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 2iip_1_D DATA FIRST_RESID 4 DATA SEQUENCE GFTSKDTYLS HFNPRDYLEK YYXXXXXXSA ESQILKHLLK NLFKIFCLDG DATA SEQUENCE VKGDLLIDIG SGPTIYQLLS ACESFKEIVV TDYSDQNLQE LEKWLKAAPA DATA SEQUENCE AFDWSPVVTY VCDLEGNRVK GPEKEEKLRQ AVKQVLKCDV TQSQPLGAVP DATA SEQUENCE LPPADCVLST LCLDAACPDL PTYCRALRNL GSLLKPGGFL VIMDALKSSY DATA SEQUENCE YMIGEQKFSS LPLGREAVEA AVKEAGYTIE WFEVISQSYS STMANNEGLF DATA SEQUENCE SLVARKL 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.958 3.960 -0.002 0.000 0.244 4 G C 0.000 174.961 174.900 0.102 0.000 0.946 4 G CA 0.000 45.148 45.100 0.080 0.000 0.502 5 F N 3.444 123.406 119.950 0.020 0.000 2.553 5 F HA 0.410 4.935 4.527 -0.003 0.000 0.356 5 F C 1.040 176.859 175.800 0.033 0.000 1.142 5 F CA 0.638 58.665 58.000 0.044 0.000 1.322 5 F CB 0.888 39.929 39.000 0.068 0.000 1.126 5 F HN -0.053 nan 8.300 nan 0.000 0.599 6 T N 4.619 119.004 114.554 -0.282 0.000 2.817 6 T HA 0.141 4.489 4.350 -0.002 0.000 0.295 6 T C 0.067 174.874 174.700 0.179 0.000 0.958 6 T CA -0.250 61.779 62.100 -0.118 0.000 1.157 6 T CB -0.107 68.622 68.868 -0.232 0.000 0.898 6 T HN 0.656 nan 8.240 nan 0.000 0.536 7 S N 2.847 118.626 115.700 0.131 0.000 2.603 7 S HA 0.181 4.650 4.470 -0.002 0.000 0.268 7 S C 1.335 176.077 174.600 0.236 0.000 1.317 7 S CA -0.927 57.376 58.200 0.172 0.000 1.012 7 S CB 0.858 64.119 63.200 0.102 0.000 0.926 7 S HN 0.808 nan 8.310 nan 0.000 0.539 8 K N 0.245 120.736 120.400 0.152 0.000 2.365 8 K HA -0.032 4.286 4.320 -0.002 0.000 0.199 8 K C 0.135 176.900 176.600 0.274 0.000 1.045 8 K CA 1.045 57.378 56.287 0.078 0.000 0.962 8 K CB -0.246 31.930 32.500 -0.539 0.000 0.759 8 K HN 0.470 nan 8.250 nan 0.000 0.469 9 D N 1.199 121.749 120.400 0.250 0.000 2.323 9 D HA -0.036 4.603 4.640 -0.002 0.000 0.209 9 D C 1.213 177.666 176.300 0.256 0.000 0.973 9 D CA 0.904 55.078 54.000 0.291 0.000 0.874 9 D CB 0.129 41.048 40.800 0.199 0.000 0.930 9 D HN 0.229 nan 8.370 nan 0.000 0.521 10 T N -0.289 114.388 114.554 0.205 0.000 2.985 10 T HA -0.084 4.264 4.350 -0.002 0.000 0.266 10 T C 1.585 176.433 174.700 0.248 0.000 1.076 10 T CA 0.512 62.681 62.100 0.116 0.000 1.135 10 T CB -0.195 68.610 68.868 -0.106 0.000 0.890 10 T HN 0.215 nan 8.240 nan 0.000 0.480 11 Y N 1.317 121.825 120.300 0.346 0.000 2.242 11 Y HA 0.073 4.621 4.550 -0.003 0.000 0.291 11 Y C 2.167 178.254 175.900 0.311 0.000 1.137 11 Y CA 0.617 58.938 58.100 0.369 0.000 1.181 11 Y CB -0.459 38.107 38.460 0.177 0.000 0.989 11 Y HN 0.129 nan 8.280 nan 0.000 0.527 12 L N -0.711 120.764 121.223 0.420 0.000 2.131 12 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 12 L C 2.241 179.253 176.870 0.236 0.000 1.092 12 L CA 1.874 56.879 54.840 0.276 0.000 0.759 12 L CB -0.573 41.622 42.059 0.226 0.000 0.903 12 L HN 0.319 nan 8.230 nan 0.000 0.435 13 S N -3.035 112.830 115.700 0.275 0.000 2.545 13 S HA -0.007 4.461 4.470 -0.002 0.000 0.232 13 S C 1.482 176.179 174.600 0.162 0.000 1.070 13 S CA -0.181 58.146 58.200 0.213 0.000 0.923 13 S CB -0.083 63.273 63.200 0.260 0.000 0.806 13 S HN 0.374 nan 8.310 nan 0.000 0.506 14 H N -0.461 118.720 119.070 0.185 0.000 2.705 14 H HA 0.463 5.018 4.556 -0.002 0.000 0.269 14 H C -0.670 174.894 175.328 0.394 0.000 0.998 14 H CA -0.662 55.499 56.048 0.187 0.000 1.193 14 H CB 0.268 30.043 29.762 0.022 0.000 1.485 14 H HN 0.438 nan 8.280 nan 0.000 0.521 15 F N 2.387 122.557 119.950 0.366 0.000 2.405 15 F HA 0.209 4.734 4.527 -0.003 0.000 0.358 15 F C 0.252 176.131 175.800 0.132 0.000 1.151 15 F CA -0.697 57.406 58.000 0.172 0.000 1.161 15 F CB 0.257 39.278 39.000 0.036 0.000 1.245 15 F HN -0.003 nan 8.300 nan 0.000 0.545 16 N N 8.616 127.320 118.700 0.007 0.000 2.439 16 N HA 0.154 4.893 4.740 -0.002 0.000 0.243 16 N C -1.750 173.764 175.510 0.007 0.000 1.088 16 N CA -1.885 51.190 53.050 0.042 0.000 0.940 16 N CB 1.274 39.769 38.487 0.014 0.000 1.180 16 N HN 0.321 nan 8.380 nan 0.000 0.505 17 P HA -0.135 nan 4.420 nan 0.000 0.218 17 P C 1.043 178.471 177.300 0.213 0.000 1.148 17 P CA 1.133 64.422 63.100 0.315 0.000 0.822 17 P CB 0.531 32.423 31.700 0.320 0.000 0.784 18 R N -0.213 120.375 120.500 0.147 0.000 2.066 18 R HA -0.110 4.229 4.340 -0.002 0.000 0.232 18 R C 1.994 178.346 176.300 0.087 0.000 1.131 18 R CA 1.691 57.865 56.100 0.122 0.000 0.955 18 R CB -0.679 29.690 30.300 0.116 0.000 0.851 18 R HN 0.185 nan 8.270 nan 0.000 0.432 19 D N -0.228 120.208 120.400 0.061 0.000 2.117 19 D HA -0.184 4.454 4.640 -0.002 0.000 0.198 19 D C 1.577 177.905 176.300 0.046 0.000 0.982 19 D CA 0.997 55.017 54.000 0.032 0.000 0.828 19 D CB -0.399 40.405 40.800 0.007 0.000 0.967 19 D HN 0.169 nan 8.370 nan 0.000 0.464 20 Y N 1.533 121.783 120.300 -0.084 0.000 2.081 20 Y HA -0.227 4.321 4.550 -0.003 0.000 0.280 20 Y C 2.120 178.112 175.900 0.153 0.000 1.163 20 Y CA 1.458 59.569 58.100 0.019 0.000 1.135 20 Y CB -0.570 37.840 38.460 -0.084 0.000 0.970 20 Y HN -0.065 nan 8.280 nan 0.000 0.498 21 L N -0.076 121.139 121.223 -0.014 0.000 2.012 21 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 21 L C 2.538 179.248 176.870 -0.266 0.000 1.073 21 L CA 1.875 56.496 54.840 -0.365 0.000 0.748 21 L CB -0.678 40.896 42.059 -0.809 0.000 0.891 21 L HN 0.300 nan 8.230 nan 0.000 0.431 22 E N 0.146 120.324 120.200 -0.037 0.000 2.077 22 E HA -0.227 4.121 4.350 -0.002 0.000 0.193 22 E C 2.170 178.726 176.600 -0.075 0.000 0.989 22 E CA 1.139 57.576 56.400 0.061 0.000 0.800 22 E CB -0.102 29.633 29.700 0.059 0.000 0.746 22 E HN 0.278 nan 8.360 nan 0.000 0.452 23 K N -0.142 120.164 120.400 -0.156 0.000 2.155 23 K HA -0.069 4.250 4.320 -0.002 0.000 0.203 23 K C 1.543 177.775 176.600 -0.612 0.000 1.052 23 K CA 1.053 57.131 56.287 -0.349 0.000 0.948 23 K CB -0.147 32.132 32.500 -0.369 0.000 0.728 23 K HN 0.214 nan 8.250 nan 0.000 0.448 24 Y N -2.558 117.460 120.300 -0.471 0.000 2.535 24 Y HA 0.243 4.791 4.550 -0.003 0.000 0.264 24 Y C 0.051 175.392 175.900 -0.930 0.000 1.087 24 Y CA -0.377 57.262 58.100 -0.767 0.000 1.285 24 Y CB 0.575 38.306 38.460 -1.215 0.000 1.200 24 Y HN -0.175 nan 8.280 nan 0.000 0.514 33 A N 0.513 123.318 122.820 -0.026 0.000 1.969 33 A HA 0.064 4.382 4.320 -0.002 0.000 0.218 33 A C 1.721 179.275 177.584 -0.050 0.000 1.169 33 A CA 1.840 53.856 52.037 -0.035 0.000 0.635 33 A CB -0.967 18.028 19.000 -0.008 0.000 0.810 33 A HN 0.814 nan 8.150 nan 0.000 0.445 34 E N -0.331 119.866 120.200 -0.005 0.000 2.072 34 E HA -0.104 4.245 4.350 -0.002 0.000 0.191 34 E C 2.290 178.855 176.600 -0.059 0.000 0.985 34 E CA 1.264 57.678 56.400 0.024 0.000 0.801 34 E CB -0.373 29.306 29.700 -0.035 0.000 0.750 34 E HN 0.546 nan 8.360 nan 0.000 0.452 35 S N -0.231 115.427 115.700 -0.070 0.000 2.355 35 S HA -0.192 4.276 4.470 -0.002 0.000 0.222 35 S C 1.873 176.422 174.600 -0.086 0.000 1.031 35 S CA 0.930 59.083 58.200 -0.079 0.000 0.993 35 S CB -0.091 63.071 63.200 -0.063 0.000 0.859 35 S HN 0.106 nan 8.310 nan 0.000 0.453 36 Q N 0.850 120.609 119.800 -0.068 0.000 2.045 36 Q HA -0.118 4.221 4.340 -0.002 0.000 0.206 36 Q C 2.246 178.212 176.000 -0.056 0.000 0.991 36 Q CA 1.789 57.559 55.803 -0.056 0.000 0.851 36 Q CB -0.829 27.876 28.738 -0.055 0.000 0.911 36 Q HN 0.636 nan 8.270 nan 0.000 0.418 37 I N 0.278 120.779 120.570 -0.116 0.000 2.163 37 I HA -0.306 3.863 4.170 -0.002 0.000 0.243 37 I C 2.271 178.358 176.117 -0.050 0.000 1.085 37 I CA 0.749 61.969 61.300 -0.132 0.000 1.347 37 I CB -0.351 37.416 38.000 -0.389 0.000 1.044 37 I HN 0.165 nan 8.210 nan 0.000 0.408 38 L N 0.895 122.066 121.223 -0.087 0.000 1.989 38 L HA -0.247 4.091 4.340 -0.002 0.000 0.211 38 L C 2.405 179.203 176.870 -0.120 0.000 1.071 38 L CA 1.940 56.713 54.840 -0.112 0.000 0.749 38 L CB -0.759 41.238 42.059 -0.103 0.000 0.890 38 L HN 0.127 nan 8.230 nan 0.000 0.431 39 K N -1.527 118.772 120.400 -0.169 0.000 2.009 39 K HA -0.281 4.038 4.320 -0.002 0.000 0.210 39 K C 2.163 178.785 176.600 0.037 0.000 1.049 39 K CA 1.738 57.890 56.287 -0.226 0.000 0.929 39 K CB -0.591 31.802 32.500 -0.178 0.000 0.714 39 K HN 0.504 nan 8.250 nan 0.000 0.440 40 H N 1.462 120.532 119.070 -0.000 0.000 2.265 40 H HA -0.123 4.431 4.556 -0.002 0.000 0.295 40 H C 1.876 177.247 175.328 0.071 0.000 1.084 40 H CA 1.966 58.039 56.048 