.785 5.136 4.350 0.002 0.000 0.285 182 T C 0.533 175.286 174.700 0.089 0.000 1.019 182 T CA -0.090 62.062 62.100 0.087 0.000 1.010 182 T CB 1.703 70.612 68.868 0.067 0.000 1.022 182 T HN 1.043 nan 8.240 nan 0.000 0.466 183 G N 1.636 110.498 108.800 0.103 0.000 2.642 183 G HA2 -0.062 3.899 3.960 0.002 0.000 0.231 183 G HA3 -0.062 3.899 3.960 0.002 0.000 0.231 183 G C -0.823 174.155 174.900 0.129 0.000 1.338 183 G CA -0.286 44.876 45.100 0.103 0.000 0.883 183 G HN 1.092 nan 8.290 nan 0.000 0.570 184 I N -0.091 120.556 120.570 0.129 0.000 2.466 184 I HA 0.482 4.653 4.170 0.002 0.000 0.289 184 I C 0.016 176.219 176.117 0.142 0.000 1.026 184 I CA -0.981 60.419 61.300 0.166 0.000 1.078 184 I CB 2.091 40.219 38.000 0.214 0.000 1.249 184 I HN 0.413 nan 8.210 nan 0.000 0.429 185 V N 5.702 125.689 119.914 0.121 0.000 2.435 185 V HA 0.366 4.487 4.120 0.002 0.000 0.290 185 V C -0.118 175.982 176.094 0.010 0.000 1.030 185 V CA -0.532 61.809 62.300 0.068 0.000 0.881 185 V CB 1.731 33.587 31.823 0.056 0.000 0.983 185 V HN 0.711 nan 8.190 nan 0.000 0.445 186 E N 2.781 122.949 120.200 -0.052 0.000 2.176 186 E HA 0.610 4.961 4.350 0.002 0.000 0.267 186 E C -1.106 175.445 176.600 -0.082 0.000 0.893 186 E CA -0.394 55.860 56.400 -0.245 0.000 0.761 186 E CB 1.698 31.236 29.700 -0.270 0.000 1.133 186 E HN 0.743 nan 8.360 nan 0.000 0.409 187 T N 3.310 117.828 114.554 -0.060 0.000 2.907 187 T HA 0.435 4.786 4.350 0.002 0.000 0.292 187 T C -0.931 173.915 174.700 0.243 0.000 1.043 187 T CA -0.681 61.486 62.100 0.112 0.000 1.003 187 T CB 1.134 70.062 68.868 0.099 0.000 1.084 187 T HN 0.408 nan 8.240 nan 0.000 0.483 188 H N 1.143 120.266 119.070 0.088 0.000 2.679 188 H HA 0.601 5.158 4.556 0.001 0.000 0.360 188 H C -1.163 174.340 175.328 0.291 0.000 1.105 188 H CA -0.869 55.257 56.048 0.129 0.000 1.196 188 H CB 1.826 31.740 29.762 0.254 0.000 1.636 188 H HN 0.640 nan 8.280 nan 0.000 0.531 189 F N -0.958 119.163 119.950 0.286 0.000 2.685 189 F HA 0.544 5.071 4.527 0.001 0.000 0.315 189 F C -1.023 174.997 175.800 0.367 0.000 1.126 189 F CA -1.000 57.147 58.000 0.245 0.000 0.950 189 F CB 1.288 40.355 39.000 0.111 0.000 1.360 189 F HN 0.163 nan 8.300 nan 0.000 0.469 190 T N 2.277 117.105 114.554 0.457 0.000 2.797 190 T HA 0.649 5.000 4.350 0.002 0.000 0.279 190 T C -1.955 173.049 174.700 0.506 0.000 0.991 190 T CA -0.229 62.100 62.100 0.381 0.000 0.979 190 T CB 1.048 70.058 68.868 0.238 0.000 0.943 190 T HN 0.606 nan 8.240 nan 0.000 0.444 191 F N 2.826 122.941 119.950 0.276 0.000 2.604 191 F HA 0.391 4.919 4.527 0.002 0.000 0.316 191 F C -0.131 175.777 175.800 0.181 0.000 1.136 191 F CA -1.448 56.641 58.000 0.147 0.000 0.989 191 F CB 1.176 40.103 39.000 -0.122 0.000 1.258 191 F HN 0.616 nan 8.300 nan 0.000 0.451 192 K N 5.232 125.377 120.400 -0.424 0.000 3.096 192 K HA -0.215 4.106 4.320 0.002 0.000 0.266 192 K C -0.379 176.123 176.600 -0.163 0.000 1.043 192 K CA 1.197 57.228 56.287 -0.425 0.000 0.758 192 K CB -1.129 30.953 32.500 -0.698 0.000 1.260 192 K HN 0.912 nan 8.250 nan 0.000 0.481 193 D N -1.612 118.756 120.400 -0.055 0.000 3.012 193 D HA -0.228 4.413 4.640 0.002 0.000 0.222 193 D C -0.141 176.143 176.300 -0.027 0.000 1.167 193 D CA 1.315 55.301 54.000 -0.023 0.000 0.854 193 D CB -0.884 39.892 40.800 -0.041 0.000 1.107 193 D HN 0.403 nan 8.370 nan 0.000 0.421 194 L N 0.407 121.627 121.223 -0.006 0.000 2.346 194 L HA 0.294 4.635 4.340 0.002 0.000 0.276 194 L C 0.583 177.424 176.870 -0.048 0.000 1.006 194 L CA -0.761 54.017 54.840 -0.102 0.000 0.817 194 L CB 2.333 44.247 42.059 -0.242 0.000 1.272 194 L HN 0.062 nan 8.230 nan 0.000 0.421 195 H N 3.692 122.625 119.070 -0.228 0.000 2.864 195 H HA 0.240 4.797 4.556 0.002 0.000 0.281 195 H C -1.230 173.845 175.328 -0.421 0.000 1.093 195 H CA -0.552 55.366 56.048 -0.217 0.000 1.453 195 H CB 0.469 30.152 29.762 -0.133 0.000 1.462 195 H HN 0.312 nan 8.280 nan 0.000 0.480 196 F N 4.507 124.096 119.950 -0.603 0.000 2.404 196 F HA 0.253 4.781 4.527 0.001 0.000 0.345 196 F C 0.235 175.454 175.800 -0.969 0.000 1.110 196 F CA -0.437 57.075 58.000 -0.812 0.000 1.130 196 F CB 1.074 39.313 39.000 -1.268 0.000 1.129 196 F HN 0.394 nan 8.300 nan 0.000 0.500 197 K N 4.749 124.809 120.400 -0.566 0.000 2.413 197 K HA 0.551 4.872 4.320 0.002 0.000 0.257 197 K C -0.945 175.527 176.600 -0.213 0.000 0.946 197 K CA -0.707 55.261 56.287 -0.530 0.000 0.823 197 K CB 2.487 34.633 32.500 -0.591 0.000 1.109 197 K HN 0.631 nan 8.250 nan 0.000 0.427 198 M N 3.965 123.414 119.600 -0.251 0.000 2.227 198 M HA 0.446 4.927 4.480 0.002 0.000 0.335 198 M C -1.735 174.384 176.300 -0.302 0.000 1.053 198 M CA -0.657 54.598 55.300 -0.075 0.000 0.973 198 M CB 0.711 33.377 32.600 0.109 0.000 1.623 198 M HN 0.512 nan 8.290 nan 0.000 0.434 199 F N 2.574 122.551 119.950 0.046 0.000 2.469 199 F HA 0.511 5.039 4.527 0.002 0.000 0.332 199 F C -0.369 175.435 175.800 0.007 0.000 1.103 199 F CA -0.610 57.416 58.000 0.042 0.000 0.979 199 F CB 1.520 40.550 39.000 0.050 0.000 1.137 199 F HN 0.462 nan 8.300 nan 0.000 0.463 200 D N 2.569 123.057 120.400 0.147 0.000 2.788 200 D HA 0.561 5.202 4.640 0.002 0.000 0.247 200 D C -1.327 175.018 176.300 0.074 0.000 1.236 200 D CA -0.363 53.673 54.000 0.059 0.000 0.898 200 D CB 1.758 42.579 40.800 0.035 0.000 1.401 200 D HN 0.342 nan 8.370 nan 0.000 0.549 201 V N 0.726 120.649 119.914 0.015 0.000 3.113 201 V HA 0.997 5.118 4.120 0.002 0.000 0.316 201 V C 0.831 176.989 176.094 0.106 0.000 1.125 201 V CA -0.888 61.453 62.300 0.070 0.000 1.026 201 V CB 1.325 33.173 31.823 0.041 0.000 1.080 201 V HN 0.534 nan 8.190 nan 0.000 0.444 202 G N -0.334 108.592 108.800 0.209 0.000 2.444 202 G HA2 0.494 4.455 3.960 0.002 0.000 0.268 202 G HA3 0.494 4.455 3.960 0.002 0.000 0.268 202 G C 0.681 175.838 174.900 0.428 0.000 1.203 202 G CA -0.008 45.234 45.100 0.236 0.000 0.835 202 G HN 1.460 nan 8.290 nan 0.000 