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 1vrl_1_A DATA FIRST_RESID 9 DATA SEQUENCE PAREFQRDLL DWFARERRDL PWRKDRDPYK VWVSEVMLQQ TRVETVIPYF DATA SEQUENCE EQFIDRFPTL EALADADEDE VLKAWEGLGY YSRVRNLHAA VKEVKTRYGG DATA SEQUENCE KVPDDPDEFS RLKGVGPYTV GAVLSLAYGV PEPAVNGNVM RVLSRLFLVT DATA SEQUENCE DDIAKPSTRK RFEQIVREIM AYENPGAFNE ALIELGALVC TPRRPSCLLC DATA SEQUENCE PVQAYCQAFA EGVAEELPVK MKKTAVKQVP LAVAVLADDE GRVLIRKRDS DATA SEQUENCE TGLLANLWEF PSCETDXXDG KEKLEQMVGX XXXLQVELTE PIVSFEHAFS DATA SEQUENCE HLVWQLTVFP GRLVHGGPVE EPYRLAPEDE LKAYAFPVSH QRVWREYKEW DATA SEQUENCE AS 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.473 177.300 0.289 0.000 1.155 9 P CA 0.000 63.260 63.100 0.267 0.000 0.800 9 P CB 0.000 31.937 31.700 0.395 0.000 0.726 10 A N 0.806 123.744 122.820 0.196 0.000 1.969 10 A HA -0.324 3.473 4.320 -0.871 0.000 0.223 10 A C 2.159 179.868 177.584 0.209 0.000 1.218 10 A CA 1.977 54.119 52.037 0.176 0.000 0.667 10 A CB -0.148 nan 19.000 nan 0.000 0.826 10 A HN 0.228 nan 8.150 nan 0.000 0.472 11 R N -1.709 118.905 120.500 0.191 0.000 2.112 11 R HA 0.052 3.870 4.340 -0.871 0.000 0.216 11 R C 2.519 178.949 176.300 0.217 0.000 1.080 11 R CA 1.447 57.651 56.100 0.173 0.000 0.996 11 R CB -0.843 29.532 30.300 0.125 0.000 0.902 11 R HN 0.752 nan 8.270 nan 0.000 0.449 12 E N 0.695 121.072 120.200 0.296 0.000 2.077 12 E HA -0.176 3.651 4.350 -0.871 0.000 0.193 12 E C 1.664 178.507 176.600 0.405 0.000 0.989 12 E CA 1.269 57.894 56.400 0.373 0.000 0.800 12 E CB -0.815 29.157 29.700 0.454 0.000 0.746 12 E HN 0.361 nan 8.360 nan 0.000 0.452 13 F N 1.392 121.398 119.950 0.094 0.000 2.010 13 F HA -0.246 3.766 4.527 -0.858 0.000 0.296 13 F C 2.813 178.542 175.800 -0.120 0.000 1.146 13 F CA 2.537 60.241 58.000 -0.493 0.000 1.181 13 F CB -0.236 38.461 39.000 -0.505 0.000 0.965 13 F HN 0.236 nan 8.300 nan 0.000 0.480 14 Q N 0.103 119.986 119.800 0.139 0.000 2.065 14 Q HA -0.364 3.454 4.340 -0.871 0.000 0.213 14 Q C 2.419 178.425 176.000 0.010 0.000 1.012 14 Q CA 2.839 58.724 55.803 0.137 0.000 0.876 14 Q CB -0.994 27.865 28.738 0.201 0.000 0.954 14 Q HN 0.574 nan 8.270 nan 0.000 0.413 15 R N 1.583 122.117 120.500 0.058 0.000 2.113 15 R HA -0.233 3.585 4.340 -0.871 0.000 0.244 15 R C 1.800 178.116 176.300 0.028 0.000 1.142 15 R CA 2.259 58.395 56.100 0.061 0.000 0.953 15 R CB -1.735 28.620 30.300 0.092 0.000 0.860 15 R HN 0.426 nan 8.270 nan 0.000 0.438 16 D N -0.013 120.380 120.400 -0.011 0.000 2.117 16 D HA -0.094 4.023 4.640 -0.871 0.000 0.198 16 D C 2.050 178.297 176.300 -0.088 0.000 0.982 16 D CA 1.548 55.537 54.000 -0.019 0.000 0.828 16 D CB -0.090 40.721 40.800 0.020 0.000 0.967 16 D HN 0.311 nan 8.370 nan 0.000 0.464 17 L N 0.993 122.035 121.223 -0.302 0.000 1.973 17 L HA -0.100 3.718 4.340 -0.871 0.000 0.208 17 L C 2.417 179.308 176.870 0.034 0.000 1.073 17 L CA 1.316 55.974 54.840 -0.304 0.000 0.746 17 L CB -0.754 40.875 42.059 -0.716 0.000 0.891 17 L HN -0.042 nan 8.230 nan 0.000 0.433 18 L N -0.284 120.950 121.223 0.018 0.000 2.051 18 L HA -0.314 3.503 4.340 -0.871 0.000 0.214 18 L C 2.212 179.201 176.870 0.198 0.000 1.076 18 L CA 1.728 56.653 54.840 0.141 0.000 0.758 18 L CB -0.853 41.282 42.059 0.126 0.000 0.890 18 L HN 0.387 nan 8.230 nan 0.000 0.433 19 D N -1.135 119.350 120.400 0.141 0.000 2.078 19 D HA -0.243 3.874 4.640 -0.871 0.000 0.193 19 D C 1.603 177.980 176.300 0.129 0.000 0.990 19 D CA 1.235 55.302 54.000 0.111 0.000 0.827 19 D CB -0.317 40.538 40.800 0.091 0.000 0.975 19 D HN 0.389 nan 8.370 nan 0.000 0.451 20 W N 0.618 121.917 121.300 -0.002 0.000 2.305 20 W HA -0.317 3.957 4.660 -0.643 0.000 0.308 20 W C 1.922 178.466 176.519 0.043 0.000 1.226 20 W CA 1.333 58.676 57.345 -0.004 0.000 1.253 20 W CB -0.592 28.848 29.460 -0.034 0.000 1.146 20 W HN -0.001 nan 8.180 nan 0.000 0.507 21 F N 1.467 121.393 119.950 -0.040 0.000 2.102 21 F HA -0.153 4.197 4.527 -0.295 0.000 0.298 21 F C 2.416 178.013 175.800 -0.338 0.000 1.105 21 F CA 2.648 60.468 58.000 -0.300 0.000 1.239 21 F CB -1.264 37.734 39.000 -0.004 0.000 0.991 21 F HN -0.037 nan 8.300 nan 0.000 0.474 22 A N 1.004 123.711 122.820 -0.189 0.000 1.948 22 A HA -0.259 3.538 4.320 -0.871 0.000 0.220 22 A C 2.247 179.631 177.584 -0.334 0.000 1.177 22 A CA 2.297 54.175 52.037 -0.265 0.000 0.636 22 A CB -0.816 18.128 19.000 -0.093 0.000 0.815 22 A HN 0.633 nan 8.150 nan 0.000 0.449 23 R N -2.056 118.248 120.500 -0.327 0.000 2.265 23 R HA 0.260 4.078 4.340 -0.871 0.000 0.194 23 R C 1.148 177.202 176.300 -0.411 0.000 0.931 23 R CA 0.992 56.909 56.100 -0.306 0.000 1.032 23 R CB 0.003 30.182 30.300 -0.201 0.000 0.980 23 R HN 0.278 nan 8.270 nan 0.000 0.497 24 E N 1.527 121.334 120.200 -0.656 0.000 2.473 24 E HA 0.069 3.897 4.350 -0.871 0.000 0.204 24 E C -0.233 175.978 176.600 -0.649 0.000 0.994 24 E CA -0.168 55.804 56.400 -0.713 0.000 0.945 24 E CB 0.411 29.423 29.700 -1.146 0.000 0.990 24 E HN 0.290 nan 8.360 nan 0.000 0.493 25 R N 1.410 121.463 120.500 -0.746 0.000 2.502 25 R HA 0.084 3.901 4.340 -0.871 0.000 0.292 25 R C -0.436 175.617 176.300 -0.410 0.000 0.998 25 R CA -0.010 55.702 56.100 -0.647 0.000 1.056 25 R CB 0.324 29.944 30.300 -1.133 0.000 0.939 25 R HN -0.125 nan 8.270 nan 0.000 0.411 26 R N 2.369 122.706 120.500 -0.272 0.000 2.694 26 R HA -0.040 3.777 4.340 -0.871 0.000 0.268 26 R C -0.422 175.720 176.300 -0.264 0.000 1.061 26 R CA 0.149 56.114 56.100 -0.226 0.000 1.133 26 R CB 0.357 30.558 30.300 -0.164 0.000 1.020 26 R HN 0.649 nan 8.270 nan 0.000 0.475 27 D N 2.122 122.374 120.400 -0.247 0.000 2.631 27 D HA 0.134 4.251 4.640 -0.871 0.000 0.227 27 D C -0.511 175.596 176.300 -0.323 0.000 1.146 27 D CA 0.016 53.863 54.000 -0.255 0.000 1.009 27 D CB 0.109 40.791 40.800 -0.196 0.000 1.057 27 D HN 0.132 nan 8.370 nan 0.000 0.509 28 L N 1.856 122.798 121.223 -0.468 0.000 2.395 28 L HA 0.275 4.093 4.340 -0.871 0.000 0.269 28 L C -1.056 175.321 176.870 -0.821 0.000 1.133 28 L CA -1.791 52.571 54.840 -0.795 0.000 0.812 28 L CB 0.856 42.158 42.059 -1.262 0.000 1.125 28 L HN 0.136 nan 8.230 nan 0.000 0.452 29 P HA -0.222 nan 4.420 nan 0.000 0.217 29 P C 0.957 178.104 177.300 -0.255 0.000 1.162 29 P CA 1.713 64.605 63.100 -0.346 0.000 0.901 29 P CB -0.083 31.562 31.700 -0.092 0.000 0.793 30 W N -0.932 120.131 121.300 -0.396 0.000 2.848 30 W HA 0.109 4.254 4.660 -0.858 0.000 0.241 30 W C 1.327 177.786 176.519 -0.099 0.000 1.289 30 W CA 0.008 57.165 57.345 -0.313 0.000 1.396 30 W CB -1.243 27.859 29.460 -0.598 0.000 1.138 30 W HN -0.130 nan 8.180 nan 0.000 0.677 31 R N 0.632 120.991 120.500 -0.235 0.000 2.362 31 R HA 0.138 3.955 4.340 -0.871 0.000 0.227 31 R C 1.734 177.995 176.300 -0.065 0.000 0.905 31 R CA -0.055 55.976 56.100 -0.115 0.000 1.067 31 R CB 0.043 30.211 30.300 -0.221 0.000 1.078 31 R HN 0.208 nan 8.270 nan 0.000 0.516 32 K N 0.813 121.192 120.400 -0.035 0.000 2.057 32 K HA -0.127 3.670 4.320 -0.871 0.000 0.207 32 K C 0.260 176.876 176.600 0.027 0.000 1.049 32 K CA 1.662 57.946 56.287 -0.004 0.000 0.931 32 K CB 0.032 32.552 32.500 0.033 0.000 0.714 32 K HN 0.282 nan 8.250 nan 0.000 0.440 33 D N -2.465 117.974 120.400 0.064 0.000 2.652 33 D HA 0.212 4.330 4.640 -0.871 0.000 0.285 33 D C -0.139 176.207 176.300 0.077 0.000 1.173 33 D CA -0.896 53.144 54.000 0.067 0.000 0.981 33 D CB 0.764 41.613 40.800 0.082 0.000 1.440 33 D HN -0.321 nan 8.370 nan 0.000 0.485 34 R N 0.036 120.570 120.500 0.058 0.000 2.633 34 R HA 0.212 4.030 4.340 -0.871 0.000 0.348 34 R C -0.622 175.682 176.300 0.006 0.000 1.100 34 R CA -0.476 55.645 56.100 0.034 0.000 1.068 34 R CB -0.667 29.643 30.300 0.015 0.000 1.351 34 R HN 0.537 nan 8.270 nan 0.000 0.575 35 D N 1.552 121.988 120.400 0.061 0.000 2.434 35 D HA 0.029 4.146 4.640 -0.871 0.000 0.252 35 D C -1.488 174.847 176.300 0.057 0.000 1.185 35 D CA -1.808 52.237 54.000 0.074 0.000 0.886 35 D CB 1.459 42.352 40.800 0.155 0.000 1.148 35 D HN -0.070 nan 8.370 nan 0.000 0.483 36 P HA -0.204 nan 4.420 nan 0.000 0.217 36 P C 0.997 178.422 177.300 0.208 0.000 1.151 36 P CA 1.112 64.154 63.100 -0.097 0.000 0.849 36 P CB -0.118 31.423 31.700 -0.265 0.000 0.787 37 Y N 1.426 121.830 120.300 0.174 0.000 2.133 37 Y HA -0.194 3.835 4.550 -0.868 0.000 0.287 37 Y C 1.951 178.022 175.900 0.285 0.000 1.134 37 Y CA 1.642 59.904 58.100 0.271 0.000 1.133 37 Y CB -0.754 37.830 38.460 0.207 0.000 0.987 37 Y HN -0.241 nan 8.280 nan 0.000 0.502 38 K N -0.054 120.415 120.400 0.116 0.000 2.032 38 K HA -0.145 3.653 4.320 -0.871 0.000 0.209 38 K C 2.256 178.989 176.600 0.222 0.000 1.048 38 K CA 1.665 58.043 56.287 0.151 0.000 0.927 38 K CB -1.241 31.455 32.500 0.327 0.000 0.712 38 K HN 0.334 nan 8.250 nan 0.000 0.441 39 V N 0.480 120.501 119.914 0.179 0.000 2.255 39 V HA -0.236 3.361 4.120 -0.871 0.000 0.247 39 V C 2.162 178.351 176.094 0.158 0.000 1.051 39 V CA 1.869 64.245 62.300 0.127 0.000 1.018 39 V CB -0.641 31.219 31.823 0.062 0.000 0.641 39 V HN 0.391 nan 8.190 nan 0.000 0.445 40 W N 0.790 122.085 121.300 -0.009 0.000 2.318 40 W HA -0.193 3.941 4.660 -0.875 0.000 0.313 40 W C 2.330 178.857 176.519 0.013 0.000 1.221 40 W CA 2.018 59.392 57.345 0.050 0.000 1.266 40 W CB -0.919 28.624 29.460 0.139 0.000 1.150 40 W HN 0.132 nan 8.180 nan 0.000 0.496 41 V N 1.344 121.275 119.914 0.028 0.000 2.358 41 V HA -0.304 3.293 4.120 -0.871 0.000 0.246 41 V C 2.703 178.771 176.094 -0.042 0.000 1.047 41 V CA 2.514 64.729 62.300 -0.142 0.000 1.035 41 V CB -1.404 30.257 31.823 -0.270 0.000 0.658 41 V HN 0.353 nan 8.190 nan 0.000 0.452 42 S N -0.439 115.245 115.700 -0.025 0.000 2.371 42 S HA -0.170 3.777 4.470 -0.871 0.000 0.224 42 S C 1.841 176.192 174.600 -0.414 0.000 1.029 42 S CA 1.037 58.987 58.200 -0.417 0.000 0.978 42 S CB -0.388 62.190 63.200 -1.037 0.000 0.833 42 S HN 0.559 nan 8.310 nan 0.000 0.466 43 E N 1.172 121.266 120.200 -0.177 0.000 2.153 43 E HA -0.035 3.792 4.350 -0.871 0.000 0.194 43 E C 2.272 178.911 176.600 0.065 0.000 0.988 43 E CA 0.958 57.347 56.400 -0.018 0.000 0.811 43 E CB -0.591 29.188 29.700 0.132 0.000 0.746 43 E HN 0.480 nan 8.360 nan 0.000 0.466 44 V N 1.063 121.035 119.914 0.097 0.000 2.453 44 V HA -0.183 3.414 4.120 -0.871 0.000 0.247 44 V C 2.343 178.509 176.094 0.120 0.000 1.048 44 V CA 1.257 63.637 62.300 0.132 0.000 1.049 44 V CB -0.367 31.523 31.823 0.111 0.000 0.672 44 V HN 0.251 nan 8.190 nan 0.000 0.457 45 M N -0.785 118.821 119.600 0.010 0.000 2.229 45 M HA -0.100 3.857 4.480 -0.871 0.000 0.264 45 M C 1.934 178.118 176.300 -0.193 0.000 1.063 45 M CA 1.695 56.901 55.300 -0.157 0.000 1.114 45 M CB -0.319 32.063 32.600 -0.363 0.000 1.387 45 M HN 0.267 nan 8.290 nan 0.000 0.420 46 L N -0.063 121.034 121.223 -0.209 0.000 2.552 46 L HA -0.059 3.759 4.340 -0.871 0.000 0.227 46 L C 0.637 177.439 176.870 -0.114 0.000 1.146 46 L CA 0.101 54.821 54.840 -0.199 0.000 0.858 46 L CB -0.401 41.498 42.059 -0.267 0.000 0.969 46 L HN 0.315 nan 8.230 nan 0.000 0.451 47 Q N 0.909 120.679 119.800 -0.050 0.000 2.262 47 Q HA 0.030 3.848 4.340 -0.871 0.000 0.272 47 Q C -0.075 175.920 176.000 -0.007 0.000 1.076 47 Q CA -0.102 55.690 55.803 -0.019 0.000 0.905 47 Q CB 0.332 29.103 28.738 0.054 0.000 1.182 47 Q HN 0.104 nan 8.270 nan 0.000 0.390 48 Q N -0.178 119.602 119.800 -0.034 0.000 2.434 48 Q HA -0.185 3.633 4.340 -0.871 0.000 0.299 48 Q C -1.092 174.838 176.000 -0.117 0.000 1.286 48 Q CA 1.371 57.146 55.803 -0.047 0.000 0.872 48 Q CB -1.644 27.114 28.738 0.033 0.000 1.193 48 Q HN 0.665 nan 8.270 nan 0.000 0.466 49 T N -1.615 112.870 114.554 -0.115 0.000 3.041 49 T HA 0.495 4.322 4.350 -0.871 0.000 0.321 49 T C -0.394 174.247 174.700 -0.099 0.000 1.184 49 T CA -0.941 61.075 62.100 -0.139 0.000 1.050 49 T CB 1.574 70.330 68.868 -0.187 0.000 1.159 49 T HN 0.026 nan 8.240 nan 0.000 0.469 50 R N 1.462 121.918 120.500 -0.073 0.000 2.539 50 R HA 0.312 4.130 4.340 -0.871 0.000 0.275 50 R C 1.688 177.992 176.300 0.007 0.000 