0.042 0.000 1.261 40 H CB -0.481 29.277 29.762 -0.007 0.000 1.360 40 H HN 0.052 nan 8.280 nan 0.000 0.487 41 L N -0.272 120.851 121.223 -0.165 0.000 2.021 41 L HA -0.265 4.074 4.340 -0.002 0.000 0.215 41 L C 2.836 179.719 176.870 0.021 0.000 1.074 41 L CA 1.718 56.500 54.840 -0.098 0.000 0.760 41 L CB -0.708 41.418 42.059 0.112 0.000 0.889 41 L HN 0.330 nan 8.230 nan 0.000 0.433 42 L N -0.544 120.735 121.223 0.093 0.000 2.046 42 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 42 L C 2.698 179.713 176.870 0.241 0.000 1.077 42 L CA 1.420 56.380 54.840 0.199 0.000 0.747 42 L CB -0.427 41.749 42.059 0.195 0.000 0.896 42 L HN 0.239 nan 8.230 nan 0.000 0.432 43 K N -0.362 120.169 120.400 0.218 0.000 2.057 43 K HA -0.123 4.195 4.320 -0.002 0.000 0.206 43 K C 1.900 178.607 176.600 0.179 0.000 1.050 43 K CA 1.217 57.655 56.287 0.252 0.000 0.935 43 K CB -0.213 32.424 32.500 0.229 0.000 0.715 43 K HN 0.244 nan 8.250 nan 0.000 0.439 44 N N 1.253 119.962 118.700 0.014 0.000 2.120 44 N HA -0.124 4.614 4.740 -0.002 0.000 0.188 44 N C 1.858 177.327 175.510 -0.069 0.000 1.024 44 N CA 1.104 54.129 53.050 -0.042 0.000 0.852 44 N CB -0.329 38.094 38.487 -0.107 0.000 1.003 44 N HN 0.090 nan 8.380 nan 0.000 0.424 45 L N -0.373 120.858 121.223 0.014 0.000 1.994 45 L HA -0.145 4.193 4.340 -0.002 0.000 0.208 45 L C 2.180 179.117 176.870 0.112 0.000 1.071 45 L CA 1.035 55.907 54.840 0.054 0.000 0.745 45 L CB -0.639 41.550 42.059 0.216 0.000 0.892 45 L HN 0.052 nan 8.230 nan 0.000 0.431 46 F N 1.399 121.384 119.950 0.058 0.000 2.043 46 F HA -0.350 4.175 4.527 -0.003 0.000 0.297 46 F C 2.666 178.436 175.800 -0.050 0.000 1.118 46 F CA 2.273 60.297 58.000 0.040 0.000 1.202 46 F CB -0.464 38.559 39.000 0.038 0.000 0.965 46 F HN -0.045 nan 8.300 nan 0.000 0.482 47 K N 0.400 120.549 120.400 -0.419 0.000 2.044 47 K HA -0.235 4.083 4.320 -0.002 0.000 0.210 47 K C 2.228 178.489 176.600 -0.565 0.000 1.049 47 K CA 2.475 58.428 56.287 -0.556 0.000 0.927 47 K CB -0.559 31.738 32.500 -0.337 0.000 0.713 47 K HN 0.484 nan 8.250 nan 0.000 0.443 48 I N -0.089 120.153 120.570 -0.546 0.000 2.202 48 I HA -0.238 3.930 4.170 -0.002 0.000 0.242 48 I C 1.771 177.486 176.117 -0.670 0.000 1.091 48 I CA 1.243 62.113 61.300 -0.717 0.000 1.368 48 I CB -0.085 37.365 38.000 -0.917 0.000 1.058 48 I HN 0.132 nan 8.210 nan 0.000 0.410 49 F N -0.982 118.840 119.950 -0.214 0.000 2.530 49 F HA -0.010 4.516 4.527 -0.002 0.000 0.292 49 F C 2.267 177.946 175.800 -0.201 0.000 1.109 49 F CA 0.388 58.298 58.000 -0.149 0.000 1.450 49 F CB -0.726 38.264 39.000 -0.017 0.000 1.114 49 F HN 0.116 nan 8.300 nan 0.000 0.560 50 C N -1.202 118.001 119.300 -0.162 0.000 2.535 50 C HA 0.196 4.654 4.460 -0.002 0.000 0.310 50 C C 2.462 177.247 174.990 -0.342 0.000 1.344 50 C CA -0.008 58.873 59.018 -0.229 0.000 1.831 50 C CB -0.535 27.072 27.740 -0.222 0.000 2.284 50 C HN 0.263 nan 8.230 nan 0.000 0.523 51 L N 0.625 121.538 121.223 -0.517 0.000 2.189 51 L HA 0.197 4.535 4.340 -0.002 0.000 0.199 51 L C 0.960 177.644 176.870 -0.309 0.000 1.074 51 L CA 1.792 56.383 54.840 -0.414 0.000 0.783 51 L CB -0.910 40.855 42.059 -0.491 0.000 0.955 51 L HN 0.275 nan 8.230 nan 0.000 0.460 52 D N -0.923 119.261 120.400 -0.360 0.000 2.414 52 D HA 0.244 4.883 4.640 -0.002 0.000 0.251 52 D C 0.802 176.950 176.300 -0.254 0.000 1.252 52 D CA 0.259 54.072 54.000 -0.313 0.000 0.999 52 D CB 0.459 41.014 40.800 -0.408 0.000 1.093 52 D HN 0.127 nan 8.370 nan 0.000 0.515 53 G N -0.518 108.153 108.800 -0.214 0.000 3.949 53 G HA2 0.324 4.282 3.960 -0.002 0.000 0.295 53 G HA3 0.324 4.282 3.960 -0.002 0.000 0.295 53 G C -0.228 174.533 174.900 -0.231 0.000 1.286 53 G CA -0.311 44.695 45.100 -0.157 0.000 1.171 53 G HN 0.178 nan 8.290 nan 0.000 0.586 54 V N 1.214 120.905 119.914 -0.372 0.000 2.339 54 V HA 0.443 4.562 4.120 -0.002 0.000 0.261 54 V C 0.111 176.128 176.094 -0.129 0.000 1.058 54 V CA -0.123 61.835 62.300 -0.571 0.000 0.897 54 V CB 0.150 31.566 31.823 -0.677 0.000 1.052 54 V HN 0.298 nan 8.190 nan 0.000 0.480 55 K N 2.684 122.905 120.400 -0.299 0.000 2.579 55 K HA 0.830 5.149 4.320 -0.002 0.000 0.284 55 K C -0.113 175.999 176.600 -0.814 0.000 0.990 55 K CA -0.523 55.285 56.287 -0.798 0.000 0.880 55 K CB 2.972 35.242 32.500 -0.384 0.000 1.488 55 K HN 0.750 nan 8.250 nan 0.000 0.425 56 G N 0.298 108.436 108.800 -1.105 0.000 2.344 56 G HA2 0.025 3.983 3.960 -0.002 0.000 0.282 56 G HA3 0.025 3.983 3.960 -0.002 0.000 0.282 56 G C -0.877 173.946 174.900 -0.127 0.000 1.281 56 G CA -0.457 44.452 45.100 -0.320 0.000 0.877 56 G HN 0.483 nan 8.290 nan 0.000 0.494 57 D N -0.935 119.538 120.400 0.121 0.000 2.202 57 D HA 0.142 4.781 4.640 -0.002 0.000 0.214 57 D C 0.617 177.052 176.300 0.225 0.000 0.967 57 D CA 0.918 54.993 54.000 0.124 0.000 0.871 57 D CB 0.429 41.275 40.800 0.076 0.000 1.020 57 D HN 0.196 nan 8.370 nan 0.000 0.474 58 L N 1.031 122.416 121.223 0.269 0.000 2.362 58 L HA 0.482 4.820 4.340 -0.002 0.000 0.275 58 L C -1.341 175.590 176.870 0.101 0.000 0.998 58 L CA -0.743 54.198 54.840 0.168 0.000 0.820 58 L CB 1.859 43.965 42.059 0.078 0.000 1.270 58 L HN -0.108 nan 8.230 nan 0.000 0.415 59 L N 5.780 126.914 121.223 -0.148 0.000 2.362 59 L HA 0.682 5.021 4.340 -0.002 0.000 0.275 59 L C -1.343 175.374 176.870 -0.255 0.000 0.998 59 L CA -0.466 54.102 54.840 -0.453 0.000 0.820 59 L CB 1.607 43.019 42.059 -1.079 0.000 1.270 59 L HN 0.649 nan 8.230 nan 0.000 0.415 60 I N 3.773 124.228 120.570 -0.192 0.000 2.354 60 I HA 0.280 4.449 4.170 -0.002 0.000 0.292 60 I C -0.659 175.363 176.117 -0.158 0.000 0.989 60 I CA -0.397 60.819 61.300 -0.140 0.000 1.188 60 I CB 1.528 39.478 38.000 -0.083 0.000 1.342 60 I HN 0.555 nan 8.210 nan 0.000 0.457 61 D N 7.409 127.710 120.400 -0.165 0.000 2.316 61 D HA 0.285 4.923 4.640 -0.002 0.000 0.245 61 D C -0.526 175.693 176.300 -0.135 0.000 1.171 61 D CA -0.237 53.663 54.000 -0.167 0.000 0.856 61 D CB 0.804 41.482 40.800 -0.203 0.000 1.090 61 D HN 0.157 nan 8.370 nan 0.000 0.476 62 I N 3.526 124.022 120.570 -0.123 0.000 2.315 62 I HA 0.334 4.502 4.170 -0.002 0.000 0.291 62 I C 1.369 177.407 176.117 -0.131 0.000 1.006 62 I CA -0.336 60.897 61.300 -0.112 0.000 1.265 62 I CB 0.520 38.463 38.000 -0.095 0.000 1.387 62 I HN 0.778 nan 8.210 nan 0.000 0.475 63 G N 4.406 113.123 108.800 -0.138 0.000 2.248 63 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.263 63 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.263 63 G C 0.876 175.665 174.900 -0.185 0.000 1.082 63 G CA 0.389 45.384 45.100 -0.175 0.000 0.863 63 G HN 0.583 nan 8.290 nan 0.000 0.495 64 S N -0.513 115.087 115.700 -0.167 0.000 2.382 64 S HA 0.274 4.742 4.470 -0.002 0.000 0.228 64 S C 2.395 176.905 174.600 -0.150 0.000 1.027 64 S CA 1.758 59.856 58.200 -0.171 0.000 0.991 64 S CB -0.415 62.691 63.200 -0.157 0.000 0.823 64 S HN 2.441 nan 8.310 nan 0.000 0.469 65 G N 1.370 110.073 108.800 -0.161 0.000 2.539 65 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.256 65 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.256 65 G C -2.543 172.348 174.900 -0.015 0.000 1.233 65 G CA 0.017 45.026 45.100 -0.152 0.000 0.936 65 G HN 0.338 nan 8.290 nan 0.000 0.571 66 P HA 0.222 nan 4.420 nan 0.000 0.262 66 P C 0.619 178.026 177.300 0.178 0.000 1.304 66 P CA 1.365 64.575 63.100 0.185 0.000 0.859 66 P CB 0.291 32.166 31.700 0.291 0.000 1.310 67 T N -1.577 113.014 114.554 0.061 0.000 2.895 67 T HA 0.550 4.899 4.350 -0.002 0.000 0.283 67 T C 0.720 175.119 174.700 -0.502 0.000 1.014 67 T CA -0.658 61.389 62.100 -0.088 0.000 1.037 67 T CB 1.103 69.924 68.868 -0.078 0.000 1.006 67 T HN -0.074 nan 8.240 nan 0.000 0.468 68 I N -0.518 119.412 120.570 -1.067 0.000 4.327 68 I HA 0.255 4.423 4.170 -0.002 0.000 0.331 68 I C 1.658 177.114 176.117 -1.101 0.000 1.348 68 I CA -0.531 60.123 61.300 -1.077 0.000 1.152 68 I CB -0.842 36.413 38.000 -1.243 0.000 1.151 68 I HN 0.758 nan 8.210 nan 0.000 0.410 69 Y N 2.706 122.252 120.300 -1.258 0.000 2.181 69 Y HA -0.271 4.277 4.550 -0.003 0.000 0.284 69 Y C 2.237 177.909 175.900 -0.381 0.000 1.179 69 Y CA 1.869 59.522 58.100 -0.745 0.000 1.179 69 Y CB -1.205 36.950 38.460 -0.508 0.000 0.973 69 Y HN 0.440 nan 8.280 nan 0.000 0.519 70 Q N 1.347 120.377 