0.543 203 G N -0.152 108.849 108.800 0.336 0.000 2.939 203 G HA2 0.102 4.064 3.960 0.002 0.000 0.216 203 G HA3 0.102 4.064 3.960 0.002 0.000 0.216 203 G C 0.707 175.756 174.900 0.248 0.000 1.125 203 G CA -0.198 45.163 45.100 0.435 0.000 0.766 203 G HN 0.589 nan 8.290 nan 0.000 0.541 204 Q N 0.150 120.049 119.800 0.166 0.000 2.386 204 Q HA 0.153 4.494 4.340 0.002 0.000 0.282 204 Q C 1.175 177.206 176.000 0.051 0.000 1.050 204 Q CA -0.102 55.759 55.803 0.097 0.000 0.918 204 Q CB 1.005 29.793 28.738 0.083 0.000 1.266 204 Q HN 0.222 nan 8.270 nan 0.000 0.423 205 R N 0.570 121.080 120.500 0.017 0.000 2.117 205 R HA -0.188 4.154 4.340 0.002 0.000 0.243 205 R C 2.471 178.747 176.300 -0.039 0.000 1.143 205 R CA 1.794 57.875 56.100 -0.032 0.000 0.968 205 R CB -0.217 30.072 30.300 -0.018 0.000 0.863 205 R HN 0.762 nan 8.270 nan 0.000 0.444 206 S N 0.556 116.255 115.700 -0.001 0.000 2.419 206 S HA -0.106 4.365 4.470 0.002 0.000 0.233 206 S C 1.464 176.075 174.600 0.018 0.000 1.016 206 S CA 0.974 59.179 58.200 0.008 0.000 0.974 206 S CB 0.055 63.271 63.200 0.026 0.000 0.786 206 S HN 0.231 nan 8.310 nan 0.000 0.492 207 E N 0.696 120.921 120.200 0.041 0.000 2.472 207 E HA 0.179 4.530 4.350 0.002 0.000 0.196 207 E C 1.926 178.556 176.600 0.050 0.000 1.033 207 E CA -0.098 56.362 56.400 0.100 0.000 0.886 207 E CB -0.110 29.706 29.700 0.193 0.000 0.944 207 E HN 0.502 nan 8.360 nan 0.000 0.492 208 R N 1.327 121.709 120.500 -0.196 0.000 2.127 208 R HA -0.148 4.193 4.340 0.002 0.000 0.238 208 R C 2.102 178.148 176.300 -0.423 0.000 1.134 208 R CA 1.120 56.802 56.100 -0.696 0.000 0.975 208 R CB -0.528 29.376 30.300 -0.659 0.000 0.865 208 R HN 0.290 nan 8.270 nan 0.000 0.447 209 K N 0.977 121.267 120.400 -0.184 0.000 2.360 209 K HA -0.115 4.206 4.320 0.002 0.000 0.201 209 K C 1.266 177.807 176.600 -0.098 0.000 1.046 209 K CA 1.380 57.590 56.287 -0.128 0.000 0.945 209 K CB -0.004 32.454 32.500 -0.069 0.000 0.750 209 K HN 0.107 nan 8.250 nan 0.000 0.464 210 K N -0.729 119.706 120.400 0.058 0.000 2.354 210 K HA 0.043 4.364 4.320 0.002 0.000 0.194 210 K C 1.166 177.911 176.600 0.240 0.000 1.038 210 K CA -0.089 56.322 56.287 0.207 0.000 1.052 210 K CB 0.090 32.792 32.500 0.337 0.000 0.861 210 K HN 0.099 nan 8.250 nan 0.000 0.535 211 W N 2.012 123.268 121.300 -0.072 0.000 2.304 211 W HA -0.213 4.448 4.660 0.003 0.000 0.315 211 W C 1.763 178.037 176.519 -0.410 0.000 1.233 211 W CA 0.938 58.257 57.345 -0.043 0.000 1.261 211 W CB -0.934 28.577 29.460 0.085 0.000 1.150 211 W HN 0.112 nan 8.180 nan 0.000 0.494 212 I N -2.352 117.860 120.570 -0.597 0.000 2.530 212 I HA -0.267 3.905 4.170 0.002 0.000 0.257 212 I C 1.995 177.784 176.117 -0.547 0.000 1.179 212 I CA 1.683 62.345 61.300 -1.063 0.000 1.440 212 I CB -1.547 35.949 38.000 -0.840 0.000 1.087 212 I HN 0.048 nan 8.210 nan 0.000 0.440 213 H N 0.180 119.163 119.070 -0.146 0.000 2.521 213 H HA 0.106 4.663 4.556 0.002 0.000 0.286 213 H C 1.595 176.924 175.328 0.003 0.000 1.034 213 H CA 1.161 57.179 56.048 -0.050 0.000 1.278 213 H CB -0.140 29.623 29.762 0.000 0.000 1.386 213 H HN 0.475 nan 8.280 nan 0.000 0.567 214 C N 0.278 119.675 119.300 0.161 0.000 2.906 214 C HA 0.139 4.600 4.460 0.002 0.000 0.274 214 C C 1.865 177.069 174.990 0.357 0.000 1.257 214 C CA -0.542 58.577 59.018 0.167 0.000 1.695 214 C CB -1.299 26.538 27.740 0.162 0.000 1.958 214 C HN 0.266 nan 8.230 nan 0.000 0.619 215 F N 1.863 121.884 119.950 0.119 0.000 2.661 215 F HA 0.115 4.643 4.527 0.002 0.000 0.298 215 F C 1.311 177.376 175.800 0.443 0.000 1.137 215 F CA 0.427 58.604 58.000 0.295 0.000 1.454 215 F CB -0.462 38.556 39.000 0.030 0.000 1.103 215 F HN 0.237 nan 8.300 nan 0.000 0.577 216 E N -0.147 120.299 120.200 0.410 0.000 2.289 216 E HA 0.408 4.759 4.350 0.002 0.000 0.278 216 E C 1.006 177.713 176.600 0.178 0.000 1.032 216 E CA 0.541 57.152 56.400 0.353 0.000 0.854 216 E CB 0.493 30.323 29.700 0.217 0.000 1.046 216 E HN 0.317 nan 8.360 nan 0.000 0.409 217 G N 3.176 112.059 108.800 0.139 0.000 2.221 217 G HA2 -0.225 3.736 3.960 0.002 0.000 0.265 217 G HA3 -0.225 3.736 3.960 0.002 0.000 0.265 217 G C -0.104 174.810 174.900 0.023 0.000 1.041 217 G CA 0.224 45.348 45.100 0.040 0.000 0.807 217 G HN 0.481 nan 8.290 nan 0.000 0.502 218 V N 0.601 120.553 119.914 0.065 0.000 2.461 218 V HA 0.358 4.479 4.120 0.002 0.000 0.275 218 V C 1.716 177.819 176.094 0.015 0.000 1.047 218 V CA 0.651 62.986 62.300 0.057 0.000 0.955 218 V CB 1.234 33.132 31.823 0.126 0.000 0.988 218 V HN 0.406 nan 8.190 nan 0.000 0.471 219 T N 3.140 117.692 114.554 -0.003 0.000 2.851 219 T HA 0.255 4.606 4.350 0.002 0.000 0.262 219 T C 0.568 175.258 174.700 -0.018 0.000 1.043 219 T CA 1.208 63.293 62.100 -0.025 0.000 1.140 219 T CB 0.187 69.027 68.868 -0.048 0.000 0.872 219 T HN 0.884 nan 8.240 nan 0.000 0.446 220 A N 0.192 123.007 122.820 -0.008 0.000 2.574 220 A HA 0.699 5.020 4.320 0.002 0.000 0.297 220 A C -1.472 176.079 177.584 -0.055 0.000 1.062 220 A CA -0.778 51.245 52.037 -0.023 0.000 0.686 220 A CB 1.065 20.064 19.000 -0.001 0.000 1.285 220 A HN 0.293 nan 8.150 nan 0.000 0.403 221 I N 2.041 122.542 120.570 -0.115 0.000 2.331 221 I HA 0.341 4.512 4.170 0.002 0.000 0.292 221 I C -0.581 175.477 176.117 -0.098 0.000 0.998 221 I CA -0.317 60.889 61.300 -0.156 0.000 1.267 221 I CB 1.377 39.190 38.000 -0.312 0.000 1.386 221 I HN 0.480 nan 8.210 nan 0.000 0.476 222 I N 6.845 127.332 120.570 -0.139 0.000 2.306 222 I HA 0.186 4.358 4.170 0.002 0.000 0.288 222 I C -0.612 175.396 176.117 -0.182 0.000 1.036 222 I CA -0.370 60.766 61.300 -0.273 0.000 1.221 222 I CB 0.585 38.312 38.000 -0.454 0.000 1.385 222 I HN 0.403 nan 8.210 nan 0.000 0.472 223 F N 7.041 126.881 119.950 -0.184 0.000 2.391 223 F HA 0.391 4.919 4.527 0.002 0.000 0.359 223 F C 0.062 175.806 175.800 -0.093 0.000 1.122 223 F CA -0.447 57.515 58.000 -0.064 0.000 1.120 223 F CB 0.515 39.607 