1.077 50 R CA -0.500 55.583 56.100 -0.029 0.000 1.097 50 R CB 0.604 30.894 30.300 -0.017 0.000 1.018 50 R HN 0.639 nan 8.270 nan 0.000 0.483 51 V N 1.767 121.714 119.914 0.055 0.000 2.282 51 V HA -0.278 3.320 4.120 -0.871 0.000 0.249 51 V C 2.132 178.316 176.094 0.149 0.000 1.057 51 V CA 2.227 64.622 62.300 0.158 0.000 1.032 51 V CB -0.571 31.376 31.823 0.205 0.000 0.645 51 V HN 0.787 nan 8.190 nan 0.000 0.447 52 E N -0.165 120.084 120.200 0.083 0.000 2.118 52 E HA -0.176 3.651 4.350 -0.871 0.000 0.195 52 E C 2.282 178.928 176.600 0.077 0.000 0.992 52 E CA 1.864 58.302 56.400 0.064 0.000 0.804 52 E CB -0.629 29.091 29.700 0.034 0.000 0.741 52 E HN 0.580 nan 8.360 nan 0.000 0.458 53 T N -0.224 114.371 114.554 0.068 0.000 2.857 53 T HA -0.051 3.777 4.350 -0.871 0.000 0.266 53 T C 1.909 176.705 174.700 0.161 0.000 1.048 53 T CA 0.857 63.012 62.100 0.091 0.000 1.139 53 T CB -0.099 68.787 68.868 0.030 0.000 0.874 53 T HN -0.026 nan 8.240 nan 0.000 0.455 54 V N 1.328 121.308 119.914 0.109 0.000 2.453 54 V HA -0.064 3.534 4.120 -0.871 0.000 0.247 54 V C 2.325 178.586 176.094 0.278 0.000 1.048 54 V CA 1.011 63.382 62.300 0.119 0.000 1.049 54 V CB -0.565 31.240 31.823 -0.031 0.000 0.672 54 V HN 0.479 nan 8.190 nan 0.000 0.457 55 I N 0.263 121.012 120.570 0.299 0.000 2.087 55 I HA -0.258 3.390 4.170 -0.871 0.000 0.240 55 I C -0.015 176.257 176.117 0.259 0.000 1.054 55 I CA 2.190 63.673 61.300 0.304 0.000 1.311 55 I CB -1.547 36.535 38.000 0.136 0.000 1.024 55 I HN 0.365 nan 8.210 nan 0.000 0.402 56 P HA -0.190 nan 4.420 nan 0.000 0.214 56 P C 1.489 178.804 177.300 0.026 0.000 1.163 56 P CA 1.662 64.780 63.100 0.031 0.000 0.883 56 P CB -0.138 31.511 31.700 -0.086 0.000 0.788 57 Y N -2.106 118.231 120.300 0.062 0.000 2.165 57 Y HA -0.195 3.831 4.550 -0.874 0.000 0.286 57 Y C 2.384 178.351 175.900 0.112 0.000 1.155 57 Y CA 1.326 59.440 58.100 0.024 0.000 1.164 57 Y CB -1.272 37.099 38.460 -0.147 0.000 0.978 57 Y HN -0.106 nan 8.280 nan 0.000 0.513 58 F N 1.039 121.097 119.950 0.179 0.000 2.102 58 F HA -0.216 3.797 4.527 -0.856 0.000 0.298 58 F C 2.121 178.055 175.800 0.223 0.000 1.105 58 F CA 1.926 60.036 58.000 0.183 0.000 1.239 58 F CB -0.437 38.721 39.000 0.262 0.000 0.991 58 F HN 0.041 nan 8.300 nan 0.000 0.474 59 E N -0.330 120.027 120.200 0.261 0.000 2.058 59 E HA -0.306 3.522 4.350 -0.871 0.000 0.194 59 E C 2.466 179.067 176.600 0.002 0.000 0.997 59 E CA 1.629 58.089 56.400 0.100 0.000 0.801 59 E CB -0.486 29.298 29.700 0.140 0.000 0.746 59 E HN 0.663 nan 8.360 nan 0.000 0.450 60 Q N 0.735 120.552 119.800 0.028 0.000 2.050 60 Q HA -0.192 3.625 4.340 -0.871 0.000 0.202 60 Q C 1.822 177.815 176.000 -0.012 0.000 0.980 60 Q CA 1.720 57.514 55.803 -0.015 0.000 0.840 60 Q CB -1.284 27.441 28.738 -0.022 0.000 0.898 60 Q HN 0.383 nan 8.270 nan 0.000 0.424 61 F N 0.821 120.743 119.950 -0.048 0.000 2.091 61 F HA -0.208 3.796 4.527 -0.870 0.000 0.299 61 F C 2.010 177.799 175.800 -0.020 0.000 1.103 61 F CA 1.924 59.946 58.000 0.037 0.000 1.228 61 F CB 0.042 39.112 39.000 0.115 0.000 0.984 61 F HN 0.265 nan 8.300 nan 0.000 0.477 62 I N 0.867 121.438 120.570 0.002 0.000 2.439 62 I HA -0.175 3.472 4.170 -0.871 0.000 0.251 62 I C 2.614 178.691 176.117 -0.066 0.000 1.139 62 I CA 1.565 62.833 61.300 -0.053 0.000 1.438 62 I CB -2.342 35.492 38.000 -0.277 0.000 1.085 62 I HN 0.346 nan 8.210 nan 0.000 0.427 63 D N 0.764 121.096 120.400 -0.112 0.000 2.097 63 D HA -0.239 3.879 4.640 -0.871 0.000 0.195 63 D C 2.457 178.640 176.300 -0.195 0.000 0.989 63 D CA 1.811 55.743 54.000 -0.114 0.000 0.827 63 D CB -0.605 40.133 40.800 -0.103 0.000 0.966 63 D HN 0.223 nan 8.370 nan 0.000 0.456 64 R N -1.058 119.225 120.500 -0.362 0.000 2.119 64 R HA 0.203 4.021 4.340 -0.871 0.000 0.222 64 R C -0.176 175.663 176.300 -0.768 0.000 1.088 64 R CA 0.878 56.586 56.100 -0.653 0.000 0.984 64 R CB -0.872 28.836 30.300 -0.987 0.000 0.884 64 R HN 0.524 nan 8.270 nan 0.000 0.447 65 F N 0.165 119.975 119.950 -0.232 0.000 2.523 65 F HA 0.501 4.504 4.527 -0.873 0.000 0.322 65 F C -1.931 173.890 175.800 0.035 0.000 1.361 65 F CA -3.202 54.689 58.000 -0.180 0.000 1.151 65 F CB 1.669 40.430 39.000 -0.399 0.000 1.391 65 F HN 0.043 nan 8.300 nan 0.000 0.566 66 P HA -0.158 nan 4.420 nan 0.000 0.218 66 P C 0.643 178.070 177.300 0.212 0.000 1.154 66 P CA 1.900 65.090 63.100 0.150 0.000 0.872 66 P CB 0.159 31.894 31.700 0.058 0.000 0.790 67 T N -5.804 108.752 114.554 0.003 0.000 2.887 67 T HA 0.332 4.159 4.350 -0.871 0.000 0.292 67 T C 0.715 174.826 174.700 -0.982 0.000 1.087 67 T CA -0.965 60.925 62.100 -0.350 0.000 1.009 67 T CB 0.877 69.652 68.868 -0.154 0.000 1.203 67 T HN -0.083 nan 8.240 nan 0.000 0.518 68 L N 0.741 121.219 121.223 -1.241 0.000 2.079 68 L HA 0.038 3.856 4.340 -0.871 0.000 0.210 68 L C 3.044 179.712 176.870 -0.337 0.000 1.081 68 L CA 2.670 56.978 54.840 -0.886 0.000 0.752 68 L CB -1.026 40.855 42.059 -0.296 0.000 0.896 68 L HN 1.039 nan 8.230 nan 0.000 0.433 69 E N 0.020 120.093 120.200 -0.211 0.000 2.072 69 E HA -0.177 3.650 4.350 -0.871 0.000 0.191 69 E C 2.142 178.704 176.600 -0.063 0.000 0.985 69 E CA 1.396 57.745 56.400 -0.084 0.000 0.801 69 E CB -1.063 28.612 29.700 -0.043 0.000 0.750 69 E HN 0.769 nan 8.360 nan 0.000 0.452 70 A N 0.094 122.870 122.820 -0.073 0.000 1.933 70 A HA 0.085 3.883 4.320 -0.871 0.000 0.218 70 A C 2.433 180.031 177.584 0.024 0.000 1.175 70 A CA 1.771 53.815 52.037 0.012 0.000 0.628 70 A CB -0.398 18.634 19.000 0.053 0.000 0.814 70 A HN 0.564 nan 8.150 nan 0.000 0.444 71 L N -0.395 120.775 121.223 -0.089 0.000 2.044 71 L HA 0.058 3.875 4.340 -0.871 0.000 0.205 71 L C 2.664 179.462 176.870 -0.120 0.000 1.075 71 L CA 2.057 56.729 54.840 -0.280 0.000 0.747 71 L CB -0.944 41.008 42.059 -0.178 0.000 0.903 71 L HN 0.322 nan 8.230 nan 0.000 0.435 72 A N -0.593 122.215 122.820 -0.020 0.000 1.917 72 A HA -0.250 3.547 4.320 -0.871 0.000 0.219 72 A C 1.962 179.596 177.584 0.083 0.000 1.182 72 A CA 2.155 54.227 52.037 0.058 0.000 0.633 72 A CB -0.865 18.151 19.000 0.026 0.000 0.819 72 A HN 0.585 nan 8.150 nan 0.000 0.448 73 D N -0.040 120.390 120.400 0.051 0.000 2.277 73 D HA 0.205 4.322 4.640 -0.871 0.000 0.208 73 D C 1.050 177.403 176.300 0.089 0.000 0.962 73 D CA 0.886 54.921 54.000 0.059 0.000 0.865 73 D CB -0.414 40.410 40.800 0.040 0.000 0.939 73 D HN 0.453 nan 8.370 nan 0.000 0.510 74 A N 1.555 124.429 122.820 0.090 0.000 2.462 74 A HA 0.043 3.840 4.320 -0.871 0.000 0.243 74 A C 0.253 177.919 177.584 0.137 0.000 1.076 74 A CA -0.224 51.870 52.037 0.095 0.000 0.773 74 A CB 0.338 19.376 19.000 0.064 0.000 1.010 74 A HN -0.057 nan 8.150 nan 0.000 0.493 75 D N 1.293 121.764 120.400 0.119 0.000 2.443 75 D HA -0.016 4.102 4.640 -0.871 0.000 0.239 75 D C 1.001 177.399 176.300 0.163 0.000 1.136 75 D CA 0.261 54.339 54.000 0.130 0.000 0.879 75 D CB 0.883 41.733 40.800 0.083 0.000 1.195 75 D HN 0.815 nan 8.370 nan 0.000 0.443 76 E N 1.157 121.503 120.200 0.243 0.000 2.204 76 E HA -0.205 3.622 4.350 -0.871 0.000 0.195 76 E C 0.763 177.434 176.600 0.117 0.000 0.990 76 E CA 0.917 57.454 56.400 0.229 0.000 0.821 76 E CB 0.253 30.102 29.700 0.249 0.000 0.750 76 E HN 0.296 nan 8.360 nan 0.000 0.477 77 D N 0.474 120.943 120.400 0.116 0.000 2.123 77 D HA -0.207 3.910 4.640 -0.871 0.000 0.196 77 D C 1.719 178.082 176.300 0.105 0.000 0.992 77 D CA 1.242 55.314 54.000 0.119 0.000 0.833 77 D CB -0.104 40.761 40.800 0.108 0.000 0.954 77 D HN 0.366 nan 8.370 nan 0.000 0.455 78 E N -0.039 120.222 120.200 0.100 0.000 2.047 78 E HA -0.139 3.689 4.350 -0.871 0.000 0.191 78 E C 2.083 178.827 176.600 0.240 0.000 0.987 78 E CA 0.884 57.370 56.400 0.142 0.000 0.799 78 E CB 0.044 29.842 29.700 0.163 0.000 0.752 78 E HN 0.003 nan 8.360 nan 0.000 0.449 79 V N 1.456 121.455 119.914 0.143 0.000 2.282 79 V HA -0.318 3.280 4.120 -0.871 0.000 0.249 79 V C 2.542 178.795 176.094 0.265 0.000 1.057 79 V CA 1.892 64.235 62.300 0.071 0.000 1.032 79 V CB -0.524 31.086 31.823 -0.355 0.000 0.645 79 V HN 0.382 nan 8.190 nan 0.000 0.447 80 L N -0.438 120.905 121.223 0.201 0.000 2.012 80 L HA -0.236 3.582 4.340 -0.871 0.000 0.210 80 L C 2.649 179.735 176.870 0.360 0.000 1.073 80 L CA 1.974 56.976 54.840 0.270 0.000 0.748 80 L CB -0.538 41.623 42.059 0.169 0.000 0.891 80 L HN 0.297 nan 8.230 nan 0.000 0.431 81 K N 0.554 121.117 120.400 0.271 0.000 2.127 81 K HA -0.210 3.587 4.320 -0.871 0.000 0.208 81 K C 1.869 178.672 176.600 0.339 0.000 1.047 81 K CA 1.806 58.246 56.287 0.255 0.000 0.927 81 K CB -0.428 32.163 32.500 0.152 0.000 0.716 81 K HN 0.308 nan 8.250 nan 0.000 0.450 82 A N -0.794 122.273 122.820 0.411 0.000 2.067 82 A HA -0.124 3.673 4.320 -0.871 0.000 0.219 82 A C 1.949 179.931 177.584 0.663 0.000 1.158 82 A CA 1.100 53.437 52.037 0.499 0.000 0.661 82 A CB -0.727 18.647 19.000 0.623 0.000 0.801 82 A HN 0.633 nan 8.150 nan 0.000 0.452 83 W N 0.692 122.243 121.300 0.419 0.000 3.211 83 W HA 0.171 4.309 4.660 -0.870 0.000 0.292 83 W C 0.313 177.061 176.519 0.383 0.000 1.268 83 W CA -0.103 57.437 57.345 0.324 0.000 1.702 83 W CB 0.084 29.703 29.460 0.266 0.000 1.092 83 W HN 0.424 nan 8.180 nan 0.000 0.643 84 E N 0.371 120.950 120.200 0.631 0.000 2.729 84 E HA 0.099 3.926 4.350 -0.871 0.000 0.246 84 E C 1.171 178.087 176.600 0.527 0.000 0.984 84 E CA 1.515 58.260 56.400 0.574 0.000 0.951 84 E CB -0.063 29.877 29.700 0.399 0.000 0.914 84 E HN 0.369 nan 8.360 nan 0.000 0.509 85 G N 3.649 112.767 108.800 0.529 0.000 2.213 85 G HA2 -0.275 3.163 3.960 -0.871 0.000 0.236 85 G HA3 -0.275 3.163 3.960 -0.871 0.000 0.236 85 G C 0.557 175.436 174.900 -0.035 0.000 0.991 85 G CA 0.181 45.474 45.100 0.322 0.000 0.629 85 G HN 0.545 nan 8.290 nan 0.000 0.517 86 L N 1.161 122.143 121.223 -0.402 0.000 2.240 86 L HA 0.527 4.345 4.340 -0.871 0.000 0.211 86 L C 1.711 178.240 176.870 -0.569 0.000 1.106 86 L CA 2.643 56.999 54.840 -0.806 0.000 0.793 86 L CB -0.608 40.591 42.059 -1.434 0.000 0.927 86 L HN 1.839 nan 8.230 nan 0.000 0.446 87 G N -2.123 106.232 108.800 -0.741 0.000 2.730 87 G HA2 -0.260 3.177 3.960 -0.871 0.000 0.686 87 G HA3 -0.260 3.177 3.960 -0.871 0.000 0.686 87 G C -0.094 174.565 174.900 -0.402 0.000 1.343 87 G CA -0.356 44.375 45.100 -0.616 0.000 0.826 87 G HN 0.215 nan 8.290 nan 0.000 0.582 88 Y N -0.946 119.221 120.300 -0.222 0.000 3.037 88 Y HA -0.319 3.708 4.550 -0.872 0.000 0.204 88 Y C 1.895 177.738 175.900 -0.094 0.000 1.275 88 Y CA 0.691 58.751 58.100 -0.066 0.000 1.066 88 Y CB -1.498 36.940 38.460 -0.037 0.000 1.305 88 Y HN 0.689 nan 8.280 nan 0.000 0.499 89 Y N -0.875 119.560 120.300 0.224 0.000 2.365 89 Y HA -0.315 3.714 4.550 -0.869 0.000 0.287 89 Y C 2.362 178.167 175.900 -0.157 0.000 1.162 89 Y CA 1.523 59.643 58.100 0.033 0.000 1.260 89 Y CB -0.342 38.169 38.460 0.086 0.000 0.976 89 Y HN 0.448 nan 8.280 nan 0.000 0.548 90 S N 0.351 116.070 115.700 0.033 0.000 2.419 90 S HA -0.217 3.731 4.470 -0.871 0.000 0.235 90 S C 2.111 176.613 174.600 -0.163 0.000 1.019 90 S CA 1.129 59.292 58.200 -0.061 0.000 0.982 90 S CB -0.134 63.031 63.200 -0.058 0.000 0.789 90 S HN 0.478 nan 8.310 nan 0.000 0.490 91 R N -0.019 120.358 120.500 -0.204 0.000 2.091 91 R HA -0.041 3.776 4.340 -0.871 0.000 0.238 91 R C 2.308 178.292 176.300 -0.528 0.000 1.136 91 R CA 1.607 57.549 56.100 -0.264 0.000 0.959 91 R CB -0.814 29.414 30.300 -0.120 0.000 0.856 91 R HN 0.390 nan 8.270 nan 0.000 0.437 92 V N 0.726 120.059 119.914 -0.969 0.000 2.548 92 V HA -0.166 3.431 4.120 -0.871 0.000 0.249 92 V C 2.056 177.888 176.094 -0.436 0.000 1.055 92 V CA 1.468 63.132 62.300 -1.059 0.000 1.065 92 V CB -0.234 30.692 31.823 -1.495 0.000 0.681 92 V HN 0.207 nan 8.190 nan 0.000 0.462 93 R N 0.302 120.631 120.500 -0.285 0.000 2.075 93 R HA -0.100 3.717 4.340 -0.871 0.000 0.232 93 R C 2.103 178.348 176.300 -0.091 0.000 1.126 93 R CA 2.241 58.275 56.100 -0.110 0.000 0.963 93 R CB -0.422 29.830 30.300 -0.079 