119.800 -1.283 0.000 2.482 70 Q HA 0.020 4.359 4.340 -0.002 0.000 0.209 70 Q C 1.088 176.830 176.000 -0.430 0.000 0.961 70 Q CA 1.048 56.363 55.803 -0.814 0.000 0.945 70 Q CB -0.331 27.858 28.738 -0.916 0.000 1.012 70 Q HN 0.757 nan 8.270 nan 0.000 0.515 71 L N -0.369 120.592 121.223 -0.436 0.000 2.731 71 L HA 0.185 4.524 4.340 -0.002 0.000 0.240 71 L C 1.936 178.668 176.870 -0.230 0.000 1.120 71 L CA -0.141 54.501 54.840 -0.331 0.000 0.913 71 L CB 0.018 41.879 42.059 -0.329 0.000 1.213 71 L HN 0.027 nan 8.230 nan 0.000 0.515 72 L N -0.367 120.746 121.223 -0.184 0.000 1.994 72 L HA -0.169 4.169 4.340 -0.002 0.000 0.208 72 L C 2.591 179.462 176.870 0.001 0.000 1.071 72 L CA 1.493 56.288 54.840 -0.074 0.000 0.745 72 L CB -0.447 41.587 42.059 -0.041 0.000 0.892 72 L HN 0.201 nan 8.230 nan 0.000 0.431 73 S N -0.249 115.489 115.700 0.064 0.000 2.387 73 S HA -0.067 4.401 4.470 -0.002 0.000 0.226 73 S C 2.195 176.804 174.600 0.015 0.000 1.026 73 S CA 0.883 59.169 58.200 0.143 0.000 0.972 73 S CB -0.286 63.109 63.200 0.324 0.000 0.814 73 S HN 0.458 nan 8.310 nan 0.000 0.477 74 A N 1.399 124.063 122.820 -0.260 0.000 1.948 74 A HA -0.218 4.100 4.320 -0.002 0.000 0.220 74 A C 2.519 179.985 177.584 -0.198 0.000 1.177 74 A CA 1.804 53.438 52.037 -0.672 0.000 0.636 74 A CB -1.546 16.904 19.000 -0.916 0.000 0.815 74 A HN 0.825 nan 8.150 nan 0.000 0.449 75 C N -1.047 118.179 119.300 -0.123 0.000 2.419 75 C HA 0.010 4.468 4.460 -0.002 0.000 0.283 75 C C 1.994 176.979 174.990 -0.008 0.000 1.373 75 C CA 0.961 59.954 59.018 -0.041 0.000 1.781 75 C CB -1.051 26.669 27.740 -0.032 0.000 1.886 75 C HN 0.555 nan 8.230 nan 0.000 0.520 76 E N 1.392 121.589 120.200 -0.004 0.000 2.274 76 E HA -0.038 4.311 4.350 -0.002 0.000 0.194 76 E C 2.170 178.750 176.600 -0.033 0.000 0.996 76 E CA 1.246 57.648 56.400 0.004 0.000 0.840 76 E CB -0.213 29.512 29.700 0.042 0.000 0.772 76 E HN 0.774 nan 8.360 nan 0.000 0.491 77 S N -0.835 114.831 115.700 -0.057 0.000 2.549 77 S HA 0.219 4.688 4.470 -0.002 0.000 0.225 77 S C 0.008 174.313 174.600 -0.491 0.000 1.039 77 S CA -0.322 57.751 58.200 -0.213 0.000 0.942 77 S CB 0.521 63.636 63.200 -0.143 0.000 0.881 77 S HN 0.019 nan 8.310 nan 0.000 0.503 78 F N 2.052 121.931 119.950 -0.118 0.000 2.477 78 F HA 0.465 4.990 4.527 -0.003 0.000 0.335 78 F C 1.051 176.809 175.800 -0.069 0.000 1.130 78 F CA -1.056 56.889 58.000 -0.093 0.000 0.948 78 F CB 1.296 40.214 39.000 -0.138 0.000 1.154 78 F HN -0.312 nan 8.300 nan 0.000 0.439 79 K N 1.595 122.035 120.400 0.066 0.000 2.020 79 K HA -0.127 4.192 4.320 -0.002 0.000 0.212 79 K C -0.005 176.629 176.600 0.056 0.000 1.050 79 K CA 1.479 57.792 56.287 0.042 0.000 0.929 79 K CB -0.027 32.489 32.500 0.027 0.000 0.714 79 K HN 0.661 nan 8.250 nan 0.000 0.443 80 E N 0.078 120.328 120.200 0.083 0.000 2.210 80 E HA 0.419 4.767 4.350 -0.002 0.000 0.266 80 E C -0.661 175.951 176.600 0.020 0.000 0.883 80 E CA -0.365 56.062 56.400 0.045 0.000 0.761 80 E CB 2.046 31.767 29.700 0.036 0.000 1.156 80 E HN 0.016 nan 8.360 nan 0.000 0.412 81 I N 2.428 122.986 120.570 -0.021 0.000 2.509 81 I HA 0.320 4.489 4.170 -0.002 0.000 0.293 81 I C -0.687 175.390 176.117 -0.067 0.000 1.020 81 I CA -1.059 60.195 61.300 -0.077 0.000 1.088 81 I CB 1.990 39.923 38.000 -0.110 0.000 1.267 81 I HN 0.181 nan 8.210 nan 0.000 0.430 82 V N 6.455 126.318 119.914 -0.086 0.000 2.459 82 V HA 0.442 4.561 4.120 -0.002 0.000 0.295 82 V C -0.161 175.877 176.094 -0.094 0.000 1.029 82 V CA -0.741 61.517 62.300 -0.071 0.000 0.874 82 V CB 1.875 33.664 31.823 -0.056 0.000 0.985 82 V HN 0.505 nan 8.190 nan 0.000 0.438 83 V N 2.117 121.982 119.914 -0.081 0.000 2.513 83 V HA 1.027 5.146 4.120 -0.002 0.000 0.299 83 V C -0.139 175.908 176.094 -0.078 0.000 1.035 83 V CA -0.180 62.063 62.300 -0.096 0.000 0.889 83 V CB 1.618 33.383 31.823 -0.096 0.000 0.988 83 V HN 1.023 nan 8.190 nan 0.000 0.440 84 T N 0.292 114.792 114.554 -0.090 0.000 2.894 84 T HA 0.795 5.144 4.350 -0.002 0.000 0.309 84 T C -1.228 173.417 174.700 -0.091 0.000 1.208 84 T CA -0.328 61.725 62.100 -0.077 0.000 1.016 84 T CB 2.102 70.930 68.868 -0.067 0.000 1.192 84 T HN 1.047 nan 8.240 nan 0.000 0.491 85 D N -1.078 119.275 120.400 -0.079 0.000 2.694 85 D HA 0.327 4.966 4.640 -0.002 0.000 0.260 85 D C -0.608 175.664 176.300 -0.047 0.000 1.250 85 D CA -0.555 53.390 54.000 -0.092 0.000 0.763 85 D CB 1.255 41.977 40.800 -0.129 0.000 1.311 85 D HN 0.545 nan 8.370 nan 0.000 0.420 86 Y N 1.115 121.314 120.300 -0.167 0.000 2.347 86 Y HA 0.258 4.806 4.550 -0.002 0.000 0.294 86 Y C 0.843 176.695 175.900 -0.081 0.000 1.117 86 Y CA 0.922 58.952 58.100 -0.117 0.000 1.184 86 Y CB 0.314 38.693 38.460 -0.135 0.000 1.047 86 Y HN 0.229 nan 8.280 nan 0.000 0.546 87 S N 0.964 116.620 115.700 -0.074 0.000 2.422 87 S HA 0.073 4.542 4.470 -0.002 0.000 0.283 87 S C 0.342 174.895 174.600 -0.079 0.000 1.163 87 S CA -0.367 57.790 58.200 -0.072 0.000 1.054 87 S CB 0.344 63.534 63.200 -0.017 0.000 0.967 87 S HN 0.440 nan 8.310 nan 0.000 0.499 88 D N 3.020 123.367 120.400 -0.089 0.000 2.178 88 D HA -0.159 4.480 4.640 -0.002 0.000 0.201 88 D C 2.146 178.447 176.300 0.001 0.000 0.980 88 D CA 1.032 55.000 54.000 -0.053 0.000 0.842 88 D CB 0.012 40.776 40.800 -0.059 0.000 0.948 88 D HN 0.758 nan 8.370 nan 0.000 0.472 89 Q N 0.851 120.670 119.800 0.032 0.000 2.297 89 Q HA -0.099 4.239 4.340 -0.002 0.000 0.204 89 Q C 0.965 177.024 176.000 0.100 0.000 0.962 89 Q CA 1.019 56.867 55.803 0.074 0.000 0.879 89 Q CB -0.177 28.622 28.738 0.102 0.000 0.947 89 Q HN 0.213 nan 8.270 nan 0.000 0.462 90 N N 1.013 119.758 118.700 0.074 0.000 2.250 90 N HA 0.054 4.793 4.740 -0.002 0.000 0.181 90 N C 1.961 177.501 175.510 0.049 0.000 1.017 90 N CA 0.758 53.850 53.050 0.070 0.000 0.866 90 N CB -0.168 38.298 38.487 -0.036 0.000 0.985 90 N HN 0.241 nan 8.380 nan 0.000 0.429 91 L N 0.772 122.005 121.223 0.015 0.000 2.217 91 L HA -0.083 4.256 4.340 -0.002 0.000 0.211 91 L C 2.443 179.342 176.870 0.049 0.000 1.107 91 L CA 0.780 55.629 54.840 0.015 0.000 0.783 91 L CB -0.246 41.804 42.059 -0.014 0.000 0.919 91 L HN 0.251 nan 8.230 nan 0.000 0.442 92 Q N 0.287 120.122 119.800 0.059 0.000 2.046 92 Q HA -0.266 4.072 4.340 -0.002 0.000 0.200 92 Q C 2.084 178.152 176.000 0.114 0.000 0.975 92 Q CA 1.751 57.600 55.803 0.077 0.000 0.836 92 Q CB 0.145 28.925 28.738 0.071 0.000 0.896 92 Q HN 0.288 nan 8.270 nan 0.000 0.428 93 E N 0.624 120.905 120.200 0.136 0.000 2.085 93 E HA -0.189 4.159 4.350 -0.002 0.000 0.194 93 E C 1.866 178.601 176.600 0.225 0.000 0.994 93 E CA 1.026 57.536 56.400 0.184 0.000 0.801 93 E CB -0.420 29.398 29.700 0.197 0.000 0.743 93 E HN 0.436 nan 8.360 nan 0.000 0.453 94 L N 0.198 121.529 121.223 0.181 0.000 2.042 94 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 94 L C 2.233 179.244 176.870 0.236 0.000 1.076 94 L CA 1.756 56.709 54.840 0.188 0.000 0.749 94 L CB -0.163 41.947 42.059 0.084 0.000 0.893 94 L HN 0.241 nan 8.230 nan 0.000 0.432 95 E N -0.544 119.756 120.200 0.167 0.000 2.152 95 E HA -0.212 4.136 4.350 -0.002 0.000 0.192 95 E C 2.103 178.793 176.600 0.150 0.000 0.983 95 E CA 0.751 57.235 56.400 0.139 0.000 0.818 95 E CB 0.201 29.952 29.700 0.085 0.000 0.758 95 E HN 0.422 nan 8.360 nan 0.000 0.467 96 K N -0.212 120.294 120.400 0.176 0.000 2.020 96 K HA -0.220 4.099 4.320 -0.002 0.000 0.212 96 K C 1.827 178.543 176.600 0.194 0.000 1.050 96 K CA 1.663 58.050 56.287 0.167 0.000 0.929 96 K CB -0.351 32.261 32.500 0.187 0.000 0.714 96 K HN 0.252 nan 8.250 nan 0.000 0.443 97 W N 1.613 123.000 121.300 0.145 0.000 2.363 97 W HA -0.159 4.500 4.660 -0.002 0.000 0.296 97 W C 1.657 178.241 176.519 0.107 0.000 1.212 97 W CA 0.993 58.441 57.345 0.172 0.000 1.260 97 W CB -0.053 29.574 29.460 0.279 0.000 1.131 97 W HN -0.026 nan 8.180 nan 0.000 0.530 98 L N 0.785 122.146 121.223 0.229 0.000 2.056 98 L HA -0.179 4.159 4.340 -0.002 0.000 0.207 98 L C 1.970 178.773 176.870 -0.112 0.000 1.078 98 L CA 1.763 56.636 54.840 0.054 0.000 0.749 98 L CB -0.948 41.199 42.059 0.147 0.000 0.901 98 L HN 0.028 nan 8.230 nan 0.000 0.433 99 K N -0.121 120.248 120.400 -0.052 0.000 2.525 99 K HA 0.080 4.398 4.320 -0.002 0.000 0.192 99 K C 0.880 177.411 176.600 -0.115 0.000 1.029 99 K CA 