39.000 0.153 0.000 1.142 223 F HN 0.368 nan 8.300 nan 0.000 0.483 224 C N 6.022 125.073 119.300 -0.415 0.000 2.319 224 C HA 0.735 5.197 4.460 0.002 0.000 0.335 224 C C -0.269 174.589 174.990 -0.220 0.000 1.274 224 C CA -0.928 57.978 59.018 -0.185 0.000 1.806 224 C CB 0.596 28.260 27.740 -0.128 0.000 2.329 224 C HN 0.576 nan 8.230 nan 0.000 0.524 225 V N 2.898 122.742 119.914 -0.116 0.000 2.540 225 V HA 0.637 4.758 4.120 0.002 0.000 0.302 225 V C 0.333 176.384 176.094 -0.072 0.000 1.035 225 V CA -0.443 61.790 62.300 -0.112 0.000 0.873 225 V CB 1.699 33.292 31.823 -0.383 0.000 0.992 225 V HN 1.019 nan 8.190 nan 0.000 0.428 226 A N 4.581 127.401 122.820 0.000 0.000 2.376 226 A HA 0.487 4.808 4.320 0.002 0.000 0.298 226 A C 1.025 178.643 177.584 0.057 0.000 1.271 226 A CA -0.208 51.847 52.037 0.030 0.000 0.926 226 A CB -0.103 18.927 19.000 0.050 0.000 1.141 226 A HN 0.944 nan 8.150 nan 0.000 0.539 227 L N 2.388 123.626 121.223 0.025 0.000 2.127 227 L HA -0.188 4.153 4.340 0.002 0.000 0.211 227 L C 2.425 179.486 176.870 0.318 0.000 1.089 227 L CA 1.841 56.678 54.840 -0.005 0.000 0.757 227 L CB -0.087 41.806 42.059 -0.278 0.000 0.899 227 L HN 0.846 nan 8.230 nan 0.000 0.434 228 S N -2.538 113.358 115.700 0.327 0.000 2.650 228 S HA -0.027 4.444 4.470 0.002 0.000 0.219 228 S C 1.011 175.649 174.600 0.063 0.000 0.960 228 S CA 0.070 58.465 58.200 0.325 0.000 0.925 228 S CB -0.165 63.160 63.200 0.208 0.000 0.775 228 S HN 0.286 nan 8.310 nan 0.000 0.525 229 D N 1.555 122.015 120.400 0.101 0.000 2.349 229 D HA 0.049 4.690 4.640 0.002 0.000 0.224 229 D C 1.353 177.655 176.300 0.005 0.000 1.029 229 D CA 0.216 54.229 54.000 0.022 0.000 0.879 229 D CB -0.356 40.486 40.800 0.070 0.000 0.906 229 D HN 0.768 nan 8.370 nan 0.000 0.528 230 Y N 0.742 121.088 120.300 0.077 0.000 2.315 230 Y HA -0.140 4.411 4.550 0.002 0.000 0.288 230 Y C 1.138 177.004 175.900 -0.056 0.000 1.154 230 Y CA 1.255 59.366 58.100 0.019 0.000 1.229 230 Y CB -0.578 37.951 38.460 0.115 0.000 0.980 230 Y HN -0.096 nan 8.280 nan 0.000 0.540 231 D N 0.092 120.231 120.400 -0.435 0.000 2.402 231 D HA 0.146 4.787 4.640 0.002 0.000 0.216 231 D C -0.021 176.152 176.300 -0.211 0.000 1.128 231 D CA -0.066 53.757 54.000 -0.295 0.000 0.833 231 D CB -0.505 40.052 40.800 -0.405 0.000 0.971 231 D HN 0.427 nan 8.370 nan 0.000 0.503 232 L N 0.358 121.477 121.223 -0.175 0.000 2.332 232 L HA 0.615 4.956 4.340 0.002 0.000 0.269 232 L C 0.313 177.128 176.870 -0.090 0.000 1.016 232 L CA -1.474 53.289 54.840 -0.127 0.000 0.809 232 L CB 2.007 44.001 42.059 -0.108 0.000 1.280 232 L HN -0.100 nan 8.230 nan 0.000 0.447 233 V N -1.008 118.869 119.914 -0.063 0.000 3.019 233 V HA 0.506 4.627 4.120 0.002 0.000 0.317 233 V C -0.172 175.915 176.094 -0.011 0.000 1.094 233 V CA -1.104 61.174 62.300 -0.036 0.000 1.000 233 V CB 1.844 33.652 31.823 -0.026 0.000 1.060 233 V HN 0.533 nan 8.190 nan 0.000 0.443 234 L N 2.448 123.675 121.223 0.007 0.000 2.499 234 L HA 0.277 4.618 4.340 0.002 0.000 0.273 234 L C 1.982 178.868 176.870 0.026 0.000 1.195 234 L CA 0.471 55.325 54.840 0.023 0.000 0.882 234 L CB 0.968 43.046 42.059 0.033 0.000 1.133 234 L HN 1.023 nan 8.230 nan 0.000 0.483 235 A N 3.122 125.962 122.820 0.033 0.000 1.917 235 A HA -0.206 4.116 4.320 0.002 0.000 0.219 235 A C 1.823 179.430 177.584 0.039 0.000 1.182 235 A CA 1.833 53.894 52.037 0.040 0.000 0.633 235 A CB -0.364 18.664 19.000 0.047 0.000 0.819 235 A HN 0.882 nan 8.150 nan 0.000 0.448 236 E N -0.584 119.639 120.200 0.037 0.000 2.481 236 E HA 0.149 4.501 4.350 0.002 0.000 0.195 236 E C -0.275 176.342 176.600 0.028 0.000 1.047 236 E CA 0.732 57.151 56.400 0.033 0.000 0.867 236 E CB 0.165 29.883 29.700 0.030 0.000 0.858 236 E HN 0.521 nan 8.360 nan 0.000 0.513 237 D N -0.427 119.989 120.400 0.028 0.000 2.300 237 D HA 0.048 4.689 4.640 0.002 0.000 0.218 237 D C -0.261 176.053 176.300 0.023 0.000 1.326 237 D CA -0.218 53.797 54.000 0.025 0.000 0.942 237 D CB 0.386 41.201 40.800 0.024 0.000 1.495 237 D HN -0.107 nan 8.370 nan 0.000 0.545 238 E N 1.585 121.798 120.200 0.022 0.000 2.333 238 E HA -0.165 4.186 4.350 0.002 0.000 0.198 238 E C 1.046 177.654 176.600 0.014 0.000 1.007 238 E CA 0.703 57.114 56.400 0.018 0.000 0.845 238 E CB 0.420 30.134 29.700 0.022 0.000 0.766 238 E HN 0.562 nan 8.360 nan 0.000 0.507 239 E N 0.169 120.379 120.200 0.018 0.000 2.474 239 E HA -0.037 4.314 4.350 0.002 0.000 0.194 239 E C 0.235 176.850 176.600 0.024 0.000 1.041 239 E CA -0.072 56.340 56.400 0.020 0.000 0.874 239 E CB 0.284 29.998 29.700 0.023 0.000 0.914 239 E HN -0.040 nan 8.360 nan 0.000 0.498 240 M N 1.866 121.480 119.600 0.023 0.000 2.129 240 M HA 0.238 4.719 4.480 0.002 0.000 0.348 240 M C -0.816 175.481 176.300 -0.006 0.000 1.116 240 M CA -0.750 54.569 55.300 0.031 0.000 1.022 240 M CB 1.264 33.891 32.600 0.045 0.000 1.599 240 M HN -0.101 nan 8.290 nan 0.000 0.449 241 N N 4.012 122.679 118.700 -0.055 0.000 2.447 241 N HA 0.036 4.777 4.740 0.002 0.000 0.263 241 N C 0.495 175.947 175.510 -0.096 0.000 1.226 241 N CA 0.385 53.324 53.050 -0.186 0.000 0.906 241 N CB 0.756 38.900 38.487 -0.572 0.000 1.060 241 N HN 0.784 nan 8.380 nan 0.000 0.468 242 R N 2.949 123.416 120.500 -0.054 0.000 2.091 242 R HA -0.188 4.154 4.340 0.002 0.000 0.238 242 R C 1.922 178.274 176.300 0.087 0.000 1.136 242 R CA 1.544 57.659 56.100 0.025 0.000 0.959 242 R CB -0.115 30.199 30.300 0.023 0.000 0.856 242 R HN 0.664 nan 8.270 nan 0.000 0.437 243 M N -0.503 119.127 119.600 0.051 0.000 2.200 243 M HA -0.124 4.357 4.480 0.002 0.000 0.265 243 M C 1.716 178.153 176.300 0.229 0.000 1.066 243 M CA 1.617 57.026 55.300 0.183 0.000 1.127 243 M CB -0.029 32.678 32.600 0.178 0.000 1.379 243 M HN 0.239 nan 8.290 nan 0.000 0.420 244 H N -1.041 118.054 119.070 0.042 0.000 2.319 244 H HA -0.233 4.324 4.556 0.002 0.000 0.297 244 H C 1.957 177.327 175.328 0.071 0.000 1.097 244 H CA 1.510 