0.000 0.858 93 R HN 0.662 nan 8.270 nan 0.000 0.435 94 N N 0.009 118.634 118.700 -0.125 0.000 2.166 94 N HA -0.174 4.044 4.740 -0.871 0.000 0.186 94 N C 1.533 177.004 175.510 -0.065 0.000 1.019 94 N CA 0.772 53.776 53.050 -0.078 0.000 0.856 94 N CB -0.058 38.386 38.487 -0.071 0.000 0.993 94 N HN 0.059 nan 8.380 nan 0.000 0.426 95 L N 0.478 121.608 121.223 -0.155 0.000 2.156 95 L HA -0.099 3.718 4.340 -0.871 0.000 0.208 95 L C 2.022 178.810 176.870 -0.137 0.000 1.095 95 L CA 1.642 56.344 54.840 -0.231 0.000 0.770 95 L CB -0.650 41.174 42.059 -0.392 0.000 0.914 95 L HN 0.251 nan 8.230 nan 0.000 0.439 96 H N -1.100 117.850 119.070 -0.200 0.000 2.389 96 H HA -0.106 3.927 4.556 -0.871 0.000 0.299 96 H C 2.030 177.304 175.328 -0.090 0.000 1.081 96 H CA 0.925 56.883 56.048 -0.150 0.000 1.345 96 H CB 0.389 30.065 29.762 -0.144 0.000 1.393 96 H HN 0.510 nan 8.280 nan 0.000 0.520 97 A N 1.095 123.900 122.820 -0.025 0.000 1.855 97 A HA -0.075 3.723 4.320 -0.871 0.000 0.215 97 A C 2.613 180.218 177.584 0.036 0.000 1.191 97 A CA 1.349 53.354 52.037 -0.054 0.000 0.613 97 A CB -1.202 17.773 19.000 -0.041 0.000 0.829 97 A HN 0.559 nan 8.150 nan 0.000 0.442 98 A N -0.559 122.317 122.820 0.093 0.000 1.927 98 A HA -0.120 3.677 4.320 -0.871 0.000 0.220 98 A C 2.271 180.040 177.584 0.309 0.000 1.185 98 A CA 2.171 54.360 52.037 0.253 0.000 0.639 98 A CB -1.082 18.184 19.000 0.443 0.000 0.820 98 A HN 0.431 nan 8.150 nan 0.000 0.451 99 V N -0.208 119.791 119.914 0.142 0.000 2.307 99 V HA -0.261 3.336 4.120 -0.871 0.000 0.245 99 V C 2.453 178.631 176.094 0.141 0.000 1.045 99 V CA 2.366 64.752 62.300 0.144 0.000 1.024 99 V CB -0.634 31.204 31.823 0.027 0.000 0.651 99 V HN 0.568 nan 8.190 nan 0.000 0.449 100 K N -0.206 120.237 120.400 0.072 0.000 2.113 100 K HA -0.283 3.515 4.320 -0.871 0.000 0.208 100 K C 2.144 178.790 176.600 0.076 0.000 1.047 100 K CA 1.939 58.244 56.287 0.031 0.000 0.928 100 K CB -0.147 32.312 32.500 -0.068 0.000 0.716 100 K HN 0.487 nan 8.250 nan 0.000 0.446 101 E N 0.785 121.058 120.200 0.122 0.000 2.072 101 E HA -0.127 3.701 4.350 -0.871 0.000 0.191 101 E C 1.729 178.492 176.600 0.271 0.000 0.985 101 E CA 1.019 57.518 56.400 0.165 0.000 0.801 101 E CB -0.017 29.800 29.700 0.194 0.000 0.750 101 E HN -0.009 nan 8.360 nan 0.000 0.452 102 V N 1.320 121.439 119.914 0.341 0.000 2.515 102 V HA -0.197 3.400 4.120 -0.871 0.000 0.250 102 V C 2.466 178.734 176.094 0.291 0.000 1.058 102 V CA 1.972 64.519 62.300 0.410 0.000 1.064 102 V CB -0.544 31.516 31.823 0.395 0.000 0.675 102 V HN 0.317 nan 8.190 nan 0.000 0.461 103 K N 0.481 120.994 120.400 0.187 0.000 1.991 103 K HA -0.178 3.619 4.320 -0.871 0.000 0.207 103 K C 2.352 179.007 176.600 0.092 0.000 1.045 103 K CA 2.110 58.468 56.287 0.119 0.000 0.937 103 K CB -0.417 32.127 32.500 0.073 0.000 0.720 103 K HN 0.640 nan 8.250 nan 0.000 0.438 104 T N -0.788 113.807 114.554 0.069 0.000 2.588 104 T HA -0.121 3.706 4.350 -0.871 0.000 0.261 104 T C 2.004 176.699 174.700 -0.008 0.000 1.069 104 T CA 0.949 63.064 62.100 0.025 0.000 1.172 104 T CB -0.381 68.492 68.868 0.007 0.000 0.863 104 T HN 0.237 nan 8.240 nan 0.000 0.408 105 R N -0.193 120.278 120.500 -0.049 0.000 2.335 105 R HA 0.228 4.046 4.340 -0.871 0.000 0.223 105 R C 0.248 176.292 176.300 -0.428 0.000 0.940 105 R CA 0.188 56.146 56.100 -0.236 0.000 1.086 105 R CB 0.044 30.143 30.300 -0.334 0.000 1.073 105 R HN 0.540 nan 8.270 nan 0.000 0.504 106 Y N -1.635 118.698 120.300 0.055 0.000 2.728 106 Y HA 0.244 4.273 4.550 -0.869 0.000 0.256 106 Y C 1.024 176.958 175.900 0.057 0.000 1.112 106 Y CA -0.132 58.004 58.100 0.060 0.000 1.240 106 Y CB 1.398 39.910 38.460 0.086 0.000 1.337 106 Y HN 0.117 nan 8.280 nan 0.000 0.559 107 G N 0.587 109.481 108.800 0.155 0.000 2.246 107 G HA2 -0.097 3.341 3.960 -0.871 0.000 0.273 107 G HA3 -0.097 3.341 3.960 -0.871 0.000 0.273 107 G C 1.308 176.282 174.900 0.122 0.000 1.055 107 G CA 0.535 45.703 45.100 0.112 0.000 0.851 107 G HN 1.215 nan 8.290 nan 0.000 0.500 108 G N -1.011 107.875 108.800 0.144 0.000 2.186 108 G HA2 -0.222 3.215 3.960 -0.871 0.000 0.266 108 G HA3 -0.222 3.215 3.960 -0.871 0.000 0.266 108 G C 0.450 175.437 174.900 0.145 0.000 0.982 108 G CA 1.520 46.698 45.100 0.129 0.000 0.670 108 G HN 1.763 nan 8.290 nan 0.000 0.533 109 K N 0.912 121.410 120.400 0.164 0.000 2.334 109 K HA 0.575 4.373 4.320 -0.871 0.000 0.265 109 K C 0.451 177.129 176.600 0.131 0.000 1.039 109 K CA -0.760 55.617 56.287 0.149 0.000 0.920 109 K CB 1.238 33.810 32.500 0.120 0.000 1.160 109 K HN 0.165 nan 8.250 nan 0.000 0.451 110 V N 7.473 127.480 119.914 0.155 0.000 2.539 110 V HA 0.041 3.638 4.120 -0.871 0.000 0.300 110 V C -1.837 174.241 176.094 -0.027 0.000 1.019 110 V CA -0.882 61.463 62.300 0.075 0.000 1.160 110 V CB -0.079 31.782 31.823 0.062 0.000 0.901 110 V HN 0.805 nan 8.190 nan 0.000 0.481 111 P HA -0.007 nan 4.420 nan 0.000 0.266 111 P C 0.149 177.317 177.300 -0.219 0.000 1.186 111 P CA 0.284 63.230 63.100 -0.257 0.000 0.767 111 P CB 0.348 31.845 31.700 -0.338 0.000 0.820 112 D N 0.135 120.354 120.400 -0.302 0.000 2.479 112 D HA 0.063 4.181 4.640 -0.871 0.000 0.218 112 D C -0.581 175.594 176.300 -0.209 0.000 1.177 112 D CA 0.051 53.805 54.000 -0.409 0.000 0.830 112 D CB -0.268 39.959 40.800 -0.956 0.000 1.014 112 D HN 0.245 nan 8.370 nan 0.000 0.503 113 D N 0.758 121.080 120.400 -0.131 0.000 2.392 113 D HA 0.259 4.377 4.640 -0.871 0.000 0.228 113 D C -1.697 174.600 176.300 -0.004 0.000 1.074 113 D CA -2.109 51.854 54.000 -0.061 0.000 0.838 113 D CB 2.273 43.046 40.800 -0.045 0.000 1.067 113 D HN -0.299 nan 8.370 nan 0.000 0.511 114 P HA -0.248 nan 4.420 nan 0.000 0.216 114 P C 0.679 178.002 177.300 0.037 0.000 1.167 114 P CA 1.365 64.492 63.100 0.046 0.000 0.933 114 P CB 0.155 31.870 31.700 0.024 0.000 0.793 115 D N -0.576 119.835 120.400 0.018 0.000 2.149 115 D HA -0.203 3.914 4.640 -0.871 0.000 0.194 115 D C 1.822 178.132 176.300 0.016 0.000 1.001 115 D CA 1.260 55.268 54.000 0.013 0.000 0.849 115 D CB -0.390 40.418 40.800 0.014 0.000 0.939 115 D HN 0.435 nan 8.370 nan 0.000 0.449 116 E N 0.120 120.333 120.200 0.022 0.000 2.006 116 E HA -0.141 3.686 4.350 -0.871 0.000 0.192 116 E C 2.063 178.658 176.600 -0.009 0.000 0.993 116 E CA 0.447 56.858 56.400 0.018 0.000 0.808 116 E CB -0.327 29.358 29.700 -0.025 0.000 0.764 116 E HN 0.170 nan 8.360 nan 0.000 0.449 117 F N 1.855 121.687 119.950 -0.197 0.000 2.161 117 F HA -0.209 3.796 4.527 -0.871 0.000 0.300 117 F C 2.527 178.217 175.800 -0.184 0.000 1.089 117 F CA 1.440 59.285 58.000 -0.258 0.000 1.282 117 F CB -0.414 38.417 39.000 -0.283 0.000 1.010 117 F HN -0.116 nan 8.300 nan 0.000 0.485 118 S N -0.003 115.593 115.700 -0.172 0.000 2.442 118 S HA -0.165 3.782 4.470 -0.871 0.000 0.236 118 S C 2.347 176.842 174.600 -0.175 0.000 1.007 118 S CA 1.300 59.364 58.200 -0.225 0.000 0.965 118 S CB -0.397 62.747 63.200 -0.094 0.000 0.773 118 S HN 0.550 nan 8.310 nan 0.000 0.504 119 R N 0.607 121.047 120.500 -0.100 0.000 2.236 119 R HA 0.379 4.196 4.340 -0.871 0.000 0.208 119 R C 0.987 177.264 176.300 -0.040 0.000 1.036 119 R CA 0.686 56.762 56.100 -0.041 0.000 1.001 119 R CB -1.195 29.120 30.300 0.024 0.000 0.896 119 R HN 0.544 nan 8.270 nan 0.000 0.464 120 L N 1.493 122.662 121.223 -0.090 0.000 2.461 120 L HA 0.108 3.925 4.340 -0.871 0.000 0.272 120 L C 0.554 177.406 176.870 -0.030 0.000 1.197 120 L CA -0.494 54.333 54.840 -0.022 0.000 0.836 120 L CB 0.942 42.988 42.059 -0.023 0.000 1.105 120 L HN 0.095 nan 8.230 nan 0.000 0.477 121 K N 1.106 121.526 120.400 0.034 0.000 2.436 121 K HA 0.243 4.041 4.320 -0.871 0.000 0.275 121 K C 1.021 177.641 176.600 0.034 0.000 0.999 121 K CA 0.569 56.865 56.287 0.015 0.000 0.980 121 K CB 0.574 33.081 32.500 0.012 0.000 0.919 121 K HN 0.998 nan 8.250 nan 0.000 0.484 122 G N 0.111 108.911 108.800 -0.001 0.000 2.205 122 G HA2 -0.258 3.179 3.960 -0.871 0.000 0.261 122 G HA3 -0.258 3.179 3.960 -0.871 0.000 0.261 122 G C 0.150 175.061 174.900 0.018 0.000 0.980 122 G CA 0.141 45.252 45.100 0.017 0.000 0.632 122 G HN 0.669 nan 8.290 nan 0.000 0.533 123 V N 2.219 122.088 119.914 -0.075 0.000 2.299 123 V HA 0.627 4.224 4.120 -0.871 0.000 0.255 123 V C 1.289 177.286 176.094 -0.161 0.000 1.100 123 V CA 0.063 62.232 62.300 -0.218 0.000 0.938 123 V CB 0.423 31.844 31.823 -0.671 0.000 1.139 123 V HN 0.657 nan 8.190 nan 0.000 0.490 124 G N 5.237 114.002 108.800 -0.057 0.000 2.525 124 G HA2 0.419 3.857 3.960 -0.871 0.000 0.287 124 G HA3 0.419 3.857 3.960 -0.871 0.000 0.287 124 G C -0.988 173.905 174.900 -0.011 0.000 1.350 124 G CA -0.886 44.201 45.100 -0.021 0.000 1.039 124 G HN 0.475 nan 8.290 nan 0.000 0.513 125 P HA -0.247 nan 4.420 nan 0.000 0.216 125 P C 1.273 178.596 177.300 0.039 0.000 1.150 125 P CA 1.408 64.526 63.100 0.030 0.000 0.843 125 P CB -0.000 31.731 31.700 0.053 0.000 0.787 126 Y N 1.369 121.678 120.300 0.015 0.000 2.163 126 Y HA -0.145 3.879 4.550 -0.877 0.000 0.288 126 Y C 2.364 178.287 175.900 0.038 0.000 1.136 126 Y CA 2.361 60.476 58.100 0.025 0.000 1.147 126 Y CB -1.189 37.283 38.460 0.020 0.000 0.987 126 Y HN -0.121 nan 8.280 nan 0.000 0.509 127 T N 0.068 114.543 114.554 -0.132 0.000 2.746 127 T HA -0.184 3.644 4.350 -0.871 0.000 0.267 127 T C 2.085 176.749 174.700 -0.060 0.000 1.039 127 T CA 1.711 63.735 62.100 -0.127 0.000 1.142 127 T CB -0.820 68.079 68.868 0.052 0.000 0.866 127 T HN 0.225 nan 8.240 nan 0.000 0.444 128 V N 1.505 121.399 119.914 -0.033 0.000 2.282 128 V HA -0.178 3.419 4.120 -0.871 0.000 0.249 128 V C 2.844 178.951 176.094 0.022 0.000 1.057 128 V CA 2.157 64.529 62.300 0.120 0.000 1.032 128 V CB -1.327 30.514 31.823 0.031 0.000 0.645 128 V HN 0.619 nan 8.190 nan 0.000 0.447 129 G N -1.151 107.584 108.800 -0.109 0.000 2.408 129 G HA2 -0.040 3.397 3.960 -0.871 0.000 0.215 129 G HA3 -0.040 3.397 3.960 -0.871 0.000 0.215 129 G C 1.722 176.502 174.900 -0.201 0.000 1.156 129 G CA 0.911 45.931 45.100 -0.133 0.000 0.793 129 G HN 0.606 nan 8.290 nan 0.000 0.535 130 A N 0.398 122.988 122.820 -0.384 0.000 1.841 130 A HA 0.105 3.903 4.320 -0.871 0.000 0.214 130 A C 2.596 180.078 177.584 -0.170 0.000 1.195 130 A CA 1.830 53.668 52.037 -0.331 0.000 0.611 130 A CB -0.794 17.876 19.000 -0.551 0.000 0.835 130 A HN 0.216 nan 8.150 nan 0.000 0.443 131 V N 0.380 120.203 119.914 -0.152 0.000 2.255 131 V HA -0.270 3.327 4.120 -0.871 0.000 0.247 131 V C 2.582 178.516 176.094 -0.267 0.000 1.051 131 V CA 2.075 64.257 62.300 -0.196 0.000 1.018 131 V CB -0.919 30.729 31.823 -0.291 0.000 0.641 131 V HN 0.549 nan 8.190 nan 0.000 0.445 132 L N 0.760 121.839 121.223 -0.239 0.000 2.141 132 L HA -0.129 3.689 4.340 -0.871 0.000 0.209 132 L C 2.708 179.553 176.870 -0.041 0.000 1.094 132 L CA 1.736 56.502 54.840 -0.123 0.000 0.763 132 L CB -0.681 41.334 42.059 -0.074 0.000 0.908 132 L HN 0.589 nan 8.230 nan 0.000 0.437 133 S N 0.332 115.995 115.700 -0.062 0.000 2.362 133 S HA -0.064 3.883 4.470 -0.871 0.000 0.221 133 S C 1.923 176.510 174.600 -0.022 0.000 1.032 133 S CA 0.516 58.697 58.200 -0.033 0.000 0.973 133 S CB -0.516 62.660 63.200 -0.040 0.000 0.849 133 S HN 0.377 nan 8.310 nan 0.000 0.465 134 L N 0.895 122.093 121.223 -0.041 0.000 2.156 134 L HA 0.207 4.024 4.340 -0.871 0.000 0.208 134 L C 2.991 179.838 176.870 -0.038 0.000 1.095 134 L CA 1.147 55.979 54.840 -0.014 0.000 0.770 134 L CB -0.789 41.275 42.059 0.009 0.000 0.914 134 L HN 0.500 nan 8.230 nan 0.000 0.439 135 A N -1.451 121.294 122.820 -0.125 0.000 2.014 135 A HA 0.037 3.834 4.320 -0.871 0.000 0.210 135 A C 1.704 179.139 177.584 -0.249 0.000 1.188 135 A CA 0.464 52.355 52.037 -0.243 0.000 0.731 135 A CB -0.148 18.586 19.000 -0.444 0.000 0.858 135 A HN 0.410 nan 8.150 nan 0.000 0.464 136 Y N -1.597 118.661 120.300 -0.070 0.000 2.500 136 Y HA 0.337 4.367 4.550 -0.868 0.000 0.246 136 Y C 1.772 177.646 175.900 -0.044 0.000 1.146 136 Y CA 0.118 58.178 58.100 -0.066 0.000 1.230 136 Y CB 0.951 39.344 38.460 -0.111 0.000 1.214 136 Y HN 0.437 nan 8.280 nan 0.000 0.526 137 G N 0.943 109.804 108.800 0.102 0.000 2.189 137 G HA2 -0.310 3.127 3.960 -0.871 0.000 0.267 137 G HA3 -0.310 3.127 3.960 -0.871 0.000 0.267 137 G C 0.099 175.022 174.900 0.038 0.000 0.975 137 G CA 0.296 45.432 45.100 0.059 0.000 0.644 137 G HN 0.093 nan 8.290 nan 0.000 0.537 138 V N 1.263 121.203 119.914 0.042 0.000 2.540 138 V HA 0.169 3.766 4.120 -0.871 0.000 0.297 138 V C -0.436 175.654 176.094 -0.008 0.000 1.024 138 V CA 0.053 62.362 62.300 0.016 0.000 1.105 138 V CB 1.111 32.939 31.823 0.008 0.000 0.938 138 V HN 0.127 nan 8.190 nan 0.000 0.482 139 P HA 0.004 nan 4.420 nan 0.000 0.261 139 P C 0.319 177.566 177.300 -0.087 0.000 1.297 139 P CA 0.331 63.376 63.100 -0.091 0.000 0.757 139 P CB 0.045 31.742 31.700 -0.005 0.000 1.149 140 E N 1.330 121.509 120.200 -0.035 0.000 2.354 140 E HA 0.173 4.001 4.350 -0.871 0.000 0.269 140 E C -2.036 174.546 176.600 -0.030 0.000 1.036 140 E CA -1.906 54.483 56.400 -0.019 0.000 0.876 140 E CB -0.315 29.382 29.700 -0.005 0.000 1.009 140 E HN 0.272 nan 8.360 nan 0.000 0.416 141 P HA 0.304 nan 4.420 nan 0.000 0.274 141 P C -1.294 176.012 177.300 0.011 0.000 1.231 141 P CA -0.231 62.883 63.100 0.023 0.000 0.790 141 P CB 0.971 32.706 31.700 0.058 0.000 0.951 142 A N 3.166 126.003 122.820 0.029 0.000 2.802 142 A HA 0.422 4.220 4.320 -0.871 0.000 0.344 142 A C -0.451 177.273 177.584 0.233 0.000 1.215 142 A CA -0.596 51.438 52.037 -0.004 0.000 0.821 142 A CB -0.001 18.928 19.000 -0.119 0.000 1.099 142 A HN 0.303 nan 8.150 nan 0.000 0.479 143 V N 4.447 124.530 119.914 0.282 0.000 2.348 143 V HA 0.308 3.906 4.120 -0.871 0.000 0.270 143 V C -0.053 176.179 176.094 0.231 0.000 1.037 143 V CA -0.434 62.005 62.300 0.232 0.000 0.872 143 V CB 0.522 32.443 31.823 0.163 0.000 1.002 143 V HN 1.008 nan 8.190 nan 0.000 0.464 144 N N 4.033 122.750 118.700 0.029 0.000 3.184 144 N HA 0.474 4.691 4.740 -0.871 0.000 0.353 144 N C 1.253 176.673 175.510 -0.150 0.000 1.441 144 N CA -0.068 52.849 53.050 -0.222 0.000 0.723 144 N CB 0.461 38.550 38.487 -0.664 0.000 1.547 144 N HN 0.309 nan 8.380 nan 0.000 0.624 145 G N -0.245 108.454 108.800 -0.169 0.000 2.459 145 G HA2 -0.288 3.149 3.960 -0.871 0.000 0.217 145 G HA3 -0.288 3.149 3.960 -0.871 0.000 0.217 145 G C 1.046 175.874 174.900 -0.119 0.000 1.183 145 G CA 0.874 45.905 45.100 -0.115 0.000 0.776 145 G HN 0.708 nan 8.290 nan 0.000 0.552 146 N N -0.016 118.614 118.700 -0.117 0.000 2.025 146 N HA -0.143 4.074 4.740 -0.871 0.000 0.194 146 N C 2.281 177.714 175.510 -0.129 0.000 1.044 146 N CA 1.356 54.345 53.050 -0.101 0.000 0.851 146 N CB -0.236 38.207 38.487 -0.073 0.000 1.036 146 N HN 0.157 nan 8.380 nan 0.000 0.422 147 V N 1.825 121.663 119.914 -0.127 0.000 2.282 147 V HA -0.283 3.315 4.120 -0.871 0.000 0.249 147 V C 2.266 178.187 176.094 -0.289 0.000 1.057 147 V CA 1.682 63.892 62.300 -0.150 0.000 1.032 147 V CB -0.462 31.315 31.823 -0.076 0.000 0.645 147 V HN 0.379 nan 8.190 nan 0.000 0.447 148 M N -0.953 118.433 119.600 -0.357 0.000 2.213 148 M HA -0.189 3.768 4.480 -0.871 0.000 0.263 148 M C 2.413 178.408 176.300 -0.509 0.000 1.062 148 M CA 1.751 56.631 55.300 -0.700 0.000 1.105 148 M CB -0.463 31.906 32.600 -0.385 0.000 1.385 148 M HN 0.257 nan 8.290 nan 0.000 0.417 149 R N 0.286 120.636 120.500 -0.250 0.000 2.062 149 R HA -0.105 3.713 4.340 -0.871 0.000 0.231 149 R C 1.985 178.197 176.300 -0.148 0.000 1.136 149 R CA 1.387 57.400 56.100 -0.146 0.000 0.948 149 R CB -0.244 30.000 30.300 -0.093 0.000 0.845 149 R HN 0.150 nan 8.270 nan 0.000 0.430 150 V N 1.671 121.488 119.914 -0.162 0.000 2.233 150 V HA -0.298 3.299 4.120 -0.871 0.000 0.247 150 V C 2.436 178.454 176.094 -0.127 0.000 1.050 150 V CA 2.027 64.244 62.300 -0.137 0.000 1.010 150 V CB -0.499 31.242 31.823 -0.136 0.000 0.637 150 V HN 0.363 nan 8.190 nan 0.000 0.444 151 L N 0.847 121.969 121.223 -0.168 0.000 2.042 151 L HA -0.179 3.638 4.340 -0.871 0.000 0.210 151 L C 2.733 179.679 176.870 0.126 0.000 1.076 151 L CA 1.944 56.773 54.840 -0.018 0.000 0.749 151 L CB -0.878 41.120 42.059 -0.102 0.000 0.893 151 L HN 0.591 nan 8.230 nan 0.000 0.432 152 S N -0.180 115.507 115.700 -0.021 0.000 2.419 152 S HA -0.182 3.765 4.470 -0.871 0.000 0.233 152 S C 2.046 176.741 174.600 0.158 0.000 1.016 152 S CA 0.872 59.232 58.200 0.267 0.000 0.974 152 S CB -0.185 63.167 63.200 0.253 0.000 0.786 152 S HN 0.399 nan 8.310 nan 0.000 0.492 153 R N 0.360 120.886 120.500 0.044 0.000 2.075 153 R HA 0.354 4.171 4.340 -0.871 0.000 0.220 153 R C 2.444 178.725 176.300 -0.033 0.000 1.118 153 R CA 0.945 57.056 56.100 0.018 0.000 0.986 153 R CB -0.547 29.748 30.300 -0.009 0.000 0.884 153 R HN 0.325 nan 8.270 nan 0.000 0.439 154 L N -0.188 120.951 121.223 -0.139 0.000 1.990 154 L HA -0.195 3.623 4.340 -0.871 0.000 0.213 154 L C 1.436 178.025 176.870 -0.467 0.000 1.072 154 L CA 1.550 56.159 54.840 -0.385 0.000 0.755 154 L CB -0.203 41.441 42.059 -0.692 0.000 0.889 154 L HN 0.171 nan 8.230 nan 0.000 0.432 155 F N -1.473 118.506 119.950 0.049 0.000 2.693 155 F HA 0.195 4.199 4.527 -0.872 0.000 0.303 155 F C 0.887 176.728 175.800 0.069 0.000 1.097 155 F CA -0.459 57.575 58.000 0.057 0.000 1.330 155 F CB 0.154 39.195 39.000 0.068 0.000 1.067 155 F HN -0.151 nan 8.300 nan 0.000 0.565 156 L N 0.295 121.625 121.223 0.179 0.000 3.843 156 L HA -0.223 3.594 4.340 -0.871 0.000 0.411 156 L C -0.385 176.573 176.870 0.147 0.000 1.205 156 L CA -0.012 54.910 54.840 0.136 0.000 0.945 156 L CB -1.660 40.457 42.059 0.096 0.000 1.929 156 L HN -0.117 nan 8.230 nan 0.000 0.934 157 V N 0.469 120.509 119.914 0.210 0.000 2.521 157 V HA 0.219 3.816 4.120 -0.871 0.000 0.286 157 V C 1.706 177.875 176.094 0.124 0.000 1.034 157 V CA 0.778 63.163 62.300 0.141 0.000 1.045 157 V CB 0.941 32.838 31.823 0.122 0.000 0.974 157 V HN 0.619 nan 8.190 nan 0.000 0.480 158 T N -0.585 114.004 114.554 0.058 0.000 3.176 158 T HA 0.186 4.013 4.350 -0.871 0.000 0.263 158 T C 0.193 174.910 174.700 0.028 0.000 1.021 158 T CA -0.574 61.558 62.100 0.053 0.000 0.905 158 T CB -0.252 68.639 68.868 0.037 0.000 1.057 158 T HN 0.567 nan 8.240 nan 0.000 0.558 159 D N 2.552 122.948 120.400 -0.006 0.000 2.339 159 D HA 0.132 4.249 4.640 -0.871 0.000 0.245 159 D C -0.107 176.200 176.300 0.012 0.000 1.115 159 D CA -0.188 53.794 54.000 -0.031 0.000 0.917 159 D CB 0.708 41.443 40.800 -0.109 0.000 1.192 159 D HN 0.228 nan 8.370 nan 0.000 0.428 160 D N 1.338 121.746 120.400 0.013 0.000 2.412 160 D HA -0.024 4.094 4.640 -0.871 0.000 0.257 160 D C 1.386 177.722 176.300 0.059 0.000 1.217 160 D CA -0.193 53.830 54.000 0.037 0.000 0.897 160 D CB 0.496 41.310 40.800 0.023 0.000 1.132 160 D HN 0.374 nan 8.370 nan 0.000 0.493 161 I N 1.237 121.874 120.570 0.113 0.000 3.334 161 I HA -0.009 3.639 4.170 -0.871 0.000 0.282 161 I C 1.554 177.734 176.117 0.104 0.000 1.313 161 I CA 0.207 61.609 61.300 0.171 0.000 1.396 161 I CB -0.044 38.082 38.000 0.210 0.000 1.054 161 I HN 0.215 nan 8.210 nan 0.000 0.495 162 A N 1.467 124.326 122.820 0.064 0.000 1.975 162 A HA 0.096 3.894 4.320 -0.871 0.000 0.215 162 A C 1.269 178.873 177.584 0.034 0.000 1.170 162 A CA 0.226 52.289 52.037 0.043 0.000 0.656 162 A CB -0.186 18.833 19.000 0.031 0.000 0.821 162 A HN 0.440 nan 8.150 nan 0.000 0.449 163 K N 0.835 121.252 120.400 0.028 0.000 2.382 163 K HA 0.168 3.966 4.320 -0.871 0.000 0.286 163 K C -2.080 174.531 176.600 0.018 0.000 1.062 163 K CA -1.318 54.977 56.287 0.012 0.000 1.000 163 K CB 0.528 33.025 32.500 -0.005 0.000 0.954 163 K HN 0.056 nan 8.250 nan 0.000 0.470 164 P HA -0.262 nan 4.420 nan 0.000 0.219 164 P C 1.301 178.610 177.300 0.014 0.000 1.144 164 P CA 1.571 64.686 63.100 0.024 0.000 0.806 164 P CB 0.208 31.917 31.700 0.015 0.000 0.771 165 S N -0.955 114.741 115.700 -0.007 0.000 2.356 165 S HA -0.191 3.756 4.470 -0.871 0.000 0.223 165 S C 2.008 176.573 174.600 -0.059 0.000 1.032 165 S CA 2.343 60.526 58.200 -0.029 0.000 1.005 165 S CB -1.799 61.379 63.200 -0.037 0.000 0.867 165 S HN 0.129 nan 8.310 nan 0.000 0.449 166 T N 0.918 115.430 114.554 -0.070 0.000 2.746 166 T HA -0.106 3.721 4.350 -0.871 0.000 0.267 166 T C 1.981 176.627 174.700 -0.089 0.000 1.039 166 T CA 1.136 63.133 62.100 -0.172 0.000 1.142 166 T CB -0.193 68.608 68.868 -0.112 0.000 0.866 166 T HN 0.506 nan 8.240 nan 0.000 0.444 167 R N 1.092 121.640 120.500 0.079 0.000 2.139 167 R HA -0.120 3.697 4.340 -0.871 0.000 0.243 167 R C 2.205 178.583 176.300 0.131 0.000 1.145 167 R CA 1.394 57.603 56.100 0.181 0.000 0.976 167 R CB -0.036 30.341 30.300 0.129 0.000 0.866 167 R HN 0.402 nan 8.270 nan 0.000 0.449 168 K N -0.946 119.480 120.400 0.043 0.000 2.076 168 K HA -0.107 3.690 4.320 -0.871 0.000 0.204 168 K C 2.273 178.873 176.600 -0.001 0.000 1.051 168 K CA 1.083 57.385 56.287 0.026 0.000 0.949 168 K CB -0.175 32.325 32.500 0.001 0.000 0.726 168 K HN -0.046 nan 8.250 nan 0.000 0.443 169 R N 0.825 121.276 120.500 -0.083 0.000 2.073 169 R HA -0.080 3.737 4.340 -0.871 0.000 0.234 169 R C 2.048 178.305 176.300 -0.072 0.000 1.134 169 R CA 1.430 57.444 56.100 -0.143 0.000 0.952 169 R CB -1.175 28.954 30.300 -0.285 0.000 0.850 169 R HN 0.348 nan 8.270 nan 0.000 0.433 170 F N 0.798 120.750 119.950 0.003 0.000 2.171 170 F HA -0.086 3.922 4.527 -0.865 0.000 0.300 170 F C 2.765 178.580 175.800 0.024 0.000 1.090 170 F CA 1.779 59.790 58.000 0.019 0.000 1.293 170 F CB -0.138 38.888 39.000 0.043 0.000 1.013 170 F HN 0.328 nan 8.300 nan 0.000 0.486 171 E N -0.143 120.187 120.200 0.217 0.000 2.072 171 E HA -0.263 3.564 4.350 -0.871 0.000 0.191 171 E C 2.562 179.216 176.600 0.089 0.000 0.985 171 E CA 1.233 57.716 56.400 0.138 0.000 0.801 171 E CB -0.314 29.448 29.700 0.104 0.000 0.750 171 E HN 0.552 nan 8.360 nan 0.000 0.452 172 Q N 1.054 120.886 119.800 0.053 0.000 2.084 172 Q HA -0.129 3.689 4.340 -0.871 0.000 0.202 172 Q C 1.972 177.973 176.000 0.003 0.000 0.978 172 Q CA 1.562 57.375 55.803 0.017 0.000 0.844 172 Q CB -0.954 27.773 28.738 -0.018 0.000 0.898 172 Q HN 0.356 nan 8.270 nan 0.000 0.426 173 I N 0.308 120.876 120.570 -0.003 0.000 2.567 173 I HA -0.184 3.463 4.170 -0.871 0.000 0.257 173 I C 2.155 178.277 176.117 0.008 0.000 1.184 173 I CA 0.839 62.092 61.300 -0.078 0.000 1.451 173 I CB -0.075 37.858 38.000 -0.112 0.000 1.089 173 I HN 0.249 nan 8.210 nan 0.000 0.441 174 V N 0.686 120.655 119.914 0.092 0.000 2.535 174 V HA -0.135 3.462 4.120 -0.871 0.000 0.246 174 V C 2.452 178.587 176.094 0.068 0.000 1.045 174 V CA 1.383 63.766 62.300 0.138 0.000 1.058 174 V CB -0.585 31.336 31.823 0.163 0.000 0.689 174 V HN 0.339 nan 8.190 nan 0.000 0.461 175 R N 0.544 121.085 120.500 0.069 0.000 2.193 175 R HA -0.187 3.631 4.340 -0.871 0.000 0.229 175 R C 2.183 178.602 176.300 0.199 0.000 1.110 175 R CA 1.629 57.804 56.100 0.126 0.000 0.988 175 R CB -0.118 30.257 30.300 0.125 0.000 0.871 175 R HN 0.804 nan 8.270 nan 0.000 0.458 176 E N 0.769 121.023 120.200 0.091 0.000 2.364 176 E HA -0.053 3.774 4.350 -0.871 0.000 0.196 176 E C 1.671 178.307 176.600 0.059 0.000 0.990 176 E CA 0.459 56.899 56.400 0.067 0.000 0.886 176 E CB 0.147 29.842 29.700 -0.009 0.000 0.866 176 E HN 0.524 nan 8.360 nan 0.000 0.493 177 I N -1.176 119.414 120.570 0.034 0.000 4.187 177 I HA 0.259 3.906 4.170 -0.871 0.000 0.326 177 I C 1.354 177.356 176.117 -0.191 0.000 1.302 177 I CA -0.715 60.603 61.300 0.029 0.000 1.196 177 I CB 0.042 38.113 38.000 0.118 0.000 1.095 177 I HN 0.005 nan 8.210 nan 0.000 0.411 178 M N 2.171 121.483 119.600 -0.480 0.000 2.198 178 M HA 0.350 4.307 4.480 -0.871 0.000 0.292 178 M C 0.207 175.917 176.300 -0.984 0.000 1.150 178 M CA 0.535 54.910 55.300 -1.541 0.000 1.168 178 M CB 0.337 32.331 32.600 -1.011 0.000 1.388 178 M HN 0.134 nan 8.290 nan 0.000 0.447 179 A N 2.090 124.266 122.820 -1.074 0.000 2.774 179 A HA 0.350 4.148 4.320 -0.871 0.000 0.326 