0.532 56.781 56.287 -0.063 0.000 1.029 99 K CB 0.013 32.506 32.500 -0.011 0.000 0.814 99 K HN 0.329 nan 8.250 nan 0.000 0.503 100 A N 0.825 123.514 122.820 -0.218 0.000 2.745 100 A HA -0.218 4.101 4.320 -0.002 0.000 0.296 100 A C 0.454 177.974 177.584 -0.107 0.000 1.500 100 A CA 0.562 52.452 52.037 -0.246 0.000 0.766 100 A CB -2.160 16.696 19.000 -0.240 0.000 1.030 100 A HN 0.433 nan 8.150 nan 0.000 0.489 101 A N -0.259 122.535 122.820 -0.043 0.000 2.462 101 A HA 0.540 4.859 4.320 -0.002 0.000 0.243 101 A C -0.208 177.385 177.584 0.014 0.000 1.076 101 A CA -0.438 51.601 52.037 0.004 0.000 0.773 101 A CB -0.047 18.979 19.000 0.042 0.000 1.010 101 A HN 0.379 nan 8.150 nan 0.000 0.493 102 P HA -0.133 nan 4.420 nan 0.000 0.218 102 P C 1.221 178.540 177.300 0.032 0.000 1.148 102 P CA 1.960 65.068 63.100 0.014 0.000 0.822 102 P CB 0.226 31.931 31.700 0.008 0.000 0.784 103 A N -1.021 121.829 122.820 0.049 0.000 2.218 103 A HA 0.412 4.730 4.320 -0.002 0.000 0.209 103 A C 1.246 178.897 177.584 0.112 0.000 1.168 103 A CA 0.266 52.342 52.037 0.065 0.000 0.804 103 A CB -0.989 18.050 19.000 0.064 0.000 0.834 103 A HN 0.233 nan 8.150 nan 0.000 0.482 104 A N -0.535 122.372 122.820 0.145 0.000 2.536 104 A HA 0.365 4.683 4.320 -0.002 0.000 0.234 104 A C 0.081 177.845 177.584 0.299 0.000 1.076 104 A CA -0.281 51.914 52.037 0.264 0.000 0.769 104 A CB -0.332 18.851 19.000 0.306 0.000 1.020 104 A HN 0.604 nan 8.150 nan 0.000 0.508 105 F N 0.572 120.653 119.950 0.219 0.000 2.563 105 F HA 0.217 4.743 4.527 -0.002 0.000 0.363 105 F C 0.618 176.432 175.800 0.023 0.000 1.123 105 F CA 0.317 58.324 58.000 0.012 0.000 1.307 105 F CB 0.481 39.371 39.000 -0.183 0.000 1.115 105 F HN 0.639 nan 8.300 nan 0.000 0.592 106 D N 5.349 125.275 120.400 -0.789 0.000 2.393 106 D HA 0.059 4.698 4.640 -0.002 0.000 0.232 106 D C -0.173 175.852 176.300 -0.458 0.000 1.192 106 D CA -0.051 53.698 54.000 -0.417 0.000 0.882 106 D CB -0.065 40.534 40.800 -0.335 0.000 1.038 106 D HN 0.550 nan 8.370 nan 0.000 0.499 107 W N 2.816 124.184 121.300 0.113 0.000 3.290 107 W HA 0.100 4.759 4.660 -0.003 0.000 0.287 107 W C 2.271 178.872 176.519 0.136 0.000 1.288 107 W CA -0.467 56.971 57.345 0.156 0.000 1.725 107 W CB 0.233 29.734 29.460 0.068 0.000 1.103 107 W HN 0.339 nan 8.180 nan 0.000 0.670 108 S N 1.913 117.775 115.700 0.269 0.000 2.401 108 S HA -0.252 4.217 4.470 -0.002 0.000 0.236 108 S C -0.224 174.483 174.600 0.179 0.000 1.058 108 S CA 2.197 60.514 58.200 0.196 0.000 1.151 108 S CB -1.468 61.792 63.200 0.100 0.000 1.049 108 S HN 0.161 nan 8.310 nan 0.000 0.432 109 P HA -0.007 nan 4.420 nan 0.000 0.217 109 P C 1.542 178.963 177.300 0.202 0.000 1.150 109 P CA 0.954 64.137 63.100 0.137 0.000 0.832 109 P CB -0.232 31.518 31.700 0.082 0.000 0.787 110 V N 0.344 120.415 119.914 0.262 0.000 2.295 110 V HA -0.193 3.925 4.120 -0.002 0.000 0.246 110 V C 2.846 179.105 176.094 0.274 0.000 1.049 110 V CA 1.743 64.224 62.300 0.302 0.000 1.024 110 V CB -1.200 30.927 31.823 0.507 0.000 0.648 110 V HN -0.055 nan 8.190 nan 0.000 0.447 111 V N -0.228 119.844 119.914 0.263 0.000 2.343 111 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 111 V C 2.594 178.789 176.094 0.169 0.000 1.051 111 V CA 2.620 65.043 62.300 0.205 0.000 1.036 111 V CB -0.873 31.088 31.823 0.231 0.000 0.654 111 V HN 0.626 nan 8.190 nan 0.000 0.451 112 T N -1.053 113.600 114.554 0.166 0.000 2.720 112 T HA -0.272 4.077 4.350 -0.002 0.000 0.268 112 T C 1.727 176.499 174.700 0.121 0.000 1.037 112 T CA 2.165 64.337 62.100 0.121 0.000 1.144 112 T CB -0.415 68.521 68.868 0.113 0.000 0.864 112 T HN 0.600 nan 8.240 nan 0.000 0.444 113 Y N 1.367 121.693 120.300 0.044 0.000 2.207 113 Y HA -0.169 4.380 4.550 -0.003 0.000 0.287 113 Y C 2.249 178.137 175.900 -0.020 0.000 1.156 113 Y CA 0.902 59.012 58.100 0.017 0.000 1.182 113 Y CB -0.247 38.239 38.460 0.044 0.000 0.979 113 Y HN -0.012 nan 8.280 nan 0.000 0.521 114 V N -1.547 118.472 119.914 0.176 0.000 2.407 114 V HA -0.297 3.822 4.120 -0.002 0.000 0.245 114 V C 2.449 178.521 176.094 -0.037 0.000 1.041 114 V CA 1.618 63.961 62.300 0.072 0.000 1.040 114 V CB -0.846 31.055 31.823 0.130 0.000 0.671 114 V HN 0.576 nan 8.190 nan 0.000 0.455 115 C N 0.369 119.669 119.300 0.000 0.000 2.413 115 C HA -0.158 4.300 4.460 -0.002 0.000 0.277 115 C C 2.489 177.422 174.990 -0.095 0.000 1.265 115 C CA 0.888 59.891 59.018 -0.025 0.000 1.752 115 C CB -1.043 26.703 27.740 0.011 0.000 1.998 115 C HN 0.597 nan 8.230 nan 0.000 0.489 116 D N 0.901 121.219 120.400 -0.138 0.000 2.097 116 D HA -0.063 4.575 4.640 -0.002 0.000 0.197 116 D C 2.068 178.181 176.300 -0.311 0.000 0.984 116 D CA 1.013 54.893 54.000 -0.200 0.000 0.826 116 D CB -0.486 40.186 40.800 -0.214 0.000 0.973 116 D HN 0.425 nan 8.370 nan 0.000 0.460 117 L N 0.725 121.668 121.223 -0.467 0.000 2.131 117 L HA -0.109 4.229 4.340 -0.002 0.000 0.210 117 L C 1.665 178.024 176.870 -0.851 0.000 1.092 117 L CA 1.047 55.425 54.840 -0.770 0.000 0.759 117 L CB -0.316 41.149 42.059 -0.989 0.000 0.903 117 L HN 0.004 nan 8.230 nan 0.000 0.435 118 E N -0.034 119.896 120.200 -0.449 0.000 2.445 118 E HA 0.077 4.426 4.350 -0.002 0.000 0.189 118 E C 1.128 177.699 176.600 -0.048 0.000 1.069 118 E CA 0.448 56.767 56.400 -0.136 0.000 0.871 118 E CB 0.168 29.878 29.700 0.016 0.000 0.991 118 E HN 0.525 nan 8.360 nan 0.000 0.481 119 G N 2.095 110.832 108.800 -0.103 0.000 2.132 119 G HA2 -0.357 3.601 3.960 -0.002 0.000 0.234 119 G HA3 -0.357 3.601 3.960 -0.002 0.000 0.234 119 G C 0.250 175.126 174.900 -0.040 0.000 0.989 119 G CA 0.060 45.129 45.100 -0.051 0.000 0.676 119 G HN 0.485 nan 8.290 nan 0.000 0.522 120 N N -1.221 117.447 118.700 -0.052 0.000 2.693 120 N HA -0.234 4.504 4.740 -0.002 0.000 0.249 120 N C 1.819 177.322 175.510 -0.012 0.000 1.119 120 N CA 0.911 53.942 53.050 -0.031 0.000 0.717 120 N CB -0.207 38.261 38.487 -0.033 0.000 1.071 120 N HN 0.573 nan 8.380 nan 0.000 0.555 121 R N -0.278 120.220 120.500 -0.004 0.000 2.139 121 R HA -0.096 4.242 4.340 -0.002 0.000 0.243 121 R C 1.168 177.473 176.300 0.009 0.000 1.145 121 R CA 1.923 58.027 56.100 0.006 0.000 0.976 121 R CB -0.185 30.124 30.300 0.016 0.000 0.866 121 R HN 0.415 nan 8.270 nan 0.000 0.449 122 V N -2.811 117.110 119.914 0.011 0.000 3.156 122 V HA 0.562 4.680 4.120 -0.002 0.000 0.310 122 V C -1.140 174.966 176.094 0.020 0.000 1.234 122 V CA -1.233 61.077 62.300 0.017 0.000 1.065 122 V CB 2.597 34.435 31.823 0.025 0.000 1.088 122 V HN -0.136 nan 8.190 nan 0.000 0.451 123 K N 0.428 120.844 120.400 0.027 0.000 2.259 123 K HA 0.704 5.022 4.320 -0.002 0.000 0.249 123 K C 1.130 177.761 176.600 0.051 0.000 0.942 123 K CA 0.038 56.345 56.287 0.034 0.000 0.816 123 K CB 1.593 34.109 32.500 0.028 0.000 1.155 123 K HN 1.069 nan 8.250 nan 0.000 0.428 124 G N 2.977 111.817 108.800 0.067 0.000 2.863 124 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.248 124 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.248 124 G C -1.132 173.825 174.900 0.096 0.000 1.155 124 G CA 1.344 46.503 45.100 0.098 0.000 0.752 124 G HN 0.581 nan 8.290 nan 0.000 0.666 125 P HA -0.163 nan 4.420 nan 0.000 0.219 125 P C 1.682 179.008 177.300 0.042 0.000 1.158 125 P CA 1.993 65.122 63.100 0.048 0.000 0.895 125 P CB -0.131 31.587 31.700 0.030 0.000 0.792 126 E N -0.795 119.429 120.200 0.040 0.000 2.072 126 E HA -0.232 4.116 4.350 -0.002 0.000 0.191 126 E C 2.009 178.638 176.600 0.049 0.000 0.985 126 E CA 1.086 57.507 56.400 0.035 0.000 0.801 126 E CB -0.135 29.582 29.700 0.028 0.000 0.750 126 E HN -0.062 nan 8.360 nan 0.000 0.452 127 K N 1.348 121.787 120.400 0.066 0.000 2.002 127 K HA -0.171 4.147 4.320 -0.002 0.000 0.209 127 K C 1.768 178.443 176.600 0.124 0.000 1.048 127 K CA 1.913 58.251 56.287 0.084 0.000 0.930 127 K CB -0.174 32.380 32.500 0.090 0.000 0.714 127 K HN 0.127 nan 8.250 nan 0.000 0.438 128 E N -0.191 120.109 120.200 0.167 0.000 2.209 128 E HA -0.230 4.119 4.350 -0.002 0.000 0.196 128 E C 1.791 178.471 176.600 0.133 0.000 0.993 128 E CA 1.372 57.926 56.400 0.257 0.000 0.819 128 E CB -0.032 29.810 29.700 0.235 0.000 0.745 128 E HN 0.392 nan 8.360 nan 0.000 0.477 129 E N 1.472 121.708 120.200 0.060 0.000 2.170 129 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 