57.572 56.048 0.023 0.000 1.285 244 H CB -0.083 29.677 29.762 -0.003 0.000 1.368 244 H HN 0.439 nan 8.280 nan 0.000 0.495 245 E N 0.753 121.085 120.200 0.219 0.000 2.085 245 E HA -0.172 4.179 4.350 0.002 0.000 0.194 245 E C 2.512 179.271 176.600 0.265 0.000 0.994 245 E CA 1.300 57.813 56.400 0.189 0.000 0.801 245 E CB -0.161 29.627 29.700 0.147 0.000 0.743 245 E HN 0.187 nan 8.360 nan 0.000 0.453 246 S N -0.896 115.005 115.700 0.335 0.000 2.368 246 S HA -0.171 4.300 4.470 0.002 0.000 0.225 246 S C 1.950 176.895 174.600 0.576 0.000 1.030 246 S CA 1.578 60.094 58.200 0.527 0.000 0.999 246 S CB -0.249 63.286 63.200 0.559 0.000 0.844 246 S HN 0.343 nan 8.310 nan 0.000 0.459 247 M N 0.671 120.431 119.600 0.266 0.000 2.108 247 M HA -0.149 4.332 4.480 0.002 0.000 0.261 247 M C 2.268 178.618 176.300 0.082 0.000 1.066 247 M CA 1.656 56.907 55.300 -0.082 0.000 1.107 247 M CB -0.388 32.046 32.600 -0.277 0.000 1.356 247 M HN 0.239 nan 8.290 nan 0.000 0.406 248 K N 0.472 120.946 120.400 0.123 0.000 2.026 248 K HA -0.109 4.213 4.320 0.002 0.000 0.208 248 K C 1.885 178.574 176.600 0.148 0.000 1.048 248 K CA 1.230 57.579 56.287 0.103 0.000 0.929 248 K CB -0.340 32.213 32.500 0.089 0.000 0.713 248 K HN 0.298 nan 8.250 nan 0.000 0.439 249 L N -0.079 121.302 121.223 0.264 0.000 2.012 249 L HA -0.220 4.121 4.340 0.002 0.000 0.210 249 L C 2.411 179.450 176.870 0.281 0.000 1.073 249 L CA 1.228 56.301 54.840 0.388 0.000 0.748 249 L CB -0.510 41.963 42.059 0.689 0.000 0.891 249 L HN 0.115 nan 8.230 nan 0.000 0.431 250 F N 1.317 121.223 119.950 -0.073 0.000 2.095 250 F HA -0.289 4.239 4.527 0.002 0.000 0.298 250 F C 2.347 178.020 175.800 -0.212 0.000 1.104 250 F CA 2.008 59.688 58.000 -0.534 0.000 1.232 250 F CB -0.404 38.370 39.000 -0.376 0.000 0.987 250 F HN 0.158 nan 8.300 nan 0.000 0.475 251 D N -0.551 119.792 120.400 -0.096 0.000 2.106 251 D HA -0.229 4.412 4.640 0.002 0.000 0.191 251 D C 2.471 178.692 176.300 -0.131 0.000 0.997 251 D CA 1.736 55.656 54.000 -0.134 0.000 0.834 251 D CB -0.623 40.157 40.800 -0.033 0.000 0.956 251 D HN 0.328 nan 8.370 nan 0.000 0.448 252 S N -0.915 114.768 115.700 -0.028 0.000 2.359 252 S HA -0.141 4.330 4.470 0.002 0.000 0.222 252 S C 2.105 176.735 174.600 0.051 0.000 1.038 252 S CA 1.323 59.549 58.200 0.045 0.000 1.051 252 S CB -0.314 62.961 63.200 0.124 0.000 0.944 252 S HN 0.257 nan 8.310 nan 0.000 0.433 253 I N 1.107 121.689 120.570 0.019 0.000 2.233 253 I HA -0.103 4.068 4.170 0.002 0.000 0.243 253 I C 2.870 178.902 176.117 -0.142 0.000 1.093 253 I CA 0.905 62.232 61.300 0.045 0.000 1.380 253 I CB -1.796 36.235 38.000 0.052 0.000 1.067 253 I HN 0.505 nan 8.210 nan 0.000 0.413 254 C N 2.042 121.037 119.300 -0.509 0.000 2.413 254 C HA -0.150 4.312 4.460 0.002 0.000 0.277 254 C C 2.220 177.066 174.990 -0.240 0.000 1.265 254 C CA 1.075 59.748 59.018 -0.576 0.000 1.752 254 C CB -1.222 25.839 27.740 -1.133 0.000 1.998 254 C HN 0.491 nan 8.230 nan 0.000 0.489 255 N N 1.132 119.731 118.700 -0.167 0.000 2.314 255 N HA 0.046 4.787 4.740 0.002 0.000 0.200 255 N C -0.188 175.329 175.510 0.013 0.000 1.135 255 N CA 0.158 53.167 53.050 -0.067 0.000 0.835 255 N CB -0.510 37.935 38.487 -0.070 0.000 0.989 255 N HN 0.579 nan 8.380 nan 0.000 0.478 256 N N 2.419 121.167 118.700 0.080 0.000 2.411 256 N HA -0.004 4.737 4.740 0.002 0.000 0.259 256 N C 1.307 176.887 175.510 0.116 0.000 1.103 256 N CA -0.074 53.057 53.050 0.135 0.000 0.954 256 N CB 0.870 39.502 38.487 0.242 0.000 1.085 256 N HN 0.094 nan 8.380 nan 0.000 0.485 257 K N 3.849 124.293 120.400 0.074 0.000 2.152 257 K HA -0.183 4.138 4.320 0.002 0.000 0.206 257 K C 1.731 178.348 176.600 0.029 0.000 1.048 257 K CA 0.705 57.020 56.287 0.046 0.000 0.933 257 K CB -0.466 32.059 32.500 0.041 0.000 0.721 257 K HN 0.662 nan 8.250 nan 0.000 0.447 258 W N 1.132 122.321 121.300 -0.186 0.000 2.313 258 W HA -0.220 4.441 4.660 0.002 0.000 0.293 258 W C 0.141 176.415 176.519 -0.408 0.000 1.216 258 W CA 1.059 58.193 57.345 -0.351 0.000 1.223 258 W CB -0.054 29.089 29.460 -0.528 0.000 1.138 258 W HN 0.024 nan 8.180 nan 0.000 0.535 259 F N 0.190 120.093 119.950 -0.077 0.000 2.653 259 F HA 0.113 4.641 4.527 0.002 0.000 0.304 259 F C 2.107 177.820 175.800 -0.145 0.000 1.092 259 F CA 0.664 58.560 58.000 -0.172 0.000 1.279 259 F CB -0.822 38.105 39.000 -0.122 0.000 1.044 259 F HN -0.358 nan 8.300 nan 0.000 0.564 260 T N -0.325 114.234 114.554 0.008 0.000 2.680 260 T HA -0.240 4.111 4.350 0.002 0.000 0.268 260 T C 1.206 175.892 174.700 -0.023 0.000 1.033 260 T CA 2.109 64.200 62.100 -0.016 0.000 1.152 260 T CB -0.133 68.709 68.868 -0.044 0.000 0.859 260 T HN 0.198 nan 8.240 nan 0.000 0.452 261 D N 0.447 120.812 120.400 -0.058 0.000 2.402 261 D HA 0.144 4.786 4.640 0.002 0.000 0.216 261 D C 0.018 176.298 176.300 -0.033 0.000 1.128 261 D CA 0.147 54.116 54.000 -0.052 0.000 0.833 261 D CB 0.452 41.199 40.800 -0.089 0.000 0.971 261 D HN 0.275 nan 8.370 nan 0.000 0.503 262 T N 0.685 115.241 114.554 0.002 0.000 2.845 262 T HA 0.222 4.573 4.350 0.002 0.000 0.288 262 T C 0.462 175.174 174.700 0.021 0.000 0.980 262 T CA -0.288 61.821 62.100 0.014 0.000 1.071 262 T CB 1.611 70.530 68.868 0.085 0.000 0.941 262 T HN -0.192 nan 8.240 nan 0.000 0.487 263 S N 3.568 119.286 115.700 0.030 0.000 2.516 263 S HA 0.180 4.651 4.470 0.002 0.000 0.282 263 S C 0.289 174.940 174.600 0.085 0.000 1.286 263 S CA -0.532 57.731 58.200 0.106 0.000 1.066 263 S CB -0.050 63.189 63.200 0.065 0.000 0.884 263 S HN 0.412 nan 8.310 nan 0.000 0.491 264 I N 4.764 125.422 120.570 0.147 0.000 2.307 264 I HA 0.353 4.524 4.170 0.002 0.000 0.289 264 I C -0.129 176.131 176.117 0.239 0.000 1.021 264 I CA -0.279 61.087 61.300 0.109 0.000 1.224 264 I CB 0.301 38.324 38.000 0.039 0.000 1.376 264 I HN 0.501 nan 8.210 nan 0.000 0.470 265 I N 6.896 127.572 120.570 0.176 0.000 2.354 265 I HA 0.292 4.463 4.170 0.002 0.000 