179 A C -0.067 177.383 177.584 -0.224 0.000 1.478 179 A CA -0.669 51.162 52.037 -0.344 0.000 1.099 179 A CB -0.977 17.955 19.000 -0.114 0.000 1.148 179 A HN 0.949 nan 8.150 nan 0.000 0.519 180 Y N 1.039 121.244 120.300 -0.158 0.000 2.538 180 Y HA -0.252 3.778 4.550 -0.866 0.000 0.287 180 Y C 2.553 178.429 175.900 -0.039 0.000 1.157 180 Y CA 2.030 60.078 58.100 -0.086 0.000 1.338 180 Y CB -0.141 38.278 38.460 -0.069 0.000 0.970 180 Y HN 0.769 nan 8.280 nan 0.000 0.564 181 E N 0.197 120.445 120.200 0.080 0.000 2.158 181 E HA -0.086 3.741 4.350 -0.871 0.000 0.191 181 E C 0.752 177.379 176.600 0.046 0.000 0.982 181 E CA 1.294 57.733 56.400 0.064 0.000 0.823 181 E CB -0.163 nan 29.700 nan 0.000 0.766 181 E HN 0.343 nan 8.360 nan 0.000 0.468 182 N N -0.521 118.197 118.700 0.029 0.000 2.716 182 N HA 0.149 4.366 4.740 -0.871 0.000 0.245 182 N C -2.256 173.278 175.510 0.040 0.000 1.495 182 N CA -1.568 51.509 53.050 0.044 0.000 0.759 182 N CB 1.770 40.300 38.487 0.072 0.000 1.261 182 N HN -0.040 nan 8.380 nan 0.000 0.515 183 P HA -0.095 nan 4.420 nan 0.000 0.215 183 P C 1.451 178.779 177.300 0.048 0.000 1.157 183 P CA 1.395 64.480 63.100 -0.024 0.000 0.868 183 P CB 0.029 31.673 31.700 -0.094 0.000 0.788 184 G N 0.474 109.293 108.800 0.031 0.000 2.469 184 G HA2 -0.278 3.160 3.960 -0.871 0.000 0.219 184 G HA3 -0.278 3.160 3.960 -0.871 0.000 0.219 184 G C 1.864 176.779 174.900 0.026 0.000 1.150 184 G CA 1.369 46.486 45.100 0.029 0.000 0.763 184 G HN 0.430 nan 8.290 nan 0.000 0.561 185 A N -0.086 122.766 122.820 0.054 0.000 1.929 185 A HA 0.223 4.020 4.320 -0.871 0.000 0.216 185 A C 2.136 179.621 177.584 -0.165 0.000 1.176 185 A CA 1.308 53.352 52.037 0.011 0.000 0.628 185 A CB -0.430 18.656 19.000 0.142 0.000 0.816 185 A HN 0.367 nan 8.150 nan 0.000 0.444 186 F N 1.556 121.414 119.950 -0.153 0.000 2.102 186 F HA -0.188 3.823 4.527 -0.860 0.000 0.298 186 F C 1.954 177.645 175.800 -0.183 0.000 1.105 186 F CA 2.031 59.935 58.000 -0.159 0.000 1.239 186 F CB -0.215 38.727 39.000 -0.096 0.000 0.991 186 F HN 0.206 nan 8.300 nan 0.000 0.474 187 N N 0.518 119.198 118.700 -0.034 0.000 2.120 187 N HA -0.158 4.059 4.740 -0.871 0.000 0.188 187 N C 1.849 177.244 175.510 -0.191 0.000 1.024 187 N CA 1.558 54.557 53.050 -0.086 0.000 0.852 187 N CB -0.459 38.032 38.487 0.008 0.000 1.003 187 N HN 0.456 nan 8.380 nan 0.000 0.424 188 E N 0.125 120.175 120.200 -0.249 0.000 2.152 188 E HA -0.006 3.822 4.350 -0.871 0.000 0.192 188 E C 1.803 178.049 176.600 -0.590 0.000 0.983 188 E CA 0.649 56.890 56.400 -0.264 0.000 0.818 188 E CB 0.006 29.651 29.700 -0.092 0.000 0.758 188 E HN 0.331 nan 8.360 nan 0.000 0.467 189 A N 1.190 123.352 122.820 -1.097 0.000 1.883 189 A HA -0.195 3.603 4.320 -0.871 0.000 0.217 189 A C 2.096 179.461 177.584 -0.365 0.000 1.186 189 A CA 1.045 52.474 52.037 -1.014 0.000 0.624 189 A CB -0.581 17.934 19.000 -0.809 0.000 0.822 189 A HN 0.182 nan 8.150 nan 0.000 0.444 190 L N -0.170 120.775 121.223 -0.463 0.000 2.042 190 L HA -0.146 3.671 4.340 -0.871 0.000 0.210 190 L C 2.334 179.102 176.870 -0.169 0.000 1.076 190 L CA 1.614 56.251 54.840 -0.339 0.000 0.749 190 L CB -0.582 41.254 42.059 -0.372 0.000 0.893 190 L HN 0.455 nan 8.230 nan 0.000 0.432 191 I N -1.432 119.070 120.570 -0.115 0.000 2.353 191 I HA -0.195 3.453 4.170 -0.871 0.000 0.248 191 I C 2.362 178.518 176.117 0.064 0.000 1.119 191 I CA 0.614 61.904 61.300 -0.015 0.000 1.417 191 I CB -0.278 37.742 38.000 0.033 0.000 1.078 191 I HN 0.212 nan 8.210 nan 0.000 0.421 192 E N 0.661 120.956 120.200 0.159 0.000 2.051 192 E HA -0.224 3.603 4.350 -0.871 0.000 0.192 192 E C 2.140 178.959 176.600 0.366 0.000 0.991 192 E CA 1.147 57.751 56.400 0.340 0.000 0.799 192 E CB -0.491 29.556 29.700 0.578 0.000 0.748 192 E HN 0.271 nan 8.360 nan 0.000 0.449 193 L N 0.694 122.052 121.223 0.225 0.000 2.013 193 L HA -0.136 3.681 4.340 -0.871 0.000 0.212 193 L C 2.172 178.973 176.870 -0.114 0.000 1.073 193 L CA 2.437 57.144 54.840 -0.222 0.000 0.753 193 L CB -0.979 40.762 42.059 -0.530 0.000 0.890 193 L HN 0.184 nan 8.230 nan 0.000 0.432 194 G N -1.867 106.889 108.800 -0.073 0.000 2.471 194 G HA2 -0.113 3.325 3.960 -0.871 0.000 0.219 194 G HA3 -0.113 3.325 3.960 -0.871 0.000 0.219 194 G C 1.491 176.383 174.900 -0.014 0.000 1.125 194 G CA 0.662 45.724 45.100 -0.064 0.000 0.775 194 G HN 0.635 nan 8.290 nan 0.000 0.548 195 A N 0.109 122.954 122.820 0.041 0.000 1.935 195 A HA 0.364 4.162 4.320 -0.871 0.000 0.214 195 A C 2.142 179.773 177.584 0.079 0.000 1.178 195 A CA 0.746 52.820 52.037 0.062 0.000 0.640 195 A CB -0.055 19.001 19.000 0.093 0.000 0.825 195 A HN 0.324 nan 8.150 nan 0.000 0.447 196 L N -1.654 119.650 121.223 0.135 0.000 2.701 196 L HA 0.176 3.993 4.340 -0.871 0.000 0.238 196 L C 1.370 178.305 176.870 0.110 0.000 1.106 196 L CA 0.068 54.998 54.840 0.151 0.000 0.898 196 L CB 0.434 42.648 42.059 0.260 0.000 1.188 196 L HN 0.168 nan 8.230 nan 0.000 0.508 197 V N -1.699 118.234 119.914 0.032 0.000 3.449 197 V HA 0.024 3.621 4.120 -0.871 0.000 0.208 197 V C 1.061 177.103 176.094 -0.087 0.000 1.269 197 V CA 0.057 62.323 62.300 -0.058 0.000 1.301 197 V CB 1.049 32.745 31.823 -0.211 0.000 1.306 197 V HN 0.322 nan 8.190 nan 0.000 0.531 198 C N 4.163 123.389 119.300 -0.124 0.000 3.506 198 C HA 0.357 4.295 4.460 -0.871 0.000 0.578 198 C C 1.451 176.402 174.990 -0.065 0.000 1.153 198 C CA -0.306 58.648 59.018 -0.105 0.000 1.248 198 C CB -2.518 25.142 27.740 -0.134 0.000 1.532 198 C HN 0.699 nan 8.230 nan 0.000 0.646 199 T N 1.012 115.541 114.554 -0.043 0.000 2.860 199 T HA 0.190 4.018 4.350 -0.871 0.000 0.299 199 T C -1.318 173.369 174.700 -0.022 0.000 1.045 199 T CA -0.932 61.153 62.100 -0.025 0.000 1.071 199 T CB 0.592 69.452 68.868 -0.012 0.000 0.985 199 T HN 0.220 nan 8.240 nan 0.000 0.537 200 P HA -0.074 nan 4.420 nan 0.000 0.214 200 P C 0.639 177.935 177.300 -0.006 0.000 1.163 200 P CA 0.849 63.941 63.100 -0.013 0.000 0.889 200 P CB 0.199 31.892 31.700 -0.012 0.000 0.790 201 R N -2.599 117.899 120.500 -0.004 0.000 2.732 201 R HA 0.718 4.535 4.340 -0.871 0.000 0.278 201 R C 0.270 176.571 176.300 0.001 0.000 0.976 201 R CA -0.144 55.956 56.100 0.001 0.000 0.963 201 R CB 0.015 30.316 30.300 0.003 0.000 1.150 201 R HN 0.237 nan 8.270 nan 0.000 0.478 202 R N 0.261 120.765 120.500 0.006 0.000 3.158 202 R HA -0.135 3.682 4.340 -0.871 0.000 0.244 202 R C -1.865 174.434 176.300 -0.001 0.000 0.900 202 R CA 1.283 57.387 56.100 0.008 0.000 0.618 202 R CB -2.897 27.407 30.300 0.007 0.000 1.061 202 R HN 0.652 nan 8.270 nan 0.000 0.471 203 P HA 0.168 nan 4.420 nan 0.000 0.268 203 P C -0.507 176.770 177.300 -0.038 0.000 1.205 203 P CA 0.028 63.112 63.100 -0.026 0.000 0.771 203 P CB 1.324 33.007 31.700 -0.028 0.000 0.858 204 S N 2.217 117.883 115.700 -0.058 0.000 4.120 204 S HA 0.086 4.034 4.470 -0.871 0.000 0.196 204 S C 1.396 175.910 174.600 -0.144 0.000 1.447 204 S CA -0.579 57.578 58.200 -0.072 0.000 0.939 204 S CB -1.205 61.967 63.200 -0.047 0.000 1.496 204 S HN 0.484 nan 8.310 nan 0.000 0.460 205 C N 0.953 120.137 119.300 -0.193 0.000 2.446 205 C HA -0.058 3.880 4.460 -0.871 0.000 0.277 205 C C 2.503 177.194 174.990 -0.498 0.000 1.275 205 C CA 0.141 58.913 59.018 -0.409 0.000 1.727 205 C CB -1.345 26.053 27.740 -0.569 0.000 2.010 205 C HN 0.733 nan 8.230 nan 0.000 0.486 206 L N 1.088 122.113 121.223 -0.330 0.000 2.129 206 L HA -0.180 3.637 4.340 -0.871 0.000 0.212 206 L C 2.539 179.312 176.870 -0.161 0.000 1.087 206 L CA 1.984 56.694 54.840 -0.218 0.000 0.757 206 L CB -0.779 41.242 42.059 -0.063 0.000 0.896 206 L HN 0.535 nan 8.230 nan 0.000 0.434 207 L N -1.366 119.776 121.223 -0.136 0.000 2.769 207 L HA 0.202 4.019 4.340 -0.871 0.000 0.240 207 L C 1.070 177.872 176.870 -0.112 0.000 1.163 207 L CA -0.157 54.634 54.840 -0.082 0.000 0.962 207 L CB -0.894 41.148 42.059 -0.027 0.000 1.258 207 L HN 0.388 nan 8.230 nan 0.000 0.513 208 C N 1.409 120.588 119.300 -0.201 0.000 2.632 208 C HA 0.453 4.391 4.460 -0.871 0.000 0.415 208 C C 0.352 175.199 174.990 -0.239 0.000 1.332 208 C CA -0.171 58.684 59.018 -0.272 0.000 1.874 208 C CB 0.882 28.440 27.740 -0.303 0.000 2.596 208 C HN 0.565 nan 8.230 nan 0.000 0.590 209 P HA -0.075 nan 4.420 nan 0.000 0.228 209 P C 0.623 177.844 177.300 -0.132 0.000 1.151 209 P CA 1.721 64.702 63.100 -0.198 0.000 0.770 209 P CB -0.176 31.361 31.700 -0.271 0.000 0.786 210 V N -4.388 115.431 119.914 -0.159 0.000 3.166 210 V HA 0.209 3.806 4.120 -0.871 0.000 0.332 210 V C 2.329 178.512 176.094 0.150 0.000 1.434 210 V CA -0.161 62.164 62.300 0.043 0.000 1.121 210 V CB -0.469 31.300 31.823 -0.090 0.000 1.062 210 V HN -0.056 nan 8.190 nan 0.000 0.489 211 Q N 1.875 121.665 119.800 -0.018 0.000 2.118 211 Q HA -0.285 3.533 4.340 -0.871 0.000 0.211 211 Q C 2.092 178.138 176.000 0.078 0.000 0.998 211 Q CA 3.231 58.977 55.803 -0.094 0.000 0.872 211 Q CB -0.286 28.294 28.738 -0.263 0.000 0.925 211 Q HN 0.811 nan 8.270 nan 0.000 0.414 212 A N 0.896 123.788 122.820 0.119 0.000 1.885 212 A HA -0.258 3.540 4.320 -0.871 0.000 0.215 212 A C 1.622 179.258 177.584 0.087 0.000 1.255 212 A CA 2.024 54.089 52.037 0.046 0.000 0.692 212 A CB -1.806 17.094 19.000 -0.166 0.000 0.842 212 A HN 0.683 nan 8.150 nan 0.000 0.465 213 Y N -0.899 119.434 120.300 0.055 0.000 2.821 213 Y HA -0.031 3.999 4.550 -0.867 0.000 0.292 213 Y C 1.452 177.296 175.900 -0.093 0.000 1.160 213 Y CA -0.145 57.955 58.100 -0.001 0.000 1.468 213 Y CB -1.932 36.539 38.460 0.018 0.000 0.962 213 Y HN 0.285 nan 8.280 nan 0.000 0.579 214 C N 1.970 121.344 119.300 0.122 0.000 2.200 214 C HA 0.171 4.109 4.460 -0.871 0.000 0.328 214 C C 1.650 176.676 174.990 0.061 0.000 1.148 214 C CA -0.673 58.368 59.018 0.037 0.000 1.624 214 C CB -0.696 27.082 27.740 0.064 0.000 2.167 214 C HN 0.638 nan 8.230 nan 0.000 0.484 215 Q N 3.565 123.364 119.800 -0.002 0.000 2.135 215 Q HA -0.162 3.656 4.340 -0.871 0.000 0.204 215 Q C 2.318 178.343 176.000 0.041 0.000 0.981 215 Q CA 1.953 57.772 55.803 0.025 0.000 0.856 215 Q CB -0.033 28.724 28.738 0.031 0.000 0.902 215 Q HN 0.968 nan 8.270 nan 0.000 0.425 216 A N 0.466 123.315 122.820 0.049 0.000 1.933 216 A HA -0.191 3.607 4.320 -0.871 0.000 0.218 216 A C 1.825 179.474 177.584 0.107 0.000 1.175 216 A CA 1.084 53.160 52.037 0.065 0.000 0.628 216 A CB -0.632 18.403 19.000 0.059 0.000 0.814 216 A HN 0.441 nan 8.150 nan 0.000 0.444 217 F N 1.044 120.982 119.950 -0.020 0.000 2.113 217 F HA 0.030 4.038 4.527 -0.865 0.000 0.297 217 F C 2.510 178.304 175.800 -0.011 0.000 1.103 217 F CA 0.828 58.819 58.000 -0.016 0.000 1.248 217 F CB -0.755 38.235 39.000 -0.017 0.000 0.999 217 F HN 0.241 nan 8.300 nan 0.000 0.475 218 A N -0.011 122.760 122.820 -0.081 0.000 1.948 218 A HA -0.200 3.598 4.320 -0.871 0.000 0.220 218 A C 1.946 179.425 177.584 -0.175 0.000 1.177 218 A CA 2.146 54.078 52.037 -0.174 0.000 0.636 218 A CB -1.090 17.883 19.000 -0.045 0.000 0.815 218 A HN 0.419 nan 8.150 nan 0.000 0.449 219 E N -1.919 118.222 120.200 -0.099 0.000 2.479 219 E HA 0.346 4.174 4.350 -0.871 0.000 0.193 219 E C 1.232 177.784 176.600 -0.080 0.000 1.049 219 E CA 0.511 56.867 56.400 -0.074 0.000 0.870 219 E CB -0.368 29.317 29.700 -0.026 0.000 0.944 219 E HN 1.576 nan 8.360 nan 0.000 0.492 220 G N 0.888 109.618 108.800 -0.117 0.000 2.179 220 G HA2 -0.344 3.093 3.960 -0.871 0.000 0.257 220 G HA3 -0.344 3.093 3.960 -0.871 0.000 0.257 220 G C 0.975 175.866 174.900 -0.015 0.000 1.010 220 G CA 0.698 45.749 45.100 -0.082 0.000 0.736 220 G HN 1.008 nan 8.290 nan 0.000 0.513 221 V N -3.888 116.030 119.914 0.007 0.000 3.427 221 V HA 0.729 4.326 4.120 -0.871 0.000 0.305 221 V C 2.257 178.375 176.094 0.040 0.000 1.412 221 V CA 0.936 63.249 62.300 0.022 0.000 1.086 221 V CB -0.006 31.829 31.823 0.019 0.000 0.964 221 V HN 1.229 nan 8.190 nan 0.000 0.439 222 A N 1.277 124.134 122.820 0.062 0.000 1.927 222 A HA -0.217 3.581 4.320 -0.871 0.000 