129 E C 1.826 178.445 176.600 0.032 0.000 0.981 129 E CA 0.842 57.251 56.400 0.015 0.000 0.830 129 E CB 0.047 29.746 29.700 -0.002 0.000 0.775 129 E HN 0.039 nan 8.360 nan 0.000 0.470 130 K N -0.268 120.160 120.400 0.047 0.000 2.283 130 K HA -0.100 4.218 4.320 -0.002 0.000 0.202 130 K C 1.826 178.455 176.600 0.049 0.000 1.048 130 K CA 0.952 57.263 56.287 0.040 0.000 0.948 130 K CB -0.032 32.490 32.500 0.036 0.000 0.742 130 K HN 0.207 nan 8.250 nan 0.000 0.458 131 L N 0.994 122.270 121.223 0.088 0.000 2.084 131 L HA 0.028 4.366 4.340 -0.002 0.000 0.202 131 L C 1.997 178.937 176.870 0.116 0.000 1.074 131 L CA 1.327 56.228 54.840 0.102 0.000 0.757 131 L CB -0.405 41.746 42.059 0.153 0.000 0.918 131 L HN 0.000 nan 8.230 nan 0.000 0.444 132 R N -0.647 119.934 120.500 0.135 0.000 2.154 132 R HA -0.184 4.155 4.340 -0.002 0.000 0.248 132 R C 2.052 178.374 176.300 0.037 0.000 1.155 132 R CA 1.625 57.770 56.100 0.074 0.000 0.979 132 R CB -0.181 30.091 30.300 -0.047 0.000 0.869 132 R HN 0.550 nan 8.270 nan 0.000 0.452 133 Q N -1.038 118.779 119.800 0.028 0.000 2.302 133 Q HA 0.089 4.427 4.340 -0.002 0.000 0.202 133 Q C 1.972 177.981 176.000 0.015 0.000 0.936 133 Q CA 0.968 56.780 55.803 0.015 0.000 0.886 133 Q CB 0.267 29.012 28.738 0.011 0.000 0.986 133 Q HN 0.305 nan 8.270 nan 0.000 0.487 134 A N 0.829 123.661 122.820 0.019 0.000 1.897 134 A HA -0.021 4.297 4.320 -0.002 0.000 0.215 134 A C 1.289 178.874 177.584 0.002 0.000 1.181 134 A CA 0.459 52.502 52.037 0.010 0.000 0.620 134 A CB -0.242 18.760 19.000 0.003 0.000 0.821 134 A HN 0.136 nan 8.150 nan 0.000 0.443 135 V N 2.271 122.189 119.914 0.007 0.000 2.390 135 V HA 0.021 4.140 4.120 -0.002 0.000 0.260 135 V C 0.828 176.924 176.094 0.003 0.000 1.043 135 V CA 0.162 62.462 62.300 -0.002 0.000 1.047 135 V CB 0.299 32.132 31.823 0.016 0.000 1.066 135 V HN 0.404 nan 8.190 nan 0.000 0.481 136 K N 3.121 123.518 120.400 -0.006 0.000 2.284 136 K HA 0.211 4.529 4.320 -0.002 0.000 0.198 136 K C 0.516 177.113 176.600 -0.005 0.000 1.048 136 K CA 0.600 56.885 56.287 -0.002 0.000 0.987 136 K CB 0.442 32.941 32.500 -0.002 0.000 0.800 136 K HN 0.653 nan 8.250 nan 0.000 0.486 137 Q N 0.133 119.926 119.800 -0.011 0.000 2.416 137 Q HA 0.419 4.758 4.340 -0.002 0.000 0.281 137 Q C -1.383 174.606 176.000 -0.018 0.000 1.067 137 Q CA -0.674 55.121 55.803 -0.013 0.000 0.809 137 Q CB 3.222 31.951 28.738 -0.015 0.000 1.418 137 Q HN -0.229 nan 8.270 nan 0.000 0.411 138 V N 3.241 123.147 119.914 -0.014 0.000 2.349 138 V HA 0.457 4.575 4.120 -0.002 0.000 0.284 138 V C -0.697 175.383 176.094 -0.024 0.000 1.014 138 V CA -0.406 61.883 62.300 -0.017 0.000 0.826 138 V CB 0.921 32.743 31.823 -0.002 0.000 1.009 138 V HN 0.542 nan 8.190 nan 0.000 0.431 139 L N 3.641 124.844 121.223 -0.034 0.000 2.362 139 L HA 0.608 4.946 4.340 -0.002 0.000 0.271 139 L C -0.021 176.823 176.870 -0.044 0.000 1.002 139 L CA -0.999 53.820 54.840 -0.035 0.000 0.818 139 L CB 2.315 44.356 42.059 -0.031 0.000 1.298 139 L HN 0.470 nan 8.230 nan 0.000 0.420 140 K N 1.565 121.936 120.400 -0.048 0.000 2.436 140 K HA 0.259 4.578 4.320 -0.002 0.000 0.275 140 K C -0.878 175.703 176.600 -0.032 0.000 0.999 140 K CA 0.058 56.306 56.287 -0.064 0.000 0.980 140 K CB 0.810 33.257 32.500 -0.088 0.000 0.919 140 K HN 0.606 nan 8.250 nan 0.000 0.484 141 C N 3.690 122.985 119.300 -0.008 0.000 2.797 141 C HA 0.591 5.049 4.460 -0.002 0.000 0.306 141 C C -1.971 173.093 174.990 0.123 0.000 1.207 141 C CA -0.611 58.422 59.018 0.025 0.000 1.507 141 C CB 1.468 29.200 27.740 -0.015 0.000 2.028 141 C HN 0.966 nan 8.230 nan 0.000 0.475 142 D N 2.511 122.968 120.400 0.095 0.000 2.575 142 D HA 0.241 4.880 4.640 -0.002 0.000 0.250 142 D C 0.788 177.085 176.300 -0.004 0.000 1.279 142 D CA -0.299 53.750 54.000 0.082 0.000 0.925 142 D CB 1.911 42.791 40.800 0.134 0.000 1.261 142 D HN 0.630 nan 8.370 nan 0.000 0.567 143 V N 2.099 121.983 119.914 -0.049 0.000 3.078 143 V HA -0.049 4.070 4.120 -0.002 0.000 0.265 143 V C 1.639 177.701 176.094 -0.053 0.000 1.122 143 V CA 2.014 64.278 62.300 -0.059 0.000 1.141 143 V CB -1.171 30.596 31.823 -0.094 0.000 0.735 143 V HN 0.648 nan 8.190 nan 0.000 0.498 144 T N -3.317 111.205 114.554 -0.053 0.000 3.081 144 T HA 0.123 4.471 4.350 -0.002 0.000 0.255 144 T C 0.858 175.544 174.700 -0.023 0.000 1.113 144 T CA 0.043 62.116 62.100 -0.044 0.000 1.082 144 T CB -0.159 68.675 68.868 -0.057 0.000 0.939 144 T HN 0.509 nan 8.240 nan 0.000 0.506 145 Q N 2.070 121.863 119.800 -0.011 0.000 2.243 145 Q HA 0.391 4.729 4.340 -0.002 0.000 0.252 145 Q C 1.455 177.455 176.000 -0.001 0.000 0.909 145 Q CA 0.070 55.874 55.803 0.001 0.000 0.922 145 Q CB 1.728 30.475 28.738 0.016 0.000 1.215 145 Q HN 0.488 nan 8.270 nan 0.000 0.427 146 S N 2.068 117.768 115.700 -0.000 0.000 2.423 146 S HA -0.224 4.245 4.470 -0.002 0.000 0.238 146 S C 0.368 174.968 174.600 -0.000 0.000 1.028 146 S CA 1.268 59.467 58.200 -0.001 0.000 1.000 146 S CB 0.002 63.202 63.200 -0.001 0.000 0.797 146 S HN 0.619 nan 8.310 nan 0.000 0.487 147 Q N 1.159 120.961 119.800 0.003 0.000 2.456 147 Q HA 0.326 4.664 4.340 -0.002 0.000 0.252 147 Q C -2.354 173.649 176.000 0.006 0.000 1.042 147 Q CA -2.223 53.582 55.803 0.003 0.000 0.766 147 Q CB 1.837 30.577 28.738 0.003 0.000 1.196 147 Q HN 0.238 nan 8.270 nan 0.000 0.504 148 P HA -0.142 nan 4.420 nan 0.000 0.220 148 P C 0.484 177.788 177.300 0.007 0.000 1.148 148 P CA 1.157 64.259 63.100 0.003 0.000 0.803 148 P CB 0.289 31.983 31.700 -0.009 0.000 0.782 149 L N -2.723 118.501 121.223 0.001 0.000 2.741 149 L HA 0.374 4.712 4.340 -0.002 0.000 0.237 149 L C 1.586 178.456 176.870 0.001 0.000 1.178 149 L CA -0.045 54.794 54.840 -0.002 0.000 0.973 149 L CB -1.060 40.992 42.059 -0.010 0.000 1.255 149 L HN 0.034 nan 8.230 nan 0.000 0.498 150 G N 1.697 110.502 108.800 0.007 0.000 2.660 150 G HA2 -0.468 3.491 3.960 -0.002 0.000 0.321 150 G HA3 -0.468 3.491 3.960 -0.002 0.000 0.321 150 G C 0.992 175.894 174.900 0.003 0.000 1.246 150 G CA 0.708 45.812 45.100 0.008 0.000 1.000 150 G HN 0.416 nan 8.290 nan 0.000 0.550 151 A N -0.670 122.151 122.820 0.001 0.000 2.167 151 A HA 0.500 4.819 4.320 -0.002 0.000 0.214 151 A C 1.312 178.895 177.584 -0.002 0.000 1.151 151 A CA 1.567 53.604 52.037 0.000 0.000 0.735 151 A CB -0.123 18.877 19.000 0.000 0.000 0.802 151 A HN 1.365 nan 8.150 nan 0.000 0.467 152 V N 3.325 123.237 119.914 -0.004 0.000 2.439 152 V HA 0.203 4.322 4.120 -0.002 0.000 0.271 152 V C -2.043 174.048 176.094 -0.005 0.000 1.040 152 V CA -1.199 61.098 62.300 -0.006 0.000 1.002 152 V CB 0.484 32.301 31.823 -0.009 0.000 1.000 152 V HN 0.377 nan 8.190 nan 0.000 0.477 153 P HA 0.590 nan 4.420 nan 0.000 0.290 153 P C -1.121 176.177 177.300 -0.003 0.000 1.276 153 P CA -0.409 62.690 63.100 -0.003 0.000 0.808 153 P CB 1.345 33.044 31.700 -0.002 0.000 0.966 154 L N 3.102 124.323 121.223 -0.002 0.000 2.409 154 L HA 0.527 4.866 4.340 -0.002 0.000 0.262 154 L C -2.169 174.703 176.870 0.002 0.000 0.992 154 L CA -2.306 52.533 54.840 -0.001 0.000 0.817 154 L CB 1.856 43.912 42.059 -0.004 0.000 1.350 154 L HN 0.256 nan 8.230 nan 0.000 0.411 155 P HA 0.241 nan 4.420 nan 0.000 0.270 155 P C -2.608 174.700 177.300 0.013 0.000 1.223 155 P CA -1.093 62.013 63.100 0.010 0.000 0.785 155 P CB -0.553 31.155 31.700 0.014 0.000 0.923 156 P HA 0.107 nan 4.420 nan 0.000 0.262 156 P C -0.403 176.916 177.300 0.031 0.000 1.182 156 P CA 0.456 63.565 63.100 0.016 0.000 0.761 156 P CB 0.144 31.850 31.700 0.011 0.000 0.795 157 A N 2.936 125.777 122.820 0.035 0.000 2.286 157 A HA 0.208 4.526 4.320 -0.002 0.000 0.286 157 A C 1.040 178.682 177.584 0.097 0.000 1.097 157 A CA -0.356 51.716 52.037 0.058 0.000 0.821 157 A CB 0.305 19.321 19.000 0.027 0.000 1.076 157 A HN 0.526 nan 8.150 nan 0.000 0.490 158 D N -0.739 119.768 120.400 0.179 0.000 2.249 158 D HA 0.055 4.694 4.640 -0.002 0.000 0.205 158 D C 0.085 176.620 176.300 0.392 0.000 0.962 158 D CA 1.096 55.274 54.000 0.296 0.000 0.860 158 D CB 0.331 41.417 40.800 0.476 0.000 0.955 158 D HN 0.423 nan 8.370 nan 0.000 0.505 159 C N 0.794 120.229 119.300 0.225 0.000 2.782 159 C HA 0.494 4.953 4.460 -0.002 0.000 0.328 159 C C -1.113 173.856 174.990 -0.035 0.000 1.145 159 C CA -0.559 