0.292 265 I C -0.407 175.779 176.117 0.115 0.000 0.989 265 I CA -0.755 60.656 61.300 0.185 0.000 1.188 265 I CB 1.989 40.024 38.000 0.058 0.000 1.342 265 I HN 0.309 nan 8.210 nan 0.000 0.457 266 L N 7.591 128.908 121.223 0.155 0.000 2.287 266 L HA 0.549 4.890 4.340 0.002 0.000 0.287 266 L C -1.333 175.654 176.870 0.195 0.000 1.022 266 L CA 0.008 54.882 54.840 0.057 0.000 0.814 266 L CB 0.645 42.606 42.059 -0.164 0.000 1.217 266 L HN 0.221 nan 8.230 nan 0.000 0.420 267 F N 6.100 126.012 119.950 -0.062 0.000 2.385 267 F HA 0.391 4.919 4.527 0.001 0.000 0.360 267 F C -0.044 175.609 175.800 -0.245 0.000 1.122 267 F CA -1.082 56.855 58.000 -0.104 0.000 1.090 267 F CB 1.131 40.107 39.000 -0.041 0.000 1.150 267 F HN 0.285 nan 8.300 nan 0.000 0.472 268 L N 4.643 125.722 121.223 -0.240 0.000 2.356 268 L HA 0.212 4.553 4.340 0.002 0.000 0.282 268 L C 0.359 177.131 176.870 -0.163 0.000 1.132 268 L CA -0.287 54.320 54.840 -0.388 0.000 0.923 268 L CB -0.162 41.382 42.059 -0.859 0.000 1.278 268 L HN 0.474 nan 8.230 nan 0.000 0.436 269 N N 2.535 121.190 118.700 -0.074 0.000 2.434 269 N HA 0.208 4.950 4.740 0.002 0.000 0.266 269 N C -0.011 175.516 175.510 0.028 0.000 1.223 269 N CA -0.361 52.683 53.050 -0.010 0.000 0.972 269 N CB 0.669 39.165 38.487 0.014 0.000 1.207 269 N HN 0.328 nan 8.380 nan 0.000 0.525 270 K N -0.723 119.705 120.400 0.046 0.000 3.071 270 K HA -0.247 4.074 4.320 0.002 0.000 0.265 270 K C 0.611 177.316 176.600 0.175 0.000 1.060 270 K CA 0.941 57.280 56.287 0.086 0.000 0.767 270 K CB -1.077 31.472 32.500 0.082 0.000 1.241 270 K HN 0.707 nan 8.250 nan 0.000 0.486 271 K N 0.308 120.820 120.400 0.187 0.000 2.209 271 K HA -0.201 4.120 4.320 0.002 0.000 0.204 271 K C 1.327 178.095 176.600 0.279 0.000 1.048 271 K CA 1.939 58.425 56.287 0.331 0.000 0.940 271 K CB -0.026 32.682 32.500 0.345 0.000 0.729 271 K HN 0.362 nan 8.250 nan 0.000 0.451 272 D N 1.977 122.460 120.400 0.139 0.000 2.144 272 D HA -0.200 4.442 4.640 0.002 0.000 0.199 272 D C 2.091 178.461 176.300 0.117 0.000 0.984 272 D CA 1.073 55.119 54.000 0.078 0.000 0.834 272 D CB -0.447 40.373 40.800 0.034 0.000 0.955 272 D HN 0.355 nan 8.370 nan 0.000 0.465 273 L N -1.009 120.304 121.223 0.150 0.000 2.095 273 L HA -0.013 4.328 4.340 0.002 0.000 0.204 273 L C 2.601 179.593 176.870 0.204 0.000 1.080 273 L CA 0.582 55.507 54.840 0.142 0.000 0.759 273 L CB -0.581 41.546 42.059 0.113 0.000 0.914 273 L HN -0.106 nan 8.230 nan 0.000 0.439 274 F N 1.438 121.484 119.950 0.160 0.000 2.063 274 F HA -0.346 4.182 4.527 0.002 0.000 0.298 274 F C 2.606 178.565 175.800 0.264 0.000 1.105 274 F CA 2.135 60.284 58.000 0.249 0.000 1.215 274 F CB -0.220 38.959 39.000 0.298 0.000 0.972 274 F HN 0.105 nan 8.300 nan 0.000 0.483 275 E N -0.361 120.007 120.200 0.279 0.000 2.070 275 E HA -0.327 4.024 4.350 0.002 0.000 0.197 275 E C 2.165 178.775 176.600 0.016 0.000 1.004 275 E CA 1.720 58.200 56.400 0.133 0.000 0.805 275 E CB -0.230 29.470 29.700 -0.001 0.000 0.744 275 E HN 0.420 nan 8.360 nan 0.000 0.451 276 E N 1.012 121.228 120.200 0.027 0.000 2.072 276 E HA -0.151 4.201 4.350 0.002 0.000 0.191 276 E C 1.880 178.474 176.600 -0.011 0.000 0.985 276 E CA 1.369 57.777 56.400 0.013 0.000 0.801 276 E CB -0.106 29.614 29.700 0.034 0.000 0.750 276 E HN 0.061 nan 8.360 nan 0.000 0.452 277 K N -0.268 120.121 120.400 -0.020 0.000 2.097 277 K HA -0.089 4.233 4.320 0.002 0.000 0.205 277 K C 2.088 178.679 176.600 -0.014 0.000 1.050 277 K CA 1.118 57.389 56.287 -0.026 0.000 0.938 277 K CB -0.230 32.255 32.500 -0.024 0.000 0.718 277 K HN 0.207 nan 8.250 nan 0.000 0.442 278 I N 1.833 122.322 120.570 -0.135 0.000 2.614 278 I HA -0.201 3.970 4.170 0.002 0.000 0.258 278 I C 1.214 177.293 176.117 -0.062 0.000 1.189 278 I CA 1.425 62.614 61.300 -0.184 0.000 1.462 278 I CB 0.058 37.735 38.000 -0.539 0.000 1.092 278 I HN 0.063 nan 8.210 nan 0.000 0.442 279 K N 0.828 121.205 120.400 -0.038 0.000 2.365 279 K HA -0.093 4.228 4.320 0.002 0.000 0.199 279 K C 1.380 177.982 176.600 0.004 0.000 1.045 279 K CA 1.255 57.537 56.287 -0.009 0.000 0.962 279 K CB -0.079 32.419 32.500 -0.003 0.000 0.759 279 K HN 0.439 nan 8.250 nan 0.000 0.469 280 K N -0.811 119.595 120.400 0.010 0.000 2.554 280 K HA 0.141 4.462 4.320 0.002 0.000 0.211 280 K C -0.194 176.419 176.600 0.022 0.000 1.226 280 K CA -0.155 56.139 56.287 0.011 0.000 1.025 280 K CB 1.183 33.681 32.500 -0.003 0.000 1.021 280 K HN -0.085 nan 8.250 nan 0.000 0.600 281 S N 2.260 117.995 115.700 0.059 0.000 2.733 281 S HA 0.486 4.957 4.470 0.002 0.000 0.294 281 S C -2.882 171.843 174.600 0.209 0.000 1.149 281 S CA -1.254 57.004 58.200 0.096 0.000 1.034 281 S CB 1.450 64.667 63.200 0.029 0.000 1.015 281 S HN -0.020 nan 8.310 nan 0.000 0.486 282 P HA 0.187 nan 4.420 nan 0.000 0.275 282 P C 0.705 178.104 177.300 0.165 0.000 1.227 282 P CA -0.603 62.578 63.100 0.134 0.000 0.781 282 P CB 0.605 32.365 31.700 0.101 0.000 0.906 283 L N 3.433 124.652 121.223 -0.006 0.000 2.217 283 L HA -0.099 4.242 4.340 0.002 0.000 0.211 283 L C 1.940 178.827 176.870 0.029 0.000 1.107 283 L CA 2.232 56.935 54.840 -0.229 0.000 0.783 283 L CB -1.577 40.120 42.059 -0.605 0.000 0.919 283 L HN 0.446 nan 8.230 nan 0.000 0.442 284 T N -3.328 111.301 114.554 0.125 0.000 2.977 284 T HA -0.184 4.168 4.350 0.002 0.000 0.271 284 T C 1.960 176.732 174.700 0.120 0.000 1.105 284 T CA 1.433 63.624 62.100 0.151 0.000 1.116 284 T CB -0.833 68.114 68.868 0.132 0.000 0.878 284 T HN 0.410 nan 8.240 nan 0.000 0.509 285 I N 0.217 120.857 120.570 0.117 0.000 2.335 285 I HA -0.149 4.022 4.170 0.002 0.000 0.251 285 I C 2.845 178.988 176.117 0.043 0.000 1.129 285 I CA 1.048 62.399 61.300 0.085 0.000 1.402 285 I CB -0.376 37.684 38.000 0.099 0.000 1.069 285 I HN 0.491 nan 8.210 nan 0.000 0.424 286 C N -0.563 118.756 119.300 0.031 0.000 2.520 286 C HA 0.048 4.509 4.460 0.002 0.000 0.291 286 C C 0.665 175.573 174.990 -0.137 0.000 1.364 286 C CA -0.098 58.824 59.018 -0.160 0.000 1.781 286 C CB -0.233 27.338 27.740 -0.282 0.000 2.171 286 C HN 0.351 nan 8.230 nan 0.000 0.516 287 Y N 1.292 121.715 120.300 0.206 0.000 2.805 287 Y HA 0.363 4.914 4.550 0.002 0.000 0.339 287 Y C -1.864 174.139 175.900 0.171 0.000 1.012 287 Y CA -2.401 55.833 58.100 0.224 0.000 1.262 287 Y CB 0.309 38.950 38.460 0.301 0.000 1.100 287 Y HN 0.214 nan 8.280 nan 0.000 0.559 288 P HA -0.174 nan 4.420 nan 0.000 0.221 288 P C 0.448 177.844 177.300 0.159 0.000 1.145 288 P CA 1.462 64.665 63.100 0.172 0.000 0.795 288 P CB 0.370 32.148 31.700 0.130 0.000 0.775 289 E N -2.573 117.747 120.200 0.199 0.000 2.489 289 E HA -0.074 4.277 4.350 0.002 0.000 0.193 289 E C 0.318 176.987 176.600 0.115 0.000 1.057 289 E CA -0.254 56.237 56.400 0.152 0.000 0.866 289 E CB -1.068 28.739 29.700 0.178 0.000 0.916 289 E HN 0.260 nan 8.360 nan 0.000 0.500 290 Y N 1.769 122.027 120.300 -0.069 0.000 2.729 290 Y HA 0.094 4.646 4.550 0.002 0.000 0.331 290 Y C 0.949 176.725 175.900 -0.207 0.000 1.208 290 Y CA -0.447 57.429 58.100 -0.374 0.000 1.521 290 Y CB 0.399 38.589 38.460 -0.450 0.000 1.233 290 Y HN 0.057 nan 8.280 nan 0.000 0.539 291 A N 5.022 127.405 122.820 -0.728 0.000 2.470 291 A HA 0.431 4.752 4.320 0.002 0.000 0.251 291 A C 1.065 178.210 177.584 -0.732 0.000 1.245 291 A CA 0.310 52.014 52.037 -0.557 0.000 0.932 291 A CB -0.563 18.280 19.000 -0.261 0.000 1.037 291 A HN 0.880 nan 8.150 nan 0.000 0.522 292 G N -0.016 107.912 108.800 -1.452 0.000 2.537 292 G HA2 0.440 4.402 3.960 0.002 0.000 0.297 292 G HA3 0.440 4.402 3.960 0.002 0.000 0.297 292 G C 0.402 175.013 174.900 -0.483 0.000 1.310 292 G CA 0.394 45.009 45.100 -0.807 0.000 1.027 292 G HN 0.646 nan 8.290 nan 0.000 0.505 293 S N -0.861 114.775 115.700 -0.107 0.000 2.669 293 S HA 0.165 4.637 4.470 0.002 0.000 0.270 293 S C 0.739 175.417 174.600 0.130 0.000 1.225 293 S CA -0.451 57.748 58.200 -0.001 0.000 0.991 293 S CB 1.118 64.319 63.200 0.001 0.000 0.987 293 S HN 0.727 nan 8.310 nan 0.000 0.552 294 N N 1.188 119.938 118.700 0.083 0.000 3.115 294 N HA 0.057 4.798 4.740 0.002 0.000 0.305 294 N C -0.179 175.352 175.510 0.035 0.000 1.305 294 N CA -0.177 52.910 53.050 0.063 0.000 1.154 294 N CB -0.974 37.535 38.487 0.037 0.000 1.454 294 N HN 0.757 nan 8.380 nan 0.000 0.551 295 T N -4.355 110.233 114.554 0.057 0.000 2.908 295 T HA 0.208 4.559 4.350 0.002 0.000 0.290 295 T C 0.725 175.476 174.700 0.086 0.000 1.034 295 T CA -0.911 61.230 62.100 0.068 0.000 1.010 295 T CB 1.386 70.299 68.868 0.074 0.000 1.068 295 T HN 0.131 nan 8.240 nan 0.000 0.481 296 Y N 1.779 122.088 120.300 0.014 0.000 2.097 296 Y HA -0.143 4.408 4.550 0.002 0.000 0.282 296 Y C 2.169 178.135 175.900 0.109 0.000 1.152 296 Y CA 2.180 60.325 58.100 0.074 0.000 1.136 296 Y CB -0.305 38.189 38.460 0.057 0.000 0.975 296 Y HN 0.810 nan 8.280 nan 0.000 0.498 297 E N 0.351 120.557 120.200 0.011 0.000 2.047 297 E HA -0.165 4.186 4.350 0.002 0.000 0.191 297 E C 2.129 178.669 176.600 -0.100 0.000 0.987 297 E CA 1.783 58.120 56.400 -0.105 0.000 0.799 297 E CB -0.242 29.480 29.700 0.037 0.000 0.752 297 E HN 0.615 nan 8.360 nan 0.000 0.449 298 E N 0.241 120.447 120.200 0.011 0.000 2.077 298 E HA -0.161 4.190 4.350 0.002 0.000 0.193 298 E C 2.035 178.715 176.600 0.133 0.000 0.989 298 E CA 1.032 57.486 56.400 0.091 0.000 0.800 298 E CB -0.150 29.633 29.700 0.139 0.000 0.746 298 E HN 0.269 nan 8.360 nan 0.000 0.452 299 A N 1.418 124.281 122.820 0.073 0.000 1.897 299 A HA 0.005 4.326 4.320 0.002 0.000 0.215 299 A C 2.378 179.986 177.584 0.041 0.000 1.181 299 A CA 1.365 53.388 52.037 -0.023 0.000 0.620 299 A CB -0.567 18.386 19.000 -0.078 0.000 0.821 299 A HN 0.275 nan 8.150 nan 0.000 0.443 300 A N 0.281 123.062 122.820 -0.064 0.000 1.859 300 A HA 0.054 4.375 4.320 0.002 0.000 0.217 300 A C 2.551 180.124 177.584 -0.018 0.000 1.198 300 A CA 2.555 54.456 52.037 -0.227 0.000 0.629 300 A CB -1.295 17.259 19.000 -0.743 0.000 0.830 300 A HN 1.189 nan 8.150 nan 0.000 0.446 301 A N -1.827 120.957 122.820 -0.060 0.000 1.927 301 A HA -0.225 4.096 4.320 0.002 0.000 0.220 301 A C 2.174 179.812 177.584 0.090 0.000 1.185 301 A CA 1.974 54.037 52.037 0.044 0.000 0.639 301 A CB -0.873 18.141 19.000 0.023 0.000 0.820 301 A HN 0.786 nan 8.150 nan 0.000 0.451 302 Y N 0.081 120.368 120.300 -0.022 0.000 2.242 302 Y HA -0.105 4.446 4.550 0.002 0.000 0.291 302 Y C 2.005 177.826 175.900 -0.132 0.000 1.137 302 Y CA 1.692 59.757 58.100 -0.058 0.000 1.181 302 Y CB -0.128 38.297 38.460 -0.058 0.000 0.989 302 Y HN 0.285 nan 8.280 nan 0.000 0.527 303 I N -0.042 120.564 120.570 0.061 0.000 2.286 303 I HA -0.303 3.868 4.170 0.002 0.000 0.245 303 I C 2.562 178.731 176.117 0.086 0.000 1.104 303 I CA 1.552 62.897 61.300 0.076 0.000 1.397 303 I CB -0.527 37.551 38.000 0.131 0.000 1.072 303 I HN 0.293 nan 8.210 nan 0.000 0.417 304 Q N 0.729 120.558 119.800 0.048 0.000 2.045 304 Q HA -0.272 4.070 4.340 0.002 0.000 0.206 304 Q C 2.538 178.534 176.000 -0.008 0.000 0.991 304 Q CA 2.622 58.431 55.803 0.009 0.000 0.851 304 Q CB -0.222 28.588 28.738 0.121 0.000 0.911 304 Q HN 0.563 nan 8.270 nan 0.000 0.418 305 C N 1.071 120.327 119.300 -0.073 0.000 2.413 305 C HA -0.136 4.325 4.460 0.002 0.000 0.276 305 C C 2.742 177.613 174.990 -0.198 0.000 1.248 305 C CA 0.759 59.691 59.018 -0.145 0.000 1.742 305 C CB -0.947 26.668 27.740 -0.209 0.000 2.017 305 C HN 0.612 nan 8.230 nan 0.000 0.481 306 Q N -0.271 119.345 119.800 -0.307 0.000 2.084 306 Q HA -0.123 4.218 4.340 0.002 0.000 0.202 306 Q C 1.997 177.892 176.000 -0.175 0.000 0.978 306 Q CA 1.695 57.305 55.803 -0.322 0.000 0.844 306 Q CB -0.552 27.890 28.738 -0.493 0.000 0.898 306 Q HN 0.725 nan 8.270 nan 0.000 0.426 307 F N 1.241 121.109 119.950 -0.137 0.000 2.146 307 F HA -0.105 4.424 4.527 0.002 0.000 0.298 307 F C 2.282 178.062 175.800 -0.033 0.000 1.096 307 