0.220 222 A C 2.206 179.816 177.584 0.043 0.000 1.185 222 A CA 2.859 54.935 52.037 0.065 0.000 0.639 222 A CB -0.893 18.168 19.000 0.102 0.000 0.820 222 A HN 1.060 nan 8.150 nan 0.000 0.451 223 E N -0.309 119.917 120.200 0.042 0.000 2.478 223 E HA -0.062 3.766 4.350 -0.871 0.000 0.198 223 E C 1.522 178.137 176.600 0.025 0.000 1.046 223 E CA 1.117 57.535 56.400 0.029 0.000 0.870 223 E CB -0.407 29.310 29.700 0.029 0.000 0.818 223 E HN 0.705 nan 8.360 nan 0.000 0.527 224 E N -0.844 119.373 120.200 0.028 0.000 2.447 224 E HA 0.236 4.063 4.350 -0.871 0.000 0.195 224 E C 0.430 177.049 176.600 0.032 0.000 1.028 224 E CA -0.048 56.368 56.400 0.027 0.000 0.876 224 E CB 0.365 30.080 29.700 0.025 0.000 0.885 224 E HN 0.486 nan 8.360 nan 0.000 0.500 225 L N 2.479 123.724 121.223 0.036 0.000 2.352 225 L HA 0.364 4.181 4.340 -0.871 0.000 0.269 225 L C -2.108 174.781 176.870 0.031 0.000 1.034 225 L CA -2.000 52.867 54.840 0.045 0.000 0.806 225 L CB 1.420 43.513 42.059 0.056 0.000 1.244 225 L HN -0.155 nan 8.230 nan 0.000 0.447 226 P HA 0.164 nan 4.420 nan 0.000 0.278 226 P C -0.912 176.428 177.300 0.066 0.000 1.266 226 P CA -0.430 62.713 63.100 0.073 0.000 0.807 226 P CB 1.341 33.089 31.700 0.079 0.000 1.094 227 V N 1.635 121.598 119.914 0.082 0.000 2.455 227 V HA 0.194 3.791 4.120 -0.871 0.000 0.273 227 V C 0.661 176.790 176.094 0.058 0.000 1.045 227 V CA 0.300 62.636 62.300 0.060 0.000 0.976 227 V CB -0.451 31.405 31.823 0.054 0.000 0.993 227 V HN 0.485 nan 8.190 nan 0.000 0.475 228 K N 3.765 124.190 120.400 0.043 0.000 2.422 228 K HA 0.828 4.625 4.320 -0.871 0.000 0.251 228 K C -0.311 176.307 176.600 0.030 0.000 0.933 228 K CA -0.761 55.549 56.287 0.038 0.000 0.798 228 K CB 2.097 34.617 32.500 0.033 0.000 1.238 228 K HN 0.582 nan 8.250 nan 0.000 0.428 229 M N 1.207 120.824 119.600 0.028 0.000 2.235 229 M HA 0.468 4.425 4.480 -0.871 0.000 0.351 229 M C 0.312 176.626 176.300 0.023 0.000 1.178 229 M CA -0.355 54.959 55.300 0.023 0.000 1.143 229 M CB -0.767 31.846 32.600 0.022 0.000 1.530 229 M HN 0.731 nan 8.290 nan 0.000 0.461 230 K N 2.536 122.948 120.400 0.021 0.000 2.379 230 K HA 0.635 4.433 4.320 -0.871 0.000 0.284 230 K C 0.493 177.107 176.600 0.023 0.000 1.044 230 K CA 0.051 56.350 56.287 0.021 0.000 0.974 230 K CB -1.105 31.407 32.500 0.019 0.000 0.962 230 K HN 1.941 nan 8.250 nan 0.000 0.474 231 K N 1.561 121.976 120.400 0.026 0.000 2.527 231 K HA 0.464 4.261 4.320 -0.871 0.000 0.278 231 K C 1.010 177.629 176.600 0.031 0.000 0.981 231 K CA 0.757 57.063 56.287 0.031 0.000 1.009 231 K CB -1.100 nan 32.500 nan 0.000 0.895 231 K HN 1.436 nan 8.250 nan 0.000 0.493 232 T N 0.139 114.714 114.554 0.035 0.000 2.770 232 T HA 0.638 4.465 4.350 -0.871 0.000 0.281 232 T C 0.799 175.522 174.700 0.038 0.000 0.981 232 T CA 0.045 62.165 62.100 0.033 0.000 0.955 232 T CB 0.248 nan 68.868 nan 0.000 1.060 232 T HN 1.524 nan 8.240 nan 0.000 0.531 233 A N 0.313 123.154 122.820 0.035 0.000 2.340 233 A HA 0.601 4.399 4.320 -0.871 0.000 0.268 233 A C 0.534 178.144 177.584 0.043 0.000 1.100 233 A CA -0.095 51.964 52.037 0.037 0.000 0.803 233 A CB -0.186 nan 19.000 nan 0.000 1.043 233 A HN 1.561 nan 8.150 nan 0.000 0.488 234 V N -0.012 119.930 119.914 0.045 0.000 2.713 234 V HA 0.552 4.150 4.120 -0.871 0.000 0.307 234 V C 0.231 176.348 176.094 0.038 0.000 1.052 234 V CA -1.153 61.175 62.300 0.047 0.000 0.967 234 V CB 1.111 32.963 31.823 0.048 0.000 1.019 234 V HN 0.976 nan 8.190 nan 0.000 0.459 235 K N 1.901 122.319 120.400 0.030 0.000 2.382 235 K HA 0.279 4.076 4.320 -0.871 0.000 0.275 235 K C -0.212 176.410 176.600 0.037 0.000 1.009 235 K CA -0.087 56.218 56.287 0.030 0.000 0.970 235 K CB 0.792 33.306 32.500 0.024 0.000 0.934 235 K HN 0.800 nan 8.250 nan 0.000 0.479 236 Q N 2.112 121.943 119.800 0.052 0.000 2.290 236 Q HA 0.388 4.205 4.340 -0.871 0.000 0.259 236 Q C -0.947 175.105 176.000 0.086 0.000 0.941 236 Q CA -0.867 54.982 55.803 0.076 0.000 0.912 236 Q CB 1.850 30.627 28.738 0.065 0.000 1.244 236 Q HN 0.502 nan 8.270 nan 0.000 0.441 237 V N 4.297 124.295 119.914 0.139 0.000 2.447 237 V HA 0.412 4.009 4.120 -0.871 0.000 0.292 237 V C -2.520 173.639 176.094 0.108 0.000 1.021 237 V CA -2.300 60.083 62.300 0.137 0.000 0.850 237 V CB 1.884 33.828 31.823 0.201 0.000 1.005 237 V HN 0.714 nan 8.190 nan 0.000 0.426 238 P HA 0.425 nan 4.420 nan 0.000 0.275 238 P C -1.051 176.177 177.300 -0.120 0.000 1.227 238 P CA -0.312 62.768 63.100 -0.033 0.000 0.781 238 P CB 0.953 32.642 31.700 -0.019 0.000 0.906 239 L N 2.444 123.546 121.223 -0.203 0.000 2.470 239 L HA 0.710 4.528 4.340 -0.871 0.000 0.268 239 L C -1.156 175.580 176.870 -0.223 0.000 0.964 239 L CA -0.889 53.770 54.840 -0.300 0.000 0.839 239 L CB 1.580 43.243 42.059 -0.661 0.000 1.276 239 L HN 0.387 nan 8.230 nan 0.000 0.403 240 A N 4.706 127.461 122.820 -0.109 0.000 2.301 240 A HA 0.772 4.569 4.320 -0.871 0.000 0.298 240 A C -1.016 176.561 177.584 -0.012 0.000 1.185 240 A CA -0.415 51.641 52.037 0.032 0.000 0.830 240 A CB 0.804 19.927 19.000 0.204 0.000 1.112 240 A HN 0.580 nan 8.150 nan 0.000 0.508 241 V N 1.532 121.431 119.914 -0.026 0.000 2.588 241 V HA 0.697 4.294 4.120 -0.871 0.000 0.304 241 V C 0.300 176.409 176.094 0.025 0.000 1.042 241 V CA -0.438 61.830 62.300 -0.053 0.000 0.877 241 V CB 1.575 33.278 31.823 -0.200 0.000 0.996 241 V HN 1.176 nan 8.190 nan 0.000 0.425 242 A N 4.004 126.851 122.820 0.046 0.000 2.271 242 A HA 0.785 4.583 4.320 -0.871 0.000 0.317 242 A C -0.601 176.929 177.584 -0.090 0.000 1.245 242 A CA -0.499 51.549 52.037 0.018 0.000 0.857 242 A CB 1.237 20.263 19.000 0.043 0.000 1.175 242 A HN 0.762 nan 8.150 nan 0.000 0.512 243 V N 4.884 124.637 119.914 -0.267 0.000 2.259 243 V HA 0.244 3.841 4.120 -0.871 0.000 0.267 243 V C -0.263 175.637 176.094 -0.323 0.000 1.051 243 V CA -0.035 61.956 62.300 -0.515 0.000 0.830 243 V CB 0.043 31.244 31.823 -1.037 0.000 1.080 243 V HN 0.719 nan 8.190 nan 0.000 0.467 244 L N 4.269 125.416 121.223 -0.126 0.000 2.275 244 L HA 0.833 4.651 4.340 -0.871 0.000 0.288 244 L C 0.442 177.325 176.870 0.021 0.000 1.046 244 L CA -0.167 54.651 54.840 -0.038 0.000 0.805 244 L CB 1.360 43.416 42.059 -0.005 0.000 1.193 244 L HN 0.632 nan 8.230 nan 0.000 0.426 245 A N 2.388 125.242 122.820 0.056 0.000 2.374 245 A HA 0.603 4.400 4.320 -0.871 0.000 0.317 245 A C -0.737 176.895 177.584 0.079 0.000 1.094 245 A CA -0.666 51.441 52.037 0.117 0.000 0.765 245 A CB 1.364 20.493 19.000 0.214 0.000 1.268 245 A HN 0.609 nan 8.150 nan 0.000 0.438 246 D N 0.166 120.618 120.400 0.087 0.000 2.376 246 D HA 0.413 4.530 4.640 -0.871 0.000 0.268 246 D C 1.460 177.811 176.300 0.086 0.000 1.252 246 D CA 0.830 54.872 54.000 0.071 0.000 1.041 246 D CB 0.476 41.346 40.800 0.115 0.000 1.109 246 D HN 0.619 nan 8.370 nan 0.000 0.552 247 D N -1.295 119.156 120.400 0.085 0.000 2.271 247 D HA 0.070 4.188 4.640 -0.871 0.000 0.206 247 D C 1.449 177.797 176.300 0.079 0.000 0.967 247 D CA 1.175 55.221 54.000 0.076 0.000 0.867 247 D CB -0.493 40.348 40.800 0.068 0.000 0.960 247 D HN 0.411 nan 8.370 nan 0.000 0.509 248 E N -0.416 119.838 120.200 0.090 0.000 2.489 248 E HA 0.451 4.279 4.350 -0.871 0.000 0.193 248 E C 1.565 178.222 176.600 0.095 0.000 1.057 248 E CA 0.607 57.057 56.400 0.083 0.000 0.866 248 E CB -0.830 nan 29.700 nan 0.000 0.916 248 E HN 1.587 nan 8.360 nan 0.000 0.500 249 G N 0.592 109.460 108.800 0.113 0.000 2.452 249 G HA2 -0.191 3.247 3.960 -0.871 0.000 0.275 249 G HA3 -0.191 3.247 3.960 -0.871 0.000 0.275 249 G C -0.096 174.893 174.900 0.148 0.000 1.131 249 G CA 0.094 45.279 45.100 0.142 0.000 1.031 249 G HN 0.448 nan 8.290 nan 0.000 0.511 250 R N -0.676 119.911 120.500 0.145 0.000 2.575 250 R HA 0.654 4.471 4.340 -0.871 0.000 0.293 250 R C 0.351 176.732 176.300 0.134 0.000 0.983 250 R CA -0.567 55.610 56.100 0.128 0.000 0.887 250 R CB 2.589 32.963 30.300 0.124 0.000 1.184 250 R HN 0.662 nan 8.270 nan 0.000 0.445 251 V N 0.872 120.861 119.914 0.125 0.000 2.713 251 V HA 0.597 4.194 4.120 -0.871 0.000 0.307 251 V C -0.513 175.669 176.094 0.148 0.000 1.052 251 V CA -1.083 61.305 62.300 0.146 0.000 0.967 251 V CB 1.616 33.548 31.823 0.182 0.000 1.019 251 V HN 0.587 nan 8.190 nan 0.000 0.459 252 L N 5.201 126.534 121.223 0.182 0.000 2.275 252 L HA 0.735 4.553 4.340 -0.871 0.000 0.288 252 L C -0.290 176.778 176.870 0.330 0.000 1.046 252 L CA 0.069 55.043 54.840 0.223 0.000 0.805 252 L CB 0.594 42.766 42.059 0.190 0.000 1.193 252 L HN 0.854 nan 8.230 nan 0.000 0.426 253 I N 2.306 123.043 120.570 0.279 0.000 3.074 253 I HA 0.769 4.416 4.170 -0.871 0.000 0.310 253 I C -1.145 175.111 176.117 0.232 0.000 1.153 253 I CA -1.103 60.349 61.300 0.252 0.000 0.993 253 I CB 2.333 40.395 38.000 0.102 0.000 1.237 253 I HN 0.738 nan 8.210 nan 0.000 0.443 254 R N 1.700 122.261 120.500 0.101 0.000 2.774 254 R HA 0.546 4.364 4.340 -0.871 0.000 0.272 254 R C -1.520 174.541 176.300 -0.399 0.000 1.000 254 R CA -1.113 54.874 56.100 -0.187 0.000 0.906 254 R CB 2.093 31.998 30.300 -0.659 0.000 1.227 254 R HN 0.689 nan 8.270 nan 0.000 0.468 255 K N 2.196 122.065 120.400 -0.885 0.000 2.253 255 K HA 0.256 4.054 4.320 -0.871 0.000 0.277 255 K C -0.386 175.822 176.600 -0.654 0.000 1.053 255 K CA -0.577 54.943 56.287 -1.277 0.000 0.892 255 K CB 0.921 32.424 32.500 -1.663 0.000 1.102 255 K HN 0.511 nan 8.250 nan 0.000 0.469 256 R N 2.257 122.464 120.500 -0.488 0.000 2.817 256 R HA -0.091 3.726 4.340 -0.871 0.000 0.264 256 R C -0.061 176.090 176.300 -0.248 0.000 1.009 256 R CA 0.015 55.947 56.100 -0.280 0.000 1.133 256 R CB 0.199 30.390 30.300 -0.183 0.000 1.013 256 R HN 0.682 nan 8.270 nan 0.000 0.453 257 D N 0.479 120.784 120.400 -0.158 0.000 2.472 257 D HA -0.008 4.110 4.640 -0.871 0.000 0.237 257 D C 0.966 177.199 176.300 -0.111 0.000 1.141 257 D CA 0.883 54.809 54.000 -0.124 0.000 0.875 257 D CB 0.897 41.652 40.800 -0.076 0.000 1.192 257 D HN 0.574 nan 8.370 nan 0.000 0.450 258 S N 1.993 117.631 115.700 -0.104 0.000 2.595 258 S HA 0.047 3.995 4.470 -0.871 0.000 0.235 258 S C 0.816 175.380 174.600 -0.060 0.000 0.974 258 S CA 1.047 59.195 58.200 -0.086 0.000 0.942 258 S CB -0.571 62.582 63.200 -0.079 0.000 0.766 258 S HN 0.548 nan 8.310 nan 0.000 0.536 259 T N -2.649 111.874 114.554 -0.051 0.000 2.928 259 T HA 0.692 4.520 4.350 -0.871 0.000 0.296 259 T C 0.190 174.874 174.700 -0.026 0.000 1.000 259 T CA -0.122 61.956 62.100 -0.038 0.000 0.989 259 T CB 1.270 70.116 68.868 -0.036 0.000 1.005 259 T HN 1.552 nan 8.240 nan 0.000 0.442 260 G N 2.050 110.837 108.800 -0.020 0.000 2.418 260 G HA2 0.101 3.538 3.960 -0.871 0.000 0.206 260 G HA3 0.101 3.538 3.960 -0.871 0.000 0.206 260 G C -0.839 174.072 174.900 0.019 0.000 1.202 260 G CA -0.567 44.530 45.100 -0.005 0.000 1.061 260 G HN 1.087 nan 8.290 nan 0.000 0.563 261 L N 1.454 122.702 121.223 0.042 0.000 2.514 261 L HA 0.487 4.305 4.340 -0.871 0.000 0.280 261 L C 1.617 178.535 176.870 0.080 0.000 1.223 261 L CA 0.969 55.853 54.840 0.073 0.000 0.864 261 L CB 0.047 42.130 42.059 0.039 0.000 1.118 261 L HN 1.008 nan 8.230 nan 0.000 0.494 262 L N 4.075 125.379 121.223 0.136 0.000 4.063 262 L HA -0.296 3.522 4.340 -0.871 0.000 0.468 262 L C 0.876 177.739 176.870 -0.012 0.000 1.118 262 L CA 0.382 55.274 54.840 0.087 0.000 0.814 262 L CB -1.807 40.292 42.059 0.066 0.000 1.754 262 L HN 0.861 nan 8.230 nan 0.000 0.897 263 A N 0.629 123.452 122.820 0.005 0.000 2.566 263 A HA 0.217 4.014 4.320 -0.871 0.000 0.245 263 A C 1.422 178.951 177.584 -0.092 0.000 1.056 263 A CA 0.815 52.824 52.037 -0.046 0.000 0.757 263 A CB -0.083 18.901 19.000 -0.028 0.000 0.979 263 A HN 0.767 nan 8.150 nan 0.000 0.508 264 N N -1.322 117.284 118.700 -0.157 0.000 2.936 264 N HA -0.154 4.064 4.740 -0.871 0.000 0.236 264 N C -0.667 174.682 175.510 -0.268 0.000 0.930 264 N CA 1.531 54.455 53.050 -0.211 0.000 0.966 264 N CB -1.667 36.751 38.487 -0.115 0.000 1.090 264 N HN 0.526 nan 