58.538 59.018 0.132 0.000 1.358 159 C CB 1.043 28.781 27.740 -0.004 0.000 1.841 159 C HN -0.111 nan 8.230 nan 0.000 0.477 160 V N 5.998 125.932 119.914 0.033 0.000 2.417 160 V HA 0.630 4.748 4.120 -0.002 0.000 0.291 160 V C -0.318 175.763 176.094 -0.021 0.000 1.024 160 V CA -0.414 61.874 62.300 -0.020 0.000 0.861 160 V CB 1.442 33.274 31.823 0.015 0.000 0.985 160 V HN 0.792 nan 8.190 nan 0.000 0.436 161 L N 4.487 125.668 121.223 -0.071 0.000 2.346 161 L HA 0.891 5.229 4.340 -0.002 0.000 0.274 161 L C -0.359 176.461 176.870 -0.083 0.000 1.007 161 L CA 0.338 55.148 54.840 -0.049 0.000 0.818 161 L CB 2.258 44.284 42.059 -0.054 0.000 1.284 161 L HN 0.614 nan 8.230 nan 0.000 0.424 162 S N 1.853 117.507 115.700 -0.077 0.000 2.668 162 S HA 0.699 5.167 4.470 -0.002 0.000 0.277 162 S C -1.021 173.522 174.600 -0.096 0.000 1.170 162 S CA -0.166 57.975 58.200 -0.099 0.000 0.994 162 S CB 0.834 63.974 63.200 -0.100 0.000 1.051 162 S HN 0.945 nan 8.310 nan 0.000 0.484 163 T N 2.377 116.871 114.554 -0.101 0.000 2.792 163 T HA 0.598 4.947 4.350 -0.002 0.000 0.280 163 T C 0.594 175.273 174.700 -0.035 0.000 0.990 163 T CA -0.781 61.279 62.100 -0.066 0.000 0.960 163 T CB 0.643 69.487 68.868 -0.040 0.000 0.939 163 T HN 0.905 nan 8.240 nan 0.000 0.439 164 L N 0.693 121.892 121.223 -0.039 0.000 4.001 164 L HA -0.249 4.089 4.340 -0.002 0.000 0.413 164 L C 1.442 178.260 176.870 -0.086 0.000 1.185 164 L CA 0.452 55.267 54.840 -0.042 0.000 0.963 164 L CB -2.405 39.669 42.059 0.024 0.000 1.976 164 L HN 0.929 nan 8.230 nan 0.000 0.939 165 C N -0.861 118.394 119.300 -0.075 0.000 2.341 165 C HA 0.198 4.657 4.460 -0.002 0.000 0.372 165 C C 2.449 177.416 174.990 -0.039 0.000 1.430 165 C CA 0.673 59.628 59.018 -0.105 0.000 2.316 165 C CB -0.395 27.258 27.740 -0.144 0.000 2.416 165 C HN 0.510 nan 8.230 nan 0.000 0.583 166 L N 1.462 122.672 121.223 -0.022 0.000 2.012 166 L HA -0.118 4.221 4.340 -0.002 0.000 0.210 166 L C 2.206 179.234 176.870 0.264 0.000 1.073 166 L CA 2.140 56.960 54.840 -0.033 0.000 0.748 166 L CB -0.975 40.871 42.059 -0.355 0.000 0.891 166 L HN 0.343 nan 8.230 nan 0.000 0.431 167 D N 0.318 120.971 120.400 0.421 0.000 2.158 167 D HA -0.201 4.437 4.640 -0.002 0.000 0.197 167 D C 2.114 178.677 176.300 0.437 0.000 0.995 167 D CA 1.623 55.886 54.000 0.439 0.000 0.846 167 D CB -0.030 40.957 40.800 0.310 0.000 0.941 167 D HN 0.372 nan 8.370 nan 0.000 0.456 168 A N 0.093 123.118 122.820 0.341 0.000 1.975 168 A HA 0.285 4.603 4.320 -0.002 0.000 0.215 168 A C 2.129 179.998 177.584 0.475 0.000 1.170 168 A CA 1.286 53.586 52.037 0.438 0.000 0.656 168 A CB -0.189 18.993 19.000 0.303 0.000 0.821 168 A HN 0.206 nan 8.150 nan 0.000 0.449 169 A N -1.622 121.336 122.820 0.231 0.000 2.132 169 A HA 0.257 4.576 4.320 -0.002 0.000 0.213 169 A C 0.669 178.323 177.584 0.117 0.000 1.154 169 A CA 0.682 52.784 52.037 0.107 0.000 0.753 169 A CB -0.479 18.488 19.000 -0.057 0.000 0.826 169 A HN 0.483 nan 8.150 nan 0.000 0.469 170 C N 0.689 120.060 119.300 0.118 0.000 2.301 170 C HA 0.458 4.916 4.460 -0.002 0.000 0.323 170 C C -1.654 173.014 174.990 -0.537 0.000 1.265 170 C CA -1.078 57.898 59.018 -0.069 0.000 1.503 170 C CB 1.429 29.244 27.740 0.125 0.000 2.195 170 C HN 0.380 nan 8.230 nan 0.000 0.477 171 P HA 0.019 nan 4.420 nan 0.000 0.245 171 P C -0.336 176.604 177.300 -0.600 0.000 1.212 171 P CA 1.083 63.257 63.100 -1.544 0.000 0.774 171 P CB 0.015 31.217 31.700 -0.830 0.000 0.999 172 D N -3.658 116.551 120.400 -0.319 0.000 2.694 172 D HA 0.093 4.731 4.640 -0.002 0.000 0.260 172 D C 0.488 176.757 176.300 -0.052 0.000 1.250 172 D CA -0.833 53.084 54.000 -0.140 0.000 0.763 172 D CB 0.086 40.825 40.800 -0.101 0.000 1.311 172 D HN -0.351 nan 8.370 nan 0.000 0.420 173 L N 0.558 121.755 121.223 -0.044 0.000 2.012 173 L HA 0.066 4.404 4.340 -0.002 0.000 0.210 173 L C -0.946 175.957 176.870 0.055 0.000 1.073 173 L CA 2.057 56.890 54.840 -0.011 0.000 0.748 173 L CB -1.242 40.786 42.059 -0.051 0.000 0.891 173 L HN 0.535 nan 8.230 nan 0.000 0.431 174 P HA -0.124 nan 4.420 nan 0.000 0.215 174 P C 1.609 178.933 177.300 0.040 0.000 1.153 174 P CA 1.749 64.866 63.100 0.029 0.000 0.853 174 P CB -0.142 31.561 31.700 0.006 0.000 0.788 175 T N -1.584 112.984 114.554 0.022 0.000 2.720 175 T HA -0.230 4.118 4.350 -0.002 0.000 0.268 175 T C 1.612 176.341 174.700 0.049 0.000 1.037 175 T CA 1.317 63.423 62.100 0.011 0.000 1.144 175 T CB -1.195 67.651 68.868 -0.036 0.000 0.864 175 T HN 0.092 nan 8.240 nan 0.000 0.444 176 Y N 0.577 120.854 120.300 -0.039 0.000 2.165 176 Y HA -0.257 4.292 4.550 -0.002 0.000 0.286 176 Y C 2.846 178.751 175.900 0.009 0.000 1.155 176 Y CA 1.264 59.357 58.100 -0.012 0.000 1.164 176 Y CB -0.633 37.823 38.460 -0.007 0.000 0.978 176 Y HN 0.327 nan 8.280 nan 0.000 0.513 177 C N 0.758 120.166 119.300 0.179 0.000 2.453 177 C HA -0.116 4.343 4.460 -0.002 0.000 0.277 177 C C 2.815 177.843 174.990 0.062 0.000 1.262 177 C CA 1.210 60.301 59.018 0.122 0.000 1.718 177 C CB -1.183 26.617 27.740 0.100 0.000 2.031 177 C HN 0.558 nan 8.230 nan 0.000 0.480 178 R N 0.713 121.236 120.500 0.039 0.000 2.083 178 R HA -0.133 4.205 4.340 -0.002 0.000 0.237 178 R C 2.485 178.785 176.300 0.001 0.000 1.137 178 R CA 1.704 57.814 56.100 0.016 0.000 0.951 178 R CB -0.700 29.603 30.300 0.006 0.000 0.851 178 R HN 0.634 nan 8.270 nan 0.000 0.434 179 A N 1.166 123.967 122.820 -0.031 0.000 1.948 179 A HA -0.175 4.143 4.320 -0.002 0.000 0.220 179 A C 2.175 179.731 177.584 -0.047 0.000 1.177 179 A CA 1.365 53.361 52.037 -0.068 0.000 0.636 179 A CB -0.510 18.400 19.000 -0.150 0.000 0.815 179 A HN 0.214 nan 8.150 nan 0.000 0.449 180 L N -1.625 119.585 121.223 -0.023 0.000 2.095 180 L HA -0.094 4.245 4.340 -0.002 0.000 0.204 180 L C 2.895 179.908 176.870 0.239 0.000 1.080 180 L CA 0.807 55.686 54.840 0.066 0.000 0.759 180 L CB -0.416 41.687 42.059 0.073 0.000 0.914 180 L HN 0.345 nan 8.230 nan 0.000 0.439 181 R N 0.200 120.789 120.500 0.149 0.000 2.080 181 R HA -0.159 4.179 4.340 -0.002 0.000 0.236 181 R C 2.064 178.390 176.300 0.043 0.000 1.137 181 R CA 1.624 57.767 56.100 0.071 0.000 0.943 181 R CB -0.631 29.685 30.300 0.027 0.000 0.846 181 R HN 0.444 nan 8.270 nan 0.000 0.431 182 N N 1.139 119.856 118.700 0.028 0.000 2.061 182 N HA -0.187 4.552 4.740 -0.002 0.000 0.193 182 N C 1.978 177.501 175.510 0.023 0.000 1.030 182 N CA 1.306 54.364 53.050 0.013 0.000 0.856 182 N CB -0.571 37.914 38.487 -0.004 0.000 1.023 182 N HN 0.225 nan 8.380 nan 0.000 0.424 183 L N 0.058 121.304 121.223 0.039 0.000 2.083 183 L HA -0.077 4.262 4.340 -0.002 0.000 0.209 183 L C 2.378 179.306 176.870 0.098 0.000 1.083 183 L CA 1.407 56.278 54.840 0.051 0.000 0.752 183 L CB -1.020 41.062 42.059 0.039 0.000 0.899 183 L HN 0.249 nan 8.230 nan 0.000 0.433 184 G N -0.309 108.582 108.800 0.153 0.000 2.471 184 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.219 184 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.219 184 G C 1.746 176.653 174.900 0.012 0.000 1.125 184 G CA 0.841 46.005 45.100 0.106 0.000 0.775 184 G HN 0.504 nan 8.290 nan 0.000 0.548 185 S N 0.217 115.921 115.700 0.007 0.000 2.500 185 S HA 0.063 4.531 4.470 -0.002 0.000 0.239 185 S C 2.047 176.648 174.600 0.002 0.000 0.989 185 S CA 0.557 58.753 58.200 -0.006 0.000 0.951 185 S CB -0.244 62.952 63.200 -0.006 0.000 0.759 185 S HN 0.309 nan 8.310 nan 0.000 0.523 186 L N 0.136 121.368 121.223 0.016 0.000 2.558 186 L HA 0.419 4.758 4.340 -0.002 0.000 0.225 186 L C 0.671 177.554 176.870 0.021 0.000 1.128 186 L CA 0.114 54.962 54.840 0.014 0.000 0.868 186 L CB -0.120 41.946 42.059 0.010 0.000 1.006 186 L HN 0.305 nan 8.230 nan 0.000 0.454 187 L N 0.381 121.621 121.223 0.028 0.000 2.334 187 L HA 0.354 4.693 4.340 -0.002 0.000 0.276 187 L C 0.042 176.918 176.870 0.010 0.000 1.014 187 L CA -0.622 54.242 54.840 0.039 0.000 0.815 187 L CB 2.202 44.310 42.059 0.082 0.000 1.268 187 L HN 0.006 nan 8.230 nan 0.000 0.428 188 K N 2.880 123.286 120.400 0.010 0.000 2.319 188 K HA 0.201 4.520 4.320 -0.002 0.000 0.265 188 K C -2.327 174.251 176.600 -0.036 0.000 1.000 188 K CA -1.442 54.838 56.287 -0.011 0.000 0.943 188 K CB 0.271 32.767 32.500 -0.006 0.000 0.950 188 K HN 0.261 nan 8.250 nan 0.000 0.485 189 P HA -0.047 