F CA 1.071 58.994 58.000 -0.128 0.000 1.275 307 F CB -0.047 38.736 39.000 -0.362 0.000 1.008 307 F HN 0.137 nan 8.300 nan 0.000 0.480 308 E N -0.248 120.020 120.200 0.113 0.000 2.208 308 E HA -0.171 4.180 4.350 0.002 0.000 0.193 308 E C 1.284 177.927 176.600 0.071 0.000 0.988 308 E CA 0.995 57.459 56.400 0.106 0.000 0.828 308 E CB -0.140 29.575 29.700 0.024 0.000 0.763 308 E HN 0.318 nan 8.360 nan 0.000 0.478 309 D N 0.428 120.833 120.400 0.008 0.000 2.348 309 D HA -0.068 4.574 4.640 0.002 0.000 0.216 309 D C 1.571 177.865 176.300 -0.009 0.000 0.970 309 D CA 0.501 54.487 54.000 -0.023 0.000 0.889 309 D CB 0.067 40.823 40.800 -0.074 0.000 0.912 309 D HN 0.195 nan 8.370 nan 0.000 0.524 310 L N 0.104 121.346 121.223 0.032 0.000 2.465 310 L HA -0.038 4.304 4.340 0.002 0.000 0.224 310 L C 0.975 177.841 176.870 -0.007 0.000 1.145 310 L CA -0.015 54.837 54.840 0.020 0.000 0.834 310 L CB -0.416 41.684 42.059 0.067 0.000 0.944 310 L HN -0.100 nan 8.230 nan 0.000 0.451 311 N N 1.552 120.264 118.700 0.020 0.000 2.429 311 N HA -0.067 4.674 4.740 0.002 0.000 0.271 311 N C 0.654 176.144 175.510 -0.032 0.000 1.272 311 N CA 0.600 53.635 53.050 -0.025 0.000 0.921 311 N CB 0.663 39.152 38.487 0.003 0.000 1.128 311 N HN 0.136 nan 8.380 nan 0.000 0.481 312 K N 2.626 122.999 120.400 -0.045 0.000 2.459 312 K HA 0.113 4.434 4.320 0.002 0.000 0.193 312 K C 0.078 176.660 176.600 -0.029 0.000 1.030 312 K CA 0.591 56.858 56.287 -0.034 0.000 1.026 312 K CB 0.442 32.922 32.500 -0.032 0.000 0.809 312 K HN 0.399 nan 8.250 nan 0.000 0.504 313 R N 0.472 120.953 120.500 -0.032 0.000 2.701 313 R HA 0.184 4.525 4.340 0.002 0.000 0.281 313 R C 0.083 176.364 176.300 -0.030 0.000 1.367 313 R CA -0.167 55.916 56.100 -0.028 0.000 1.510 313 R CB 0.553 30.837 30.300 -0.027 0.000 1.306 313 R HN -0.023 nan 8.270 nan 0.000 0.682 314 K N 0.228 120.611 120.400 -0.029 0.000 2.280 314 K HA -0.114 4.207 4.320 0.002 0.000 0.202 314 K C 0.629 177.210 176.600 -0.031 0.000 1.047 314 K CA 1.024 57.293 56.287 -0.032 0.000 0.942 314 K CB 0.237 32.721 32.500 -0.027 0.000 0.739 314 K HN 0.172 nan 8.250 nan 0.000 0.457 315 D N -0.356 120.030 120.400 -0.025 0.000 2.305 315 D HA -0.050 4.591 4.640 0.002 0.000 0.206 315 D C 1.714 178.002 176.300 -0.020 0.000 0.974 315 D CA 1.057 55.044 54.000 -0.021 0.000 0.871 315 D CB 0.392 41.182 40.800 -0.016 0.000 0.947 315 D HN 0.286 nan 8.370 nan 0.000 0.516 316 T N -3.107 111.435 114.554 -0.021 0.000 3.001 316 T HA 0.194 4.545 4.350 0.002 0.000 0.251 316 T C 0.708 175.395 174.700 -0.022 0.000 1.040 316 T CA -0.222 61.867 62.100 -0.019 0.000 0.985 316 T CB 0.800 69.658 68.868 -0.016 0.000 1.011 316 T HN -0.172 nan 8.240 nan 0.000 0.509 317 K N 0.977 121.357 120.400 -0.034 0.000 2.541 317 K HA 0.447 4.768 4.320 0.002 0.000 0.250 317 K C -1.527 175.027 176.600 -0.077 0.000 0.950 317 K CA -0.462 55.800 56.287 -0.043 0.000 0.805 317 K CB 2.163 34.640 32.500 -0.038 0.000 1.166 317 K HN 0.177 nan 8.250 nan 0.000 0.430 318 E N 4.162 124.290 120.200 -0.121 0.000 2.216 318 E HA 0.344 4.696 4.350 0.002 0.000 0.279 318 E C -0.863 175.514 176.600 -0.371 0.000 0.997 318 E CA -0.693 55.547 56.400 -0.268 0.000 0.817 318 E CB 0.949 30.432 29.700 -0.362 0.000 1.096 318 E HN 0.482 nan 8.360 nan 0.000 0.393 319 I N 4.029 124.398 120.570 -0.334 0.000 2.392 319 I HA 0.189 4.360 4.170 0.002 0.000 0.295 319 I C -0.962 174.899 176.117 -0.427 0.000 0.985 319 I CA -0.721 60.431 61.300 -0.247 0.000 1.221 319 I CB 0.879 38.893 38.000 0.023 0.000 1.366 319 I HN 0.509 nan 8.210 nan 0.000 0.467 320 Y N 3.835 124.181 120.300 0.076 0.000 2.504 320 Y HA 0.331 4.882 4.550 0.003 0.000 0.339 320 Y C 0.407 176.349 175.900 0.071 0.000 0.974 320 Y CA -0.708 57.436 58.100 0.074 0.000 1.232 320 Y CB 0.844 39.400 38.460 0.159 0.000 1.108 320 Y HN 0.407 nan 8.280 nan 0.000 0.509 321 T N 4.118 118.679 114.554 0.012 0.000 2.799 321 T HA 0.361 4.712 4.350 0.002 0.000 0.286 321 T C -0.520 174.026 174.700 -0.257 0.000 0.973 321 T CA -0.611 61.443 62.100 -0.077 0.000 1.035 321 T CB 0.320 69.094 68.868 -0.157 0.000 0.932 321 T HN 0.527 nan 8.240 nan 0.000 0.469 322 H N 1.338 120.440 119.070 0.053 0.000 2.851 322 H HA 0.363 4.920 4.556 0.002 0.000 0.372 322 H C -1.155 174.071 175.328 -0.169 0.000 1.158 322 H CA -0.675 55.402 56.048 0.048 0.000 1.159 322 H CB 1.557 31.355 29.762 0.061 0.000 1.757 322 H HN 0.461 nan 8.280 nan 0.000 0.546 323 F N 1.683 121.663 119.950 0.050 0.000 2.415 323 F HA 0.294 4.822 4.527 0.002 0.000 0.348 323 F C 0.846 176.612 175.800 -0.057 0.000 1.119 323 F CA -0.365 57.636 58.000 0.000 0.000 1.069 323 F CB 1.747 40.775 39.000 0.047 0.000 1.124 323 F HN 0.384 nan 8.300 nan 0.000 0.472 324 T N -0.325 114.237 114.554 0.013 0.000 2.906 324 T HA 0.486 4.837 4.350 0.002 0.000 0.295 324 T C -1.252 173.429 174.700 -0.031 0.000 1.061 324 T CA -0.924 61.108 62.100 -0.113 0.000 1.000 324 T CB 1.518 70.152 68.868 -0.391 0.000 1.103 324 T HN 0.715 nan 8.240 nan 0.000 0.486 325 C N 2.808 122.079 119.300 -0.049 0.000 2.362 325 C HA 0.781 5.243 4.460 0.002 0.000 0.309 325 C C 1.826 176.776 174.990 -0.067 0.000 1.110 325 C CA -0.015 58.984 59.018 -0.032 0.000 1.485 325 C CB -1.193 26.537 27.740 -0.017 0.000 1.949 325 C HN 1.142 nan 8.230 nan 0.000 0.419 326 A N 3.566 126.346 122.820 -0.066 0.000 1.978 326 A HA -0.139 4.182 4.320 0.002 0.000 0.220 326 A C 2.133 179.658 177.584 -0.098 0.000 1.170 326 A CA 2.567 54.559 52.037 -0.076 0.000 0.636 326 A CB -0.686 18.287 19.000 -0.046 0.000 0.810 326 A HN 1.159 nan 8.150 nan 0.000 0.448 327 T N -2.715 111.777 114.554 -0.103 0.000 3.118 327 T HA 0.031 4.382 4.350 0.002 0.000 0.260 327 T C 0.417 175.049 174.700 -0.113 0.000 1.139 327 T CA 0.644 62.664 62.100 -0.133 0.000 1.085 327 T CB -0.137 68.624 68.868 -0.177 0.000 0.934 327 T HN 0.349 nan 8.240 nan 0.000 0.518 328 D N 0.908 121.255 120.400 -0.089 0.000 2.427 328 D HA 0.569 