8.380 nan 0.000 0.592 265 L N -0.102 120.967 121.223 -0.256 0.000 2.357 265 L HA 0.471 4.289 4.340 -0.871 0.000 0.273 265 L C 0.655 177.316 176.870 -0.348 0.000 1.080 265 L CA -0.354 54.341 54.840 -0.242 0.000 0.803 265 L CB 0.279 42.172 42.059 -0.278 0.000 1.174 265 L HN 0.070 nan 8.230 nan 0.000 0.443 266 W N 1.621 122.670 121.300 -0.418 0.000 2.183 266 W HA 0.557 4.694 4.660 -0.872 0.000 0.348 266 W C 0.369 176.534 176.519 -0.590 0.000 1.257 266 W CA -0.223 56.780 57.345 -0.570 0.000 1.324 266 W CB 0.431 29.390 29.460 -0.835 0.000 1.144 266 W HN 0.588 nan 8.180 nan 0.000 0.622 267 E N -0.206 119.914 120.200 -0.135 0.000 2.439 267 E HA 0.419 4.246 4.350 -0.871 0.000 0.279 267 E C -1.856 174.832 176.600 0.146 0.000 1.077 267 E CA -0.952 55.541 56.400 0.155 0.000 0.849 267 E CB 0.903 30.698 29.700 0.158 0.000 1.408 267 E HN 0.251 nan 8.360 nan 0.000 0.457 268 F N 0.746 121.019 119.950 0.538 0.000 2.394 268 F HA 0.368 4.372 4.527 -0.871 0.000 0.340 268 F C -1.910 173.980 175.800 0.150 0.000 1.105 268 F CA -2.205 55.928 58.000 0.221 0.000 1.124 268 F CB 1.213 40.242 39.000 0.047 0.000 1.145 268 F HN 0.195 nan 8.300 nan 0.000 0.505 269 P HA -0.089 nan 4.420 nan 0.000 0.257 269 P C -0.699 176.698 177.300 0.160 0.000 1.153 269 P CA 0.551 63.803 63.100 0.252 0.000 0.762 269 P CB 0.384 32.273 31.700 0.314 0.000 0.743 270 S N 2.600 118.367 115.700 0.112 0.000 2.651 270 S HA 0.865 4.812 4.470 -0.871 0.000 0.279 270 S C -0.807 173.794 174.600 0.001 0.000 1.148 270 S CA -0.629 57.588 58.200 0.028 0.000 0.837 270 S CB 1.328 64.512 63.200 -0.028 0.000 1.138 270 S HN 0.724 nan 8.310 nan 0.000 0.478 271 C N -1.234 118.038 119.300 -0.047 0.000 3.284 271 C HA 0.912 4.850 4.460 -0.871 0.000 0.338 271 C C -0.183 174.763 174.990 -0.075 0.000 1.237 271 C CA 0.104 59.097 59.018 -0.041 0.000 1.276 271 C CB 0.376 28.111 27.740 -0.009 0.000 1.601 271 C HN 1.448 nan 8.230 nan 0.000 0.494 272 E N 0.023 120.187 120.200 -0.060 0.000 2.392 272 E HA 0.486 4.313 4.350 -0.871 0.000 0.264 272 E C 0.867 177.446 176.600 -0.034 0.000 1.024 272 E CA 0.302 56.667 56.400 -0.058 0.000 0.903 272 E CB 0.560 30.246 29.700 -0.023 0.000 0.963 272 E HN 1.913 nan 8.360 nan 0.000 0.432 273 T N -1.466 113.069 114.554 -0.031 0.000 3.248 273 T HA 0.493 4.320 4.350 -0.871 0.000 0.271 273 T C 0.765 175.462 174.700 -0.005 0.000 1.005 273 T CA 1.353 63.447 62.100 -0.011 0.000 0.902 273 T CB -1.563 67.308 68.868 0.003 0.000 1.102 273 T HN 1.772 nan 8.240 nan 0.000 0.548 278 G N 0.221 109.027 108.800 0.010 0.000 2.530 278 G HA2 0.088 3.526 3.960 -0.871 0.000 0.405 278 G HA3 0.088 3.526 3.960 -0.871 0.000 0.405 278 G C 1.589 176.408 174.900 -0.134 0.000 1.363 278 G CA 2.574 47.682 45.100 0.013 0.000 0.927 278 G HN 1.681 nan 8.290 nan 0.000 0.525 279 K N -0.596 119.564 120.400 -0.401 0.000 2.439 279 K HA 0.389 4.186 4.320 -0.871 0.000 0.197 279 K C 2.714 179.076 176.600 -0.397 0.000 1.041 279 K CA 2.378 58.178 56.287 -0.812 0.000 0.970 279 K CB -1.171 30.701 32.500 -1.047 0.000 0.773 279 K HN 1.461 nan 8.250 nan 0.000 0.479 280 E N 0.837 120.899 120.200 -0.230 0.000 2.028 280 E HA -0.127 3.700 4.350 -0.871 0.000 0.191 280 E C 2.523 179.052 176.600 -0.119 0.000 0.988 280 E CA 2.161 58.473 56.400 -0.147 0.000 0.799 280 E CB -1.267 28.376 29.700 -0.095 0.000 0.755 280 E HN 0.738 nan 8.360 nan 0.000 0.447 281 K N 0.129 120.472 120.400 -0.095 0.000 2.103 281 K HA 0.092 3.890 4.320 -0.871 0.000 0.207 281 K C 2.341 178.900 176.600 -0.068 0.000 1.048 281 K CA 1.708 57.957 56.287 -0.064 0.000 0.930 281 K CB -0.957 31.518 32.500 -0.041 0.000 0.716 281 K HN 0.403 nan 8.250 nan 0.000 0.444 282 L N 0.869 122.031 121.223 -0.102 0.000 2.044 282 L HA 0.066 3.884 4.340 -0.871 0.000 0.205 282 L C 2.456 179.266 176.870 -0.101 0.000 1.075 282 L CA 2.395 57.182 54.840 -0.088 0.000 0.747 282 L CB -0.379 41.614 42.059 -0.109 0.000 0.903 282 L HN 0.591 nan 8.230 nan 0.000 0.435 283 E N -1.315 118.792 120.200 -0.156 0.000 2.209 283 E HA -0.289 3.538 4.350 -0.871 0.000 0.196 283 E C 2.127 178.673 176.600 -0.089 0.000 0.993 283 E CA 1.253 57.573 56.400 -0.133 0.000 0.819 283 E CB 0.064 29.669 29.700 -0.159 0.000 0.745 283 E HN 0.567 nan 8.360 nan 0.000 0.477 284 Q N 0.306 120.060 119.800 -0.076 0.000 2.020 284 Q HA -0.143 3.674 4.340 -0.871 0.000 0.198 284 Q C 2.152 178.127 176.000 -0.042 0.000 0.974 284 Q CA 1.654 57.425 55.803 -0.054 0.000 0.829 284 Q CB -0.483 28.227 28.738 -0.045 0.000 0.894 284 Q HN 0.646 nan 8.270 nan 0.000 0.433 285 M N -0.113 119.470 119.600 -0.029 0.000 2.195 285 M HA -0.174 3.783 4.480 -0.871 0.000 0.260 285 M C 2.116 178.403 176.300 -0.021 0.000 1.066 285 M CA 2.207 57.505 55.300 -0.003 0.000 1.089 285 M CB -0.701 31.914 32.600 0.025 0.000 1.377 285 M HN 0.441 nan 8.290 nan 0.000 0.411 286 V N -0.007 119.877 119.914 -0.050 0.000 2.370 286 V HA -0.090 3.507 4.120 -0.871 0.000 0.252 286 V C 1.269 177.285 176.094 -0.129 0.000 1.068 286 V CA 2.280 64.522 62.300 -0.097 0.000 1.061 286 V CB -1.450 30.319 31.823 -0.089 0.000 0.656 286 V HN 0.569 nan 8.190 nan 0.000 0.455 293 Q N -1.733 118.020 119.800 -0.078 0.000 1.985 293 Q HA 0.606 4.424 4.340 -0.871 0.000 0.267 293 Q C -0.039 175.917 176.000 -0.074 0.000 0.853 293 Q CA 0.852 56.617 55.803 -0.064 0.000 0.549 293 Q CB -2.527 nan 28.738 nan 0.000 0.816 293 Q HN 2.783 nan 8.270 nan 0.000 0.362 294 V N -1.606 118.265 119.914 -0.072 0.000 2.680 294 V HA 1.061 4.659 4.120 -0.871 0.000 0.309 294 V C -0.011 176.048 176.094 -0.058 0.000 1.052 294 V CA -0.177 62.083 62.300 -0.067 0.000 0.908 294 V CB 1.615 nan 31.823 nan 0.000 1.001 294 V HN 1.652 nan 8.190 nan 0.000 0.431 295 E N 4.760 124.933 120.200 -0.045 0.000 2.155 295 E HA 0.764 4.592 4.350 -0.871 0.000 0.264 295 E C -1.112 175.464 176.600 -0.040 0.000 0.886 295 E CA -0.559 55.816 56.400 -0.042 0.000 0.752 295 E CB 1.464 31.151 29.700 -0.023 0.000 1.133 295 E HN 0.869 nan 8.360 nan 0.000 0.414 296 L N 1.323 122.505 121.223 -0.068 0.000 2.352 296 L HA 0.934 4.752 4.340 -0.871 0.000 0.269 296 L C 1.133 177.974 176.870 -0.049 0.000 1.034 296 L CA -0.428 54.370 54.840 -0.071 0.000 0.806 296 L CB 1.936 43.896 42.059 -0.165 0.000 1.244 296 L HN 0.873 nan 8.230 nan 0.000 0.447 297 T N -0.777 113.778 114.554 0.002 0.000 2.644 297 T HA 0.647 4.474 4.350 -0.871 0.000 0.253 297 T C 0.082 174.838 174.700 0.094 0.000 0.910 297 T CA 0.033 62.154 62.100 0.036 0.000 1.066 297 T CB 0.216 69.123 68.868 0.066 0.000 1.484 297 T HN 0.615 nan 8.240 nan 0.000 0.560 298 E N 1.303 121.559 120.200 0.093 0.000 2.415 298 E HA 0.467 4.295 4.350 -0.871 0.000 0.262 298 E C -2.586 174.067 176.600 0.088 0.000 1.038 298 E CA -1.522 54.948 56.400 0.116 0.000 0.921 298 E CB -1.273 nan 29.700 nan 0.000 0.950 298 E HN 0.544 nan 8.360 nan 0.000 0.438 299 P HA 0.131 nan 4.420 nan 0.000 0.262 299 P C 1.104 178.234 177.300 -0.283 0.000 1.199 299 P CA 0.838 63.778 63.100 -0.266 0.000 0.763 299 P CB 0.493 31.987 31.700 -0.344 0.000 0.790 300 I N 2.853 123.175 120.570 -0.415 0.000 2.286 300 I HA 0.134 3.782 4.170 -0.871 0.000 0.248 300 I C 1.142 177.086 176.117 -0.289 0.000 1.115 300 I CA 2.557 63.537 61.300 -0.532 0.000 1.392 300 I CB -1.601 nan 38.000 nan 0.000 1.065 300 I HN 0.452 nan 8.210 nan 0.000 0.418 301 V N -2.206 117.570 119.914 -0.229 0.000 3.307 301 V HA 0.670 4.267 4.120 -0.871 0.000 0.283 301 V C -0.583 175.445 176.094 -0.111 0.000 1.618 301 V CA -0.103 62.141 62.300 -0.094 0.000 1.052 301 V CB 1.075 32.913 31.823 0.024 0.000 1.200 301 V HN 0.313 nan 8.190 nan 0.000 0.468 302 S N 1.140 116.822 115.700 -0.031 0.000 2.614 302 S HA 0.972 4.920 4.470 -0.871 0.000 0.288 302 S C -1.038 173.601 174.600 0.065 0.000 1.137 302 S CA -0.264 57.876 58.200 -0.100 0.000 0.992 302 S CB 1.119 64.247 63.200 -0.119 0.000 1.026 302 S HN 1.865 nan 8.310 nan 0.000 0.486 303 F N 0.063 120.016 119.950 0.005 0.000 2.645 303 F HA 0.738 4.742 4.527 -0.871 0.000 0.310 303 F C -0.283 175.587 175.800 0.116 0.000 1.102 303 F CA -1.127 56.908 58.000 0.057 0.000 0.952 303 F CB 0.817 39.858 39.000 0.068 0.000 1.326 303 F HN 0.355 nan 8.300 nan 0.000 0.456 304 E N -0.382 120.029 120.200 0.352 0.000 2.561 304 E HA 0.430 4.258 4.350 -0.871 0.000 0.254 304 E C -1.571 175.343 176.600 0.523 0.000 1.213 304 E CA -0.998 55.590 56.400 0.314 0.000 0.995 304 E CB 1.074 30.905 29.700 0.218 0.000 1.233 304 E HN 0.780 nan 8.360 nan 0.000 0.556 305 H N -0.826 118.434 119.070 0.316 0.000 3.319 305 H HA 0.335 4.369 4.556 -0.871 0.000 0.315 305 H C -1.732 173.689 175.328 0.156 0.000 1.434 305 H CA -0.148 56.058 56.048 0.264 0.000 1.602 305 H CB 0.128 30.129 29.762 0.399 0.000 2.265 305 H HN 0.531 nan 8.280 nan 0.000 0.368 306 A N 4.035 126.681 122.820 -0.290 0.000 2.371 306 A HA 0.574 4.372 4.320 -0.871 0.000 0.257 306 A C -0.924 176.413 177.584 -0.413 0.000 1.089 306 A CA 0.038 51.961 52.037 -0.190 0.000 0.794 306 A CB 0.090 19.019 19.000 -0.118 0.000 1.029 306 A HN 0.409 nan 8.150 nan 0.000 0.488 307 F N -0.121 119.706 119.950 -0.205 0.000 2.712 307 F HA 0.434 4.438 4.527 -0.870 0.000 0.367 307 F C 1.689 177.461 175.800 -0.047 0.000 1.132 307 F CA -0.173 57.732 58.000 -0.158 0.000 1.066 307 F CB 1.362 40.187 39.000 -0.292 0.000 1.416 307 F HN 0.511 nan 8.300 nan 0.000 0.515 308 S N -0.595 115.315 115.700 0.351 0.000 2.357 308 S HA -0.139 3.809 4.470 -0.871 0.000 0.221 308 S C 1.462 176.242 174.600 0.300 0.000 1.031 308 S CA 1.266 59.648 58.200 0.304 0.000 0.982 308 S CB -0.411 63.035 63.200 0.410 0.000 0.853 308 S HN 0.672 nan 8.310 nan 0.000 0.458 309 H N 0.579 119.727 119.070 0.130 0.000 2.549 309 H HA 0.562 4.596 4.556 -0.871 0.000 0.279 309 H C -0.036 175.314 175.328 0.038 0.000 1.018 309 H CA -0.387 55.699 56.048 0.064 0.000 1.175 309 H CB -0.503 29.278 29.762 0.032 0.000 1.485 309 H HN 0.362 nan 8.280 nan 0.000 0.543 310 L N -2.961 118.133 121.223 -0.215 0.000 3.075 310 L HA 0.596 4.414 4.340 -0.871 0.000 0.274 310 L C -1.774 175.088 176.870 -0.013 0.000 1.006 310 L CA -1.297 53.440 54.840 -0.172 0.000 0.972 310 L CB 1.758 43.610 42.059 -0.345 0.000 1.515 310 L HN -0.238 nan 8.230 nan 0.000 0.402 311 V N 0.273 120.230 119.914 0.073 0.000 2.531 311 V HA 0.483 4.080 4.120 -0.871 0.000 0.301 311 V C -1.144 175.151 176.094 0.335 0.000 1.034 311 V CA -0.146 62.278 62.300 0.206 0.000 0.865 311 V CB 1.720 33.633 31.823 0.151 0.000 0.995 311 V HN 0.711 nan 8.190 nan 0.000 0.424 312 W N 2.687 124.146 121.300 0.265 0.000 2.345 312 W HA 0.549 4.687 4.660 -0.870 0.000 0.308 312 W C 0.484 177.069 176.519 0.109 0.000 1.273 312 W CA -0.647 56.816 57.345 0.196 0.000 1.243 312 W CB 0.783 30.454 29.460 0.350 0.000 1.260 312 W HN 0.759 nan 8.180 nan 0.000 0.509 313 Q N 4.639 124.558 119.800 0.199 0.000 2.503 313 Q HA 0.535 4.352 4.340 -0.871 0.000 0.227 313 Q C -0.908 175.024 176.000 -0.113 0.000 1.109 313 Q CA -0.568 55.259 55.803 0.041 0.000 0.922 313 Q CB 0.148 28.901 28.738 0.025 0.000 1.249 313 Q HN 0.487 nan 8.270 nan 0.000 0.530 314 L N 1.328 122.398 121.223 -0.255 0.000 2.375 314 L HA 0.735 4.552 4.340 -0.871 0.000 0.271 314 L C 0.443 177.001 176.870 -0.521 0.000 1.107 314 L CA -0.151 54.396 54.840 -0.488 0.000 0.806 314 L CB 2.268 43.822 42.059 -0.843 0.000 1.146 314 L HN 0.571 nan 8.230 nan 0.000 0.447 315 T N 1.774 116.038 114.554 -0.484 0.000 3.143 315 T HA 0.603 4.430 4.350 -0.871 0.000 0.312 315 T C -0.305 173.986 174.700 -0.681 0.000 0.986 315 T CA -0.565 61.208 62.100 -0.544 0.000 1.024 315 T CB 1.282 69.832 68.868 -0.530 0.000 1.030 315 T HN 0.551 nan 8.240 nan 0.000 0.448 316 V N 3.318 122.886 119.914 -0.578 0.000 2.649 316 V HA 0.828 4.426 4.120 -0.871 0.000 0.292 316 V C -0.690 175.010 176.094 -0.657 0.000 1.055 316 V CA -0.148 61.861 62.300 -0.485 0.000 1.023 316 V CB 0.330 31.985 31.823 -0.279 0.000 0.992 316 V HN 0.803 nan 8.190 nan 0.000 0.480 317 F N 5.345 125.160 119.950 -0.226 0.000 2.496 317 F HA 0.555 4.560 4.527 -0.871 0.000 