nan 4.420 nan 0.000 0.263 189 P C 0.380 177.635 177.300 -0.076 0.000 1.195 189 P CA 0.834 63.896 63.100 -0.063 0.000 0.762 189 P CB 0.539 32.208 31.700 -0.053 0.000 0.799 190 G N 2.108 110.852 108.800 -0.093 0.000 2.176 190 G HA2 -0.153 3.805 3.960 -0.002 0.000 0.253 190 G HA3 -0.153 3.805 3.960 -0.002 0.000 0.253 190 G C 0.576 175.315 174.900 -0.268 0.000 0.979 190 G CA -0.241 44.773 45.100 -0.142 0.000 0.641 190 G HN 0.873 nan 8.290 nan 0.000 0.530 191 G N -0.471 108.216 108.800 -0.189 0.000 2.507 191 G HA2 0.593 4.552 3.960 -0.002 0.000 0.271 191 G HA3 0.593 4.552 3.960 -0.002 0.000 0.271 191 G C -0.173 174.630 174.900 -0.161 0.000 1.189 191 G CA -0.756 44.217 45.100 -0.212 0.000 0.859 191 G HN 0.279 nan 8.290 nan 0.000 0.542 192 F N -0.273 119.775 119.950 0.163 0.000 2.396 192 F HA 0.426 4.951 4.527 -0.003 0.000 0.343 192 F C 0.331 176.205 175.800 0.124 0.000 1.104 192 F CA -0.664 57.430 58.000 0.157 0.000 1.161 192 F CB 1.616 40.724 39.000 0.180 0.000 1.146 192 F HN 0.212 nan 8.300 nan 0.000 0.522 193 L N 4.091 125.486 121.223 0.288 0.000 2.313 193 L HA 0.751 5.089 4.340 -0.002 0.000 0.283 193 L C -1.205 175.724 176.870 0.099 0.000 1.013 193 L CA -0.475 54.424 54.840 0.098 0.000 0.816 193 L CB 1.529 43.474 42.059 -0.189 0.000 1.236 193 L HN 0.382 nan 8.230 nan 0.000 0.419 194 V N 6.821 126.775 119.914 0.066 0.000 2.443 194 V HA 0.529 4.647 4.120 -0.002 0.000 0.293 194 V C -0.238 175.860 176.094 0.007 0.000 1.021 194 V CA -0.335 61.995 62.300 0.050 0.000 0.848 194 V CB 1.424 33.273 31.823 0.044 0.000 0.998 194 V HN 0.620 nan 8.190 nan 0.000 0.424 195 I N 5.182 125.756 120.570 0.007 0.000 2.608 195 I HA 0.637 4.806 4.170 -0.002 0.000 0.295 195 I C -0.459 175.556 176.117 -0.171 0.000 1.049 195 I CA -0.566 60.719 61.300 -0.024 0.000 1.063 195 I CB 2.317 40.397 38.000 0.133 0.000 1.248 195 I HN 0.415 nan 8.210 nan 0.000 0.424 196 M N 4.912 124.325 119.600 -0.313 0.000 2.224 196 M HA 0.444 4.922 4.480 -0.002 0.000 0.281 196 M C -1.717 174.250 176.300 -0.554 0.000 1.025 196 M CA -0.363 54.631 55.300 -0.509 0.000 0.954 196 M CB 2.220 34.686 32.600 -0.223 0.000 1.639 196 M HN 0.507 nan 8.290 nan 0.000 0.461 197 D N 1.006 120.829 120.400 -0.961 0.000 2.665 197 D HA 0.668 5.306 4.640 -0.002 0.000 0.287 197 D C -1.360 174.758 176.300 -0.303 0.000 1.266 197 D CA -0.267 53.445 54.000 -0.480 0.000 0.830 197 D CB 2.158 42.843 40.800 -0.193 0.000 1.356 197 D HN 0.662 nan 8.370 nan 0.000 0.437 198 A N 0.565 123.390 122.820 0.008 0.000 2.351 198 A HA 0.625 4.943 4.320 -0.002 0.000 0.257 198 A C -0.386 177.325 177.584 0.213 0.000 1.087 198 A CA -0.103 52.002 52.037 0.114 0.000 0.798 198 A CB 0.282 19.378 19.000 0.159 0.000 1.033 198 A HN 0.429 nan 8.150 nan 0.000 0.488 199 L N 1.135 122.465 121.223 0.179 0.000 2.317 199 L HA 0.408 4.747 4.340 -0.002 0.000 0.281 199 L C 0.428 177.360 176.870 0.103 0.000 1.024 199 L CA -0.697 54.246 54.840 0.172 0.000 0.810 199 L CB 1.514 43.674 42.059 0.168 0.000 1.240 199 L HN 0.947 nan 8.230 nan 0.000 0.427 200 K N 0.328 120.776 120.400 0.081 0.000 3.016 200 K HA -0.176 4.142 4.320 -0.002 0.000 0.262 200 K C -0.072 176.561 176.600 0.055 0.000 1.043 200 K CA 0.349 56.670 56.287 0.056 0.000 0.761 200 K CB -1.101 31.424 32.500 0.041 0.000 1.230 200 K HN 0.491 nan 8.250 nan 0.000 0.485 201 S N 0.175 115.918 115.700 0.072 0.000 2.480 201 S HA 0.344 4.812 4.470 -0.002 0.000 0.286 201 S C 0.995 175.646 174.600 0.085 0.000 1.180 201 S CA -0.123 58.102 58.200 0.043 0.000 1.075 201 S CB 1.321 64.562 63.200 0.068 0.000 0.996 201 S HN 0.350 nan 8.310 nan 0.000 0.487 202 S N 3.290 119.022 115.700 0.053 0.000 2.512 202 S HA 0.297 4.765 4.470 -0.002 0.000 0.216 202 S C -0.087 174.659 174.600 0.243 0.000 1.006 202 S CA -0.319 57.985 58.200 0.174 0.000 0.915 202 S CB -0.164 63.159 63.200 0.204 0.000 0.824 202 S HN 0.850 nan 8.310 nan 0.000 0.497 203 Y N -0.807 119.592 120.300 0.165 0.000 2.689 203 Y HA 0.732 5.280 4.550 -0.003 0.000 0.333 203 Y C -1.306 174.770 175.900 0.293 0.000 1.208 203 Y CA -2.429 55.765 58.100 0.157 0.000 1.055 203 Y CB 0.360 38.841 38.460 0.036 0.000 1.304 203 Y HN 0.203 nan 8.280 nan 0.000 0.455 204 Y N 0.371 120.850 120.300 0.299 0.000 2.562 204 Y HA 0.832 5.380 4.550 -0.003 0.000 0.345 204 Y C -1.525 174.614 175.900 0.398 0.000 1.045 204 Y CA -1.833 56.423 58.100 0.259 0.000 1.028 204 Y CB 1.733 40.235 38.460 0.069 0.000 1.297 204 Y HN 0.582 nan 8.280 nan 0.000 0.463 205 M N 4.055 123.881 119.600 0.377 0.000 2.268 205 M HA 0.438 4.917 4.480 -0.002 0.000 0.344 205 M C -1.059 175.399 176.300 0.263 0.000 1.106 205 M CA -0.893 54.536 55.300 0.214 0.000 1.010 205 M CB 1.276 33.967 32.600 0.152 0.000 1.649 205 M HN 0.751 nan 8.290 nan 0.000 0.443 206 I N 2.742 123.433 120.570 0.202 0.000 2.412 206 I HA 0.445 4.614 4.170 -0.002 0.000 0.279 206 I C 1.099 177.257 176.117 0.069 0.000 1.063 206 I CA -0.207 61.192 61.300 0.164 0.000 1.193 206 I CB 0.337 38.398 38.000 0.102 0.000 1.370 206 I HN 0.970 nan 8.210 nan 0.000 0.479 207 G N 5.111 113.923 108.800 0.020 0.000 2.565 207 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.295 207 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.295 207 G C 0.810 175.701 174.900 -0.015 0.000 1.165 207 G CA 0.122 45.216 45.100 -0.009 0.000 0.977 207 G HN 0.510 nan 8.290 nan 0.000 0.546 208 E N 1.380 121.565 120.200 -0.024 0.000 2.400 208 E HA 0.067 4.416 4.350 -0.002 0.000 0.195 208 E C 0.944 177.500 176.600 -0.074 0.000 1.012 208 E CA 0.354 56.726 56.400 -0.048 0.000 0.875 208 E CB 0.005 29.678 29.700 -0.045 0.000 0.859 208 E HN 0.528 nan 8.360 nan 0.000 0.498 209 Q N 1.394 121.161 119.800 -0.054 0.000 2.271 209 Q HA 0.089 4.428 4.340 -0.002 0.000 0.273 209 Q C 0.097 175.990 176.000 -0.178 0.000 1.051 209 Q CA 0.375 56.099 55.803 -0.132 0.000 0.901 209 Q CB 0.682 29.404 28.738 -0.027 0.000 1.174 209 Q HN -0.024 nan 8.270 nan 0.000 0.385 210 K N 3.758 123.954 120.400 -0.340 0.000 2.263 210 K HA 0.351 4.670 4.320 -0.002 0.000 0.272 210 K C -1.139 175.141 176.600 -0.534 0.000 1.033 210 K CA -0.314 55.783 56.287 -0.316 0.000 0.884 210 K CB 0.426 32.741 32.500 -0.308 0.000 1.107 210 K HN 0.278 nan 8.250 nan 0.000 0.460 211 F N 1.178 120.877 119.950 -0.418 0.000 2.425 211 F HA 0.283 4.808 4.527 -0.003 0.000 0.331 211 F C 0.840 176.441 175.800 -0.332 0.000 1.085 211 F CA -0.320 57.381 58.000 -0.498 0.000 1.028 211 F CB 1.914 40.448 39.000 -0.777 0.000 1.177 211 F HN 0.385 nan 8.300 nan 0.000 0.487 212 S N 0.828 116.410 115.700 -0.196 0.000 2.603 212 S HA 0.519 4.987 4.470 -0.002 0.000 0.268 212 S C -0.379 174.210 174.600 -0.020 0.000 1.317 212 S CA -0.496 57.492 58.200 -0.354 0.000 1.012 212 S CB 1.384 63.788 63.200 -1.326 0.000 0.926 212 S HN 0.584 nan 8.310 nan 0.000 0.539 213 S N 0.315 116.111 115.700 0.160 0.000 2.556 213 S HA 0.546 5.015 4.470 -0.002 0.000 0.271 213 S C -1.723 173.199 174.600 0.536 0.000 1.135 213 S CA -0.735 57.719 58.200 0.424 0.000 0.858 213 S CB 0.992 64.401 63.200 0.349 0.000 1.114 213 S HN 0.510 nan 8.310 nan 0.000 0.468 214 L N 4.975 126.484 121.223 0.478 0.000 2.261 214 L HA 0.578 4.917 4.340 -0.002 0.000 0.289 214 L C -2.099 174.867 176.870 0.161 0.000 1.059 214 L CA -1.727 53.290 54.840 0.294 0.000 0.816 214 L CB 1.035 43.180 42.059 0.143 0.000 1.191 214 L HN 0.421 nan 8.230 nan 0.000 0.431 215 P HA 0.081 nan 4.420 nan 0.000 0.225 215 P C -0.936 176.378 177.300 0.023 0.000 1.768 215 P CA -0.419 62.731 63.100 0.083 0.000 0.943 215 P CB -0.436 31.317 31.700 0.088 0.000 1.936 216 L N -1.048 120.160 121.223 -0.026 0.000 2.417 216 L HA 0.713 5.052 4.340 -0.002 0.000 0.268 216 L C 0.805 177.643 176.870 -0.052 0.000 1.158 216 L CA -0.695 54.088 54.840 -0.096 0.000 0.819 216 L CB -0.922 40.982 42.059 -0.259 0.000 1.112 216 L HN -0.016 nan 8.230 nan 0.000 0.458 217 G N 1.536 110.297 108.800 -0.065 0.000 2.522 217 G HA2 0.374 4.333 3.960 -0.002 0.000 0.304 217 G HA3 0.374 4.333 3.960 -0.002 0.000 0.304 217 G C 0.819 175.663 174.900 -0.093 0.000 1.210 217 G CA -0.452 44.620 45.100 -0.047 0.000 0.960 217 G HN 0.919 nan 8.290 nan 0.000 0.497 218 R N -0.162 120.299 120.500 -0.064 0.000 2.105 218 R HA -0.115 4.224 4.340 -0.002 0.000 0.239 218 R C 1.522 177.662 176.300 -0.267 0.000 1.135 