5.210 4.640 0.002 0.000 0.226 328 D C 1.115 177.373 176.300 -0.070 0.000 1.076 328 D CA -0.358 53.603 54.000 -0.065 0.000 0.849 328 D CB 1.412 42.186 40.800 -0.042 0.000 1.052 328 D HN 0.125 nan 8.370 nan 0.000 0.515 329 A N 4.720 127.492 122.820 -0.080 0.000 1.972 329 A HA -0.170 4.151 4.320 0.002 0.000 0.219 329 A C 1.983 179.521 177.584 -0.077 0.000 1.169 329 A CA 1.472 53.441 52.037 -0.112 0.000 0.635 329 A CB -0.242 18.682 19.000 -0.126 0.000 0.810 329 A HN 0.600 nan 8.150 nan 0.000 0.446 330 K N 0.064 120.461 120.400 -0.005 0.000 2.097 330 K HA -0.151 4.170 4.320 0.002 0.000 0.205 330 K C 2.055 178.779 176.600 0.206 0.000 1.050 330 K CA 1.369 57.721 56.287 0.108 0.000 0.938 330 K CB -0.273 32.311 32.500 0.140 0.000 0.718 330 K HN 0.566 nan 8.250 nan 0.000 0.442 331 N N 0.382 119.137 118.700 0.091 0.000 2.084 331 N HA -0.153 4.589 4.740 0.002 0.000 0.190 331 N C 1.662 177.196 175.510 0.040 0.000 1.030 331 N CA 1.634 54.730 53.050 0.076 0.000 0.849 331 N CB 0.054 38.543 38.487 0.004 0.000 1.012 331 N HN 0.068 nan 8.380 nan 0.000 0.423 332 V N 1.392 121.281 119.914 -0.042 0.000 2.453 332 V HA -0.179 3.942 4.120 0.002 0.000 0.247 332 V C 2.656 178.714 176.094 -0.059 0.000 1.048 332 V CA 1.572 63.816 62.300 -0.094 0.000 1.049 332 V CB -0.668 31.068 31.823 -0.146 0.000 0.672 332 V HN 0.413 nan 8.190 nan 0.000 0.457 333 Q N -0.169 119.563 119.800 -0.114 0.000 2.002 333 Q HA -0.248 4.094 4.340 0.002 0.000 0.204 333 Q C 2.117 178.043 176.000 -0.124 0.000 0.988 333 Q CA 2.442 58.122 55.803 -0.205 0.000 0.843 333 Q CB -0.258 28.263 28.738 -0.360 0.000 0.908 333 Q HN 0.573 nan 8.270 nan 0.000 0.420 334 F N -0.551 119.401 119.950 0.003 0.000 2.186 334 F HA -0.162 4.366 4.527 0.003 0.000 0.299 334 F C 2.238 178.055 175.800 0.028 0.000 1.090 334 F CA 0.805 58.825 58.000 0.033 0.000 1.307 334 F CB -0.292 38.722 39.000 0.024 0.000 1.019 334 F HN -0.018 nan 8.300 nan 0.000 0.489 335 V N -0.765 119.237 119.914 0.147 0.000 2.358 335 V HA -0.294 3.827 4.120 0.002 0.000 0.246 335 V C 2.111 178.196 176.094 -0.016 0.000 1.047 335 V CA 1.659 63.945 62.300 -0.022 0.000 1.035 335 V CB -0.682 31.024 31.823 -0.195 0.000 0.658 335 V HN 0.289 nan 8.190 nan 0.000 0.452 336 F N 1.335 121.262 119.950 -0.039 0.000 2.234 336 F HA -0.132 4.396 4.527 0.001 0.000 0.299 336 F C 2.093 177.970 175.800 0.129 0.000 1.087 336 F CA 1.781 59.807 58.000 0.043 0.000 1.340 336 F CB -0.290 38.712 39.000 0.004 0.000 1.031 336 F HN 0.256 nan 8.300 nan 0.000 0.500 337 D N 0.185 120.668 120.400 0.137 0.000 2.092 337 D HA -0.210 4.431 4.640 0.002 0.000 0.193 337 D C 2.259 178.586 176.300 0.045 0.000 0.994 337 D CA 1.667 55.773 54.000 0.177 0.000 0.828 337 D CB -0.360 40.541 40.800 0.169 0.000 0.963 337 D HN 0.272 nan 8.370 nan 0.000 0.450 338 A N -0.259 122.584 122.820 0.038 0.000 1.930 338 A HA -0.070 4.252 4.320 0.002 0.000 0.217 338 A C 2.548 180.105 177.584 -0.045 0.000 1.175 338 A CA 1.387 53.448 52.037 0.039 0.000 0.627 338 A CB -0.686 18.396 19.000 0.137 0.000 0.815 338 A HN 0.217 nan 8.150 nan 0.000 0.443 339 V N -0.515 119.305 119.914 -0.158 0.000 2.407 339 V HA -0.203 3.918 4.120 0.002 0.000 0.248 339 V C 2.730 178.678 176.094 -0.244 0.000 1.055 339 V CA 2.446 64.633 62.300 -0.187 0.000 1.049 339 V CB -0.999 30.725 31.823 -0.166 0.000 0.662 339 V HN 0.591 nan 8.190 nan 0.000 0.455 340 T N -0.987 113.368 114.554 -0.332 0.000 2.777 340 T HA -0.190 4.161 4.350 0.002 0.000 0.266 340 T C 1.832 176.448 174.700 -0.140 0.000 1.040 340 T CA 1.459 63.414 62.100 -0.242 0.000 1.141 340 T CB -0.372 68.370 68.868 -0.210 0.000 0.868 340 T HN 0.496 nan 8.240 nan 0.000 0.444 341 D N 0.656 120.990 120.400 -0.111 0.000 2.126 341 D HA -0.125 4.517 4.640 0.002 0.000 0.190 341 D C 2.168 178.409 176.300 -0.098 0.000 1.001 341 D CA 1.187 55.139 54.000 -0.081 0.000 0.841 341 D CB -0.097 40.682 40.800 -0.036 0.000 0.949 341 D HN 0.161 nan 8.370 nan 0.000 0.446 342 V N 1.137 120.971 119.914 -0.134 0.000 2.295 342 V HA -0.246 3.875 4.120 0.002 0.000 0.246 342 V C 2.618 178.591 176.094 -0.202 0.000 1.049 342 V CA 1.259 63.433 62.300 -0.211 0.000 1.024 342 V CB -0.353 31.226 31.823 -0.407 0.000 0.648 342 V HN 0.219 nan 8.190 nan 0.000 0.447 343 I N -0.494 119.968 120.570 -0.181 0.000 2.208 343 I HA -0.289 3.882 4.170 0.002 0.000 0.245 343 I C 2.270 178.322 176.117 -0.107 0.000 1.097 343 I CA 1.846 63.069 61.300 -0.129 0.000 1.363 343 I CB -0.338 37.611 38.000 -0.085 0.000 1.051 343 I HN 0.230 nan 8.210 nan 0.000 0.413 344 I N 0.411 120.919 120.570 -0.103 0.000 2.226 344 I HA -0.303 3.868 4.170 0.002 0.000 0.245 344 I C 2.432 178.502 176.117 -0.079 0.000 1.100 344 I CA 1.572 62.815 61.300 -0.095 0.000 1.374 344 I CB -0.247 37.694 38.000 -0.098 0.000 1.057 344 I HN 0.151 nan 8.210 nan 0.000 0.413 345 K N 0.305 120.660 120.400 -0.074 0.000 2.155 345 K HA -0.086 4.236 4.320 0.002 0.000 0.203 345 K C 1.387 177.959 176.600 -0.047 0.000 1.052 345 K CA 1.165 57.420 56.287 -0.054 0.000 0.948 345 K CB 0.009 32.483 32.500 -0.042 0.000 0.728 345 K HN 0.248 nan 8.250 nan 0.000 0.448 346 N N -0.069 118.595 118.700 -0.060 0.000 2.282 346 N HA 0.032 4.773 4.740 0.002 0.000 0.185 346 N C -0.537 174.946 175.510 -0.045 0.000 1.099 346 N CA 0.348 53.373 53.050 -0.042 0.000 0.878 346 N CB 0.675 39.139 38.487 -0.039 0.000 0.993 346 N HN 0.068 nan 8.380 nan 0.000 0.481 347 N N 0.832 119.495 118.700 -0.061 0.000 2.666 347 N HA 0.100 4.841 4.740 0.002 0.000 0.253 347 N C -0.491 174.973 175.510 -0.077 0.000 1.621 347 N CA -0.131 52.880 53.050 -0.065 0.000 0.785 347 N CB 1.391 39.837 38.487 -0.069 0.000 1.332 347 N HN 0.174 nan 8.380 nan 0.000 0.514 348 L N 0.000 121.181 121.223 -0.070 0.000 2.949 348 L HA 0.000 4.341 4.340 0.002 0.000 0.249 348 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 348 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 348 L HN 0.000 nan 8.230 nan 0.000 0.502