0.341 317 F C -2.244 173.408 175.800 -0.247 0.000 1.134 317 F CA -2.626 55.246 58.000 -0.212 0.000 0.968 317 F CB 1.891 40.799 39.000 -0.154 0.000 1.205 317 F HN 0.367 nan 8.300 nan 0.000 0.436 318 P HA 0.533 nan 4.420 nan 0.000 0.273 318 P C -0.300 176.986 177.300 -0.023 0.000 1.250 318 P CA -0.346 62.679 63.100 -0.125 0.000 0.793 318 P CB 1.026 32.615 31.700 -0.185 0.000 1.011 319 G N -2.045 106.758 108.800 0.005 0.000 2.442 319 G HA2 0.559 3.996 3.960 -0.871 0.000 0.296 319 G HA3 0.559 3.996 3.960 -0.871 0.000 0.296 319 G C -1.571 173.347 174.900 0.029 0.000 1.564 319 G CA -0.661 44.447 45.100 0.013 0.000 0.828 319 G HN 0.479 nan 8.290 nan 0.000 0.571 320 R N -0.045 120.472 120.500 0.027 0.000 2.368 320 R HA 0.846 4.663 4.340 -0.871 0.000 0.302 320 R C -0.591 175.699 176.300 -0.017 0.000 1.002 320 R CA -0.670 55.444 56.100 0.024 0.000 0.929 320 R CB 1.486 31.805 30.300 0.032 0.000 1.073 320 R HN 1.423 nan 8.270 nan 0.000 0.464 321 L N 2.771 123.971 121.223 -0.038 0.000 2.283 321 L HA 0.677 4.495 4.340 -0.871 0.000 0.281 321 L C -0.006 176.768 176.870 -0.161 0.000 1.033 321 L CA -0.726 54.048 54.840 -0.109 0.000 0.848 321 L CB 1.026 43.002 42.059 -0.138 0.000 1.226 321 L HN 0.771 nan 8.230 nan 0.000 0.429 322 V N 4.300 124.143 119.914 -0.119 0.000 2.546 322 V HA 0.346 3.944 4.120 -0.871 0.000 0.284 322 V C 0.404 176.423 176.094 -0.124 0.000 1.050 322 V CA -0.396 61.855 62.300 -0.082 0.000 0.981 322 V CB 0.405 32.213 31.823 -0.024 0.000 0.990 322 V HN 0.731 nan 8.190 nan 0.000 0.474 323 H N 3.064 122.141 119.070 0.011 0.000 2.581 323 H HA 0.640 4.673 4.556 -0.871 0.000 0.369 323 H C 0.949 176.278 175.328 0.002 0.000 1.351 323 H CA 0.832 56.885 56.048 0.008 0.000 1.434 323 H CB 1.874 31.645 29.762 0.015 0.000 1.558 323 H HN 0.937 nan 8.280 nan 0.000 0.608 324 G N -1.097 107.807 108.800 0.173 0.000 4.755 324 G HA2 0.292 3.729 3.960 -0.871 0.000 0.220 324 G HA3 0.292 3.729 3.960 -0.871 0.000 0.220 324 G C 0.142 175.080 174.900 0.065 0.000 0.675 324 G CA 0.326 45.475 45.100 0.083 0.000 1.040 324 G HN 0.981 nan 8.290 nan 0.000 0.727 325 G N -0.389 108.465 108.800 0.090 0.000 2.322 325 G HA2 0.610 4.047 3.960 -0.871 0.000 0.295 325 G HA3 0.610 4.047 3.960 -0.871 0.000 0.295 325 G C -3.017 171.927 174.900 0.072 0.000 1.369 325 G CA -0.282 44.853 45.100 0.059 0.000 0.821 325 G HN 0.238 nan 8.290 nan 0.000 0.536 326 P HA 0.503 nan 4.420 nan 0.000 0.274 326 P C -0.314 177.034 177.300 0.081 0.000 1.256 326 P CA -0.564 62.569 63.100 0.055 0.000 0.795 326 P CB 1.124 32.850 31.700 0.043 0.000 1.038 327 V N -3.621 116.352 119.914 0.099 0.000 2.284 327 V HA 0.749 4.347 4.120 -0.871 0.000 0.274 327 V C 0.101 176.279 176.094 0.141 0.000 1.023 327 V CA -0.445 61.931 62.300 0.128 0.000 0.808 327 V CB -0.230 31.694 31.823 0.167 0.000 1.035 327 V HN 0.664 nan 8.190 nan 0.000 0.445 328 E N 2.741 123.023 120.200 0.136 0.000 2.875 328 E HA 0.850 4.677 4.350 -0.871 0.000 0.208 328 E C 0.754 177.467 176.600 0.189 0.000 0.712 328 E CA 0.951 57.434 56.400 0.138 0.000 1.321 328 E CB -0.518 29.238 29.700 0.094 0.000 1.796 328 E HN 2.202 nan 8.360 nan 0.000 0.410 329 E N -1.296 118.988 120.200 0.139 0.000 3.431 329 E HA -0.203 3.625 4.350 -0.871 0.000 0.294 329 E C -1.118 175.531 176.600 0.082 0.000 1.487 329 E CA 1.594 58.072 56.400 0.129 0.000 2.027 329 E CB -2.967 nan 29.700 nan 0.000 1.966 329 E HN 0.597 nan 8.360 nan 0.000 0.482 330 P HA 0.198 nan 4.420 nan 0.000 0.224 330 P C 0.261 177.457 177.300 -0.174 0.000 1.157 330 P CA 1.035 64.014 63.100 -0.201 0.000 0.799 330 P CB -0.069 31.411 31.700 -0.367 0.000 0.809 331 Y N 0.291 120.628 120.300 0.062 0.000 2.607 331 Y HA 0.143 4.171 4.550 -0.871 0.000 0.348 331 Y C 1.325 177.336 175.900 0.186 0.000 1.261 331 Y CA 0.562 58.735 58.100 0.122 0.000 1.480 331 Y CB 0.203 38.717 38.460 0.091 0.000 1.358 331 Y HN -0.192 nan 8.280 nan 0.000 0.630 332 R N 1.567 122.278 120.500 0.351 0.000 2.563 332 R HA 0.391 4.208 4.340 -0.871 0.000 0.262 332 R C -2.328 174.069 176.300 0.162 0.000 1.128 332 R CA -0.930 55.325 56.100 0.257 0.000 0.969 332 R CB 0.831 31.317 30.300 0.310 0.000 1.251 332 R HN 0.630 nan 8.270 nan 0.000 0.442 333 L N 3.648 124.955 121.223 0.141 0.000 2.319 333 L HA 0.708 4.525 4.340 -0.871 0.000 0.280 333 L C -1.017 175.885 176.870 0.053 0.000 1.099 333 L CA 0.442 55.353 54.840 0.119 0.000 0.828 333 L CB 1.244 43.397 42.059 0.157 0.000 1.150 333 L HN 0.746 nan 8.230 nan 0.000 0.442 334 A N 6.465 129.295 122.820 0.016 0.000 2.398 334 A HA 0.810 4.607 4.320 -0.871 0.000 0.301 334 A C -2.795 174.791 177.584 0.003 0.000 1.041 334 A CA -1.467 50.550 52.037 -0.034 0.000 0.711 334 A CB 1.120 19.982 19.000 -0.231 0.000 1.240 334 A HN 0.575 nan 8.150 nan 0.000 0.420 335 P HA 0.124 nan 4.420 nan 0.000 0.269 335 P C 0.734 178.047 177.300 0.022 0.000 1.215 335 P CA -0.069 63.059 63.100 0.047 0.000 0.780 335 P CB 0.790 32.521 31.700 0.052 0.000 0.898 336 E N 1.558 121.790 120.200 0.055 0.000 2.110 336 E HA -0.208 3.619 4.350 -0.871 0.000 0.193 336 E C 0.622 177.236 176.600 0.023 0.000 0.988 336 E CA 1.149 57.574 56.400 0.041 0.000 0.804 336 E CB -0.119 29.693 29.700 0.187 0.000 0.745 336 E HN 0.502 nan 8.360 nan 0.000 0.458 337 D N -0.295 120.135 120.400 0.050 0.000 2.346 337 D HA -0.073 4.045 4.640 -0.871 0.000 0.248 337 D C 0.381 176.704 176.300 0.039 0.000 1.173 337 D CA 0.383 54.410 54.000 0.046 0.000 0.878 337 D CB 0.164 40.993 40.800 0.049 0.000 0.919 337 D HN 0.301 nan 8.370 nan 0.000 0.513 338 E N -0.560 119.663 120.200 0.038 0.000 2.702 338 E HA 0.194 4.021 4.350 -0.871 0.000 0.225 338 E C 1.754 178.449 176.600 0.159 0.000 0.942 338 E CA -0.166 56.285 56.400 0.085 0.000 1.210 338 E CB 0.670 30.432 29.700 0.103 0.000 1.143 338 E HN 0.098 nan 8.360 nan 0.000 0.544 339 L N 1.197 122.439 121.223 0.032 0.000 2.072 339 L HA -0.136 3.681 4.340 -0.871 0.000 0.205 339 L C 2.401 179.367 176.870 0.161 0.000 1.079 339 L CA 1.393 56.242 54.840 0.015 0.000 0.752 339 L CB -0.324 41.514 42.059 -0.369 0.000 0.906 339 L HN 0.044 nan 8.230 nan 0.000 0.436 340 K N -0.231 120.198 120.400 0.049 0.000 2.589 340 K HA 0.006 3.804 4.320 -0.871 0.000 0.195 340 K C 1.447 178.111 176.600 0.107 0.000 1.040 340 K CA 0.892 57.222 56.287 0.072 0.000 0.950 340 K CB -1.044 31.481 32.500 0.041 0.000 0.781 340 K HN 0.431 nan 8.250 nan 0.000 0.486 341 A N -0.946 121.947 122.820 0.122 0.000 2.169 341 A HA 0.382 4.179 4.320 -0.871 0.000 0.210 341 A C 0.176 177.681 177.584 -0.131 0.000 1.168 341 A CA -0.139 51.883 52.037 -0.025 0.000 0.813 341 A CB -0.126 18.796 19.000 -0.130 0.000 0.861 341 A HN 0.505 nan 8.150 nan 0.000 0.481 342 Y N -0.373 119.899 120.300 -0.047 0.000 2.335 342 Y HA 0.549 4.576 4.550 -0.871 0.000 0.323 342 Y C 0.693 176.598 175.900 0.008 0.000 1.224 342 Y CA -0.858 57.105 58.100 -0.227 0.000 1.241 342 Y CB 0.976 39.049 38.460 -0.644 0.000 1.235 342 Y HN 0.142 nan 8.280 nan 0.000 0.492 343 A N 3.773 126.652 122.820 0.099 0.000 2.269 343 A HA 0.627 4.425 4.320 -0.871 0.000 0.302 343 A C -1.197 176.408 177.584 0.035 0.000 1.266 343 A CA -0.287 51.851 52.037 0.168 0.000 0.894 343 A CB -0.705 18.389 19.000 0.156 0.000 1.147 343 A HN 0.619 nan 8.150 nan 0.000 0.537 344 F N 2.679 122.682 119.950 0.088 0.000 2.538 344 F HA 0.527 4.531 4.527 -0.872 0.000 0.325 344 F C -2.110 173.690 175.800 -0.000 0.000 1.066 344 F CA -2.278 55.741 58.000 0.031 0.000 0.946 344 F CB 2.026 41.044 39.000 0.030 0.000 1.199 344 F HN 0.343 nan 8.300 nan 0.000 0.473 345 P HA 0.074 nan 4.420 nan 0.000 0.272 345 P C 0.679 178.087 177.300 0.181 0.000 1.240 345 P CA -0.176 62.974 63.100 0.083 0.000 0.791 345 P CB 0.786 32.495 31.700 0.015 0.000 0.978 346 V N 0.823 120.843 119.914 0.177 0.000 2.490 346 V HA -0.240 3.357 4.120 -0.871 0.000 0.250 346 V C 2.225 178.353 176.094 0.056 0.000 1.061 346 V CA 2.604 65.008 62.300 0.172 0.000 1.064 346 V CB -1.548 30.431 31.823 0.260 0.000 0.670 346 V HN 0.687 nan 8.190 nan 0.000 0.461 347 S N -0.198 115.349 115.700 -0.255 0.000 2.370 347 S HA -0.283 3.665 4.470 -0.871 0.000 0.226 347 S C 1.813 176.692 174.600 0.465 0.000 1.033 347 S CA 1.849 59.958 58.200 -0.153 0.000 1.011 347 S CB -0.802 62.310 63.200 -0.147 0.000 0.852 347 S HN 0.779 nan 8.310 nan 0.000 0.457 348 H N 0.947 120.189 119.070 0.286 0.000 2.548 348 H HA 0.186 4.220 4.556 -0.871 0.000 0.268 348 H C 2.176 177.710 175.328 0.342 0.000 0.975 348 H CA 0.604 56.885 56.048 0.388 0.000 1.195 348 H CB 0.068 30.047 29.762 0.361 0.000 1.397 348 H HN 0.546 nan 8.280 nan 0.000 0.572 349 Q N 0.540 120.546 119.800 0.343 0.000 2.297 349 Q HA -0.071 3.746 4.340 -0.871 0.000 0.204 349 Q C 2.168 178.310 176.000 0.237 0.000 0.962 349 Q CA 0.522 56.463 55.803 0.231 0.000 0.879 349 Q CB 0.219 29.066 28.738 0.182 0.000 0.947 349 Q HN 0.338 nan 8.270 nan 0.000 0.462 350 R N 0.081 120.697 120.500 0.194 0.000 2.173 350 R HA -0.016 3.801 4.340 -0.871 0.000 0.208 350 R C 1.930 178.282 176.300 0.086 0.000 1.035 350 R CA 0.296 56.397 56.100 0.002 0.000 1.004 350 R CB 0.283 30.391 30.300 -0.320 0.000 0.917 350 R HN 0.047 nan 8.270 nan 0.000 0.462 351 V N 0.501 120.631 119.914 0.360 0.000 2.295 351 V HA -0.274 3.323 4.120 -0.871 0.000 0.246 351 V C 2.029 178.263 176.094 0.234 0.000 1.049 351 V CA 1.902 64.416 62.300 0.358 0.000 1.024 351 V CB -0.683 31.345 31.823 0.342 0.000 0.648 351 V HN 0.549 nan 8.190 nan 0.000 0.447 352 W N 1.405 122.812 121.300 0.179 0.000 2.358 352 W HA -0.220 3.917 4.660 -0.871 0.000 0.303 352 W C 2.723 179.325 176.519 0.139 0.000 1.208 352 W CA 2.110 59.533 57.345 0.129 0.000 1.274 352 W CB -0.182 29.399 29.460 0.202 0.000 1.138 352 W HN 0.191 nan 8.180 nan 0.000 0.515 353 R N 0.663 121.226 120.500 0.106 0.000 2.083 353 R HA -0.196 3.621 4.340 -0.871 0.000 0.237 353 R C 2.110 178.356 176.300 -0.091 0.000 1.137 353 R CA 2.024 58.111 56.100 -0.022 0.000 0.951 353 R CB -0.524 29.795 30.300 0.031 0.000 0.851 353 R HN 0.002 nan 8.270 nan 0.000 0.434 354 E N -0.064 120.106 120.200 -0.049 0.000 2.051 354 E HA -0.241 3.587 4.350 -0.871 0.000 0.192 354 E C 1.765 178.357 176.600 -0.012 0.000 0.991 354 E CA 1.337 57.719 56.400 -0.030 0.000 0.799 354 E CB -0.578 29.127 29.700 0.009 0.000 0.748 354 E HN 0.465 nan 8.360 nan 0.000 0.449 355 Y N 1.787 121.960 120.300 -0.210 0.000 2.181 355 Y HA -0.275 3.752 4.550 -0.871 0.000 0.288 355 Y C 2.496 178.265 175.900 -0.217 0.000 1.146 355 Y CA 2.978 60.928 58.100 -0.250 0.000 1.164 355 Y CB -0.497 37.709 38.460 -0.424 0.000 0.982 355 Y HN 0.009 nan 8.280 nan 0.000 0.515 356 K N 1.170 121.216 120.400 -0.590 0.000 2.097 356 K HA -0.148 3.649 4.320 -0.871 0.000 0.205 356 K C 1.775 178.179 176.600 -0.327 0.000 1.050 356 K CA 1.710 57.617 56.287 -0.634 0.000 0.938 356 K CB -1.114 31.002 32.500 -0.640 0.000 0.718 356 K HN 0.829 nan 8.250 nan 0.000 0.442 357 E N -1.696 118.392 120.200 -0.187 0.000 2.216 357 E HA -0.129 3.698 4.350 -0.871 0.000 0.192 357 E C 2.011 178.570 176.600 -0.069 0.000 0.988 357 E CA 0.550 56.885 56.400 -0.109 0.000 0.834 357 E CB -0.415 29.249 29.700 -0.061 0.000 0.772 357 E HN 0.703 nan 8.360 nan 0.000 0.479 358 W N 2.787 123.947 121.300 -0.234 0.000 2.354 358 W HA 0.016 4.154 4.660 -0.871 0.000 0.315 358 W C 1.133 177.516 176.519 -0.227 0.000 1.206 358 W CA 1.641 58.870 57.345 -0.193 0.000 1.290 358 W CB -0.244 29.111 29.460 -0.174 0.000 1.152 358 W HN 0.025 nan 8.180 nan 0.000 0.489 359 A N 0.824 123.418 122.820 -0.376 0.000 3.126 359 A HA 0.616 4.413 4.320 -0.871 0.000 0.268 359 A C 0.122 177.461 177.584 -0.409 0.000 1.605 359 A CA 0.842 52.495 52.037 -0.639 0.000 1.305 359 A CB -1.371 17.291 19.000 -0.563 0.000 1.160 359 A HN 0.723 nan 8.150 nan 0.000 0.609 360 S N 0.000 115.496 115.700 -0.341 0.000 2.498 360 S HA 0.000 3.947 4.470 -0.871 0.000 0.327 360 S CA 0.000 58.065 58.200 -0.225 0.000 1.107 360 S CB 0.000 63.088 63.200 -0.186 0.000 0.593 360 S HN 0.000 nan 8.310 nan 0.000 0.517