218 R CA 2.011 58.043 56.100 -0.114 0.000 0.967 218 R CB -0.703 29.590 30.300 -0.011 0.000 0.861 218 R HN 0.552 nan 8.270 nan 0.000 0.442 219 E N 1.676 121.751 120.200 -0.208 0.000 2.072 219 E HA -0.039 4.309 4.350 -0.002 0.000 0.191 219 E C 2.197 178.685 176.600 -0.186 0.000 0.985 219 E CA 1.676 57.951 56.400 -0.209 0.000 0.801 219 E CB -0.354 29.261 29.700 -0.142 0.000 0.750 219 E HN 0.542 nan 8.360 nan 0.000 0.452 220 A N 0.800 123.522 122.820 -0.163 0.000 1.933 220 A HA -0.166 4.152 4.320 -0.002 0.000 0.218 220 A C 2.482 179.956 177.584 -0.183 0.000 1.175 220 A CA 1.423 53.365 52.037 -0.158 0.000 0.628 220 A CB -0.804 18.099 19.000 -0.163 0.000 0.814 220 A HN 0.150 nan 8.150 nan 0.000 0.444 221 V N -0.061 119.707 119.914 -0.243 0.000 2.255 221 V HA -0.306 3.813 4.120 -0.002 0.000 0.247 221 V C 2.519 178.546 176.094 -0.112 0.000 1.051 221 V CA 2.410 64.580 62.300 -0.218 0.000 1.018 221 V CB -0.794 30.759 31.823 -0.450 0.000 0.641 221 V HN 0.765 nan 8.190 nan 0.000 0.445 222 E N 0.084 120.147 120.200 -0.228 0.000 2.038 222 E HA -0.268 4.080 4.350 -0.002 0.000 0.195 222 E C 2.261 178.801 176.600 -0.100 0.000 1.000 222 E CA 1.579 57.842 56.400 -0.229 0.000 0.803 222 E CB -0.276 29.186 29.700 -0.396 0.000 0.750 222 E HN 0.558 nan 8.360 nan 0.000 0.448 223 A N 1.180 123.943 122.820 -0.096 0.000 1.883 223 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 223 A C 2.427 180.017 177.584 0.010 0.000 1.186 223 A CA 2.098 54.109 52.037 -0.044 0.000 0.624 223 A CB -0.965 18.003 19.000 -0.054 0.000 0.822 223 A HN 0.432 nan 8.150 nan 0.000 0.444 224 A N -0.697 122.142 122.820 0.032 0.000 1.908 224 A HA -0.039 4.280 4.320 -0.002 0.000 0.218 224 A C 2.262 179.927 177.584 0.135 0.000 1.181 224 A CA 1.953 54.058 52.037 0.114 0.000 0.627 224 A CB -0.963 18.181 19.000 0.241 0.000 0.818 224 A HN 0.410 nan 8.150 nan 0.000 0.445 225 V N -0.159 119.824 119.914 0.116 0.000 2.307 225 V HA -0.264 3.855 4.120 -0.002 0.000 0.245 225 V C 2.489 178.705 176.094 0.203 0.000 1.045 225 V CA 2.443 64.822 62.300 0.130 0.000 1.024 225 V CB -0.648 31.218 31.823 0.071 0.000 0.651 225 V HN 0.564 nan 8.190 nan 0.000 0.449 226 K N -0.107 120.366 120.400 0.121 0.000 1.984 226 K HA -0.211 4.108 4.320 -0.002 0.000 0.209 226 K C 2.221 178.877 176.600 0.093 0.000 1.046 226 K CA 1.579 57.930 56.287 0.106 0.000 0.934 226 K CB -0.312 32.215 32.500 0.045 0.000 0.717 226 K HN 0.287 nan 8.250 nan 0.000 0.438 227 E N 1.235 121.476 120.200 0.068 0.000 2.147 227 E HA -0.206 4.142 4.350 -0.002 0.000 0.199 227 E C 1.398 178.036 176.600 0.064 0.000 1.005 227 E CA 1.696 58.127 56.400 0.052 0.000 0.810 227 E CB -0.225 29.500 29.700 0.042 0.000 0.736 227 E HN 0.336 nan 8.360 nan 0.000 0.460 228 A N -0.847 122.050 122.820 0.127 0.000 2.235 228 A HA 0.353 4.671 4.320 -0.002 0.000 0.208 228 A C 1.426 179.004 177.584 -0.009 0.000 1.172 228 A CA 0.881 52.995 52.037 0.128 0.000 0.786 228 A CB -0.711 18.448 19.000 0.265 0.000 0.804 228 A HN 0.538 nan 8.150 nan 0.000 0.479 229 G N -1.925 106.858 108.800 -0.028 0.000 2.207 229 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.216 229 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.216 229 G C -0.379 174.347 174.900 -0.290 0.000 1.053 229 G CA 0.081 45.077 45.100 -0.173 0.000 0.764 229 G HN 0.470 nan 8.290 nan 0.000 0.495 230 Y N -1.052 119.261 120.300 0.021 0.000 2.570 230 Y HA 0.766 5.314 4.550 -0.003 0.000 0.345 230 Y C 0.531 176.452 175.900 0.035 0.000 1.014 230 Y CA -0.578 57.541 58.100 0.032 0.000 1.063 230 Y CB 2.260 40.751 38.460 0.052 0.000 1.272 230 Y HN 0.154 nan 8.280 nan 0.000 0.477 231 T N 2.880 117.566 114.554 0.219 0.000 2.797 231 T HA 0.565 4.913 4.350 -0.002 0.000 0.279 231 T C -0.714 174.087 174.700 0.167 0.000 0.991 231 T CA -0.529 61.659 62.100 0.147 0.000 0.979 231 T CB 0.113 69.039 68.868 0.096 0.000 0.943 231 T HN 0.467 nan 8.240 nan 0.000 0.444 232 I N 5.599 126.254 120.570 0.141 0.000 2.337 232 I HA 0.208 4.376 4.170 -0.002 0.000 0.291 232 I C 1.500 177.724 176.117 0.178 0.000 1.046 232 I CA -0.408 60.990 61.300 0.164 0.000 1.324 232 I CB 1.120 39.206 38.000 0.144 0.000 1.409 232 I HN 0.731 nan 8.210 nan 0.000 0.494 233 E N 6.427 126.766 120.200 0.232 0.000 2.076 233 E HA -0.057 4.292 4.350 -0.002 0.000 0.190 233 E C -0.041 176.767 176.600 0.347 0.000 0.979 233 E CA 0.936 57.490 56.400 0.256 0.000 0.807 233 E CB 0.344 30.211 29.700 0.277 0.000 0.761 233 E HN 0.699 nan 8.360 nan 0.000 0.454 234 W N -0.257 121.116 121.300 0.121 0.000 3.296 234 W HA 0.587 5.246 4.660 -0.001 0.000 0.314 234 W C -2.361 174.276 176.519 0.196 0.000 1.238 234 W CA -1.487 55.931 57.345 0.123 0.000 1.193 234 W CB 0.488 29.981 29.460 0.056 0.000 1.383 234 W HN -0.167 nan 8.180 nan 0.000 0.545 235 F N 3.450 123.043 119.950 -0.596 0.000 2.573 235 F HA 0.404 4.931 4.527 -0.001 0.000 0.316 235 F C -0.859 174.517 175.800 -0.708 0.000 1.148 235 F CA -0.402 57.206 58.000 -0.654 0.000 0.940 235 F CB 1.808 40.641 39.000 -0.279 0.000 1.214 235 F HN 0.497 nan 8.300 nan 0.000 0.448 236 E N 4.917 124.570 120.200 -0.911 0.000 2.238 236 E HA 0.723 5.072 4.350 -0.002 0.000 0.267 236 E C -1.939 174.534 176.600 -0.212 0.000 0.887 236 E CA -0.779 55.318 56.400 -0.504 0.000 0.769 236 E CB 2.411 31.747 29.700 -0.606 0.000 1.187 236 E HN 0.462 nan 8.360 nan 0.000 0.416 237 V N 5.140 125.042 119.914 -0.020 0.000 2.735 237 V HA 0.476 4.594 4.120 -0.002 0.000 0.310 237 V C -0.033 176.055 176.094 -0.009 0.000 1.061 237 V CA -0.775 61.545 62.300 0.034 0.000 0.913 237 V CB 1.597 33.489 31.823 0.115 0.000 1.005 237 V HN 0.646 nan 8.190 nan 0.000 0.428 238 I N 1.051 121.581 120.570 -0.065 0.000 2.693 238 I HA 0.594 4.762 4.170 -0.002 0.000 0.303 238 I C 0.996 177.050 176.117 -0.105 0.000 1.025 238 I CA -0.379 60.837 61.300 -0.141 0.000 1.086 238 I CB 2.541 40.311 38.000 -0.384 0.000 1.268 238 I HN 0.591 nan 8.210 nan 0.000 0.440 239 S N 1.700 117.347 115.700 -0.089 0.000 2.436 239 S HA -0.090 4.379 4.470 -0.002 0.000 0.228 239 S C 1.012 175.559 174.600 -0.089 0.000 1.014 239 S CA 0.232 58.393 58.200 -0.064 0.000 0.950 239 S CB -0.435 62.741 63.200 -0.039 0.000 0.784 239 S HN 0.795 nan 8.310 nan 0.000 0.504 240 Q N 2.526 122.244 119.800 -0.137 0.000 2.398 240 Q HA 0.157 4.496 4.340 -0.002 0.000 0.329 240 Q C -0.630 175.271 176.000 -0.165 0.000 1.079 240 Q CA 0.413 56.125 55.803 -0.152 0.000 1.041 240 Q CB 0.046 28.663 28.738 -0.202 0.000 1.084 240 Q HN 0.401 nan 8.270 nan 0.000 0.386 241 S N 2.799 118.423 115.700 -0.126 0.000 2.689 241 S HA 0.502 4.970 4.470 -0.002 0.000 0.306 241 S C -1.055 173.465 174.600 -0.133 0.000 1.104 241 S CA -0.641 57.489 58.200 -0.118 0.000 0.973 241 S CB 0.449 63.639 63.200 -0.017 0.000 1.121 241 S HN 0.544 nan 8.310 nan 0.000 0.523 242 Y N 1.500 121.803 120.300 0.006 0.000 2.385 242 Y HA 0.143 4.692 4.550 -0.003 0.000 0.346 242 Y C 1.458 177.363 175.900 0.008 0.000 1.270 242 Y CA 0.047 58.159 58.100 0.020 0.000 1.472 242 Y CB 0.190 38.695 38.460 0.075 0.000 1.354 242 Y HN 0.505 nan 8.280 nan 0.000 0.611 243 S N 0.456 116.267 115.700 0.184 0.000 2.563 243 S HA -0.056 4.412 4.470 -0.002 0.000 0.284 243 S C 1.237 175.902 174.600 0.108 0.000 1.331 243 S CA 0.026 58.282 58.200 0.093 0.000 1.047 243 S CB 0.549 63.775 63.200 0.043 0.000 0.859 243 S HN 0.776 nan 8.310 nan 0.000 0.514 244 S N 1.278 117.027 115.700 0.082 0.000 2.440 244 S HA -0.158 4.311 4.470 -0.002 0.000 0.238 244 S C 1.665 176.340 174.600 0.125 0.000 1.010 244 S CA 1.341 59.598 58.200 0.095 0.000 0.972 244 S CB -0.947 62.297 63.200 0.073 0.000 0.774 244 S HN 0.909 nan 8.310 nan 0.000 0.501 245 T N -1.910 112.701 114.554 0.095 0.000 3.129 245 T HA 0.316 4.664 4.350 -0.002 0.000 0.251 245 T C 1.498 176.264 174.700 0.110 0.000 1.117 245 T CA 0.035 62.190 62.100 0.092 0.000 1.034 245 T CB -0.125 68.764 68.868 0.035 0.000 0.968 245 T HN 0.248 nan 8.240 nan 0.000 0.526 246 M N 0.925 120.595 119.600 0.117 0.000 2.906 246 M HA 0.576 5.055 4.480 -0.002 0.000 0.252 246 M C 0.903 177.320 176.300 0.196 0.000 1.359 246 M CA 0.395 55.754 55.300 0.098 0.000 1.239 246 M CB -0.046 32.549 32.600 -0.008 0.000 1.229 246 M HN 0.398 nan 8.290 nan 0.000 0.547 247 A N 1.492 124.392 122.820 0.133 0.000 2.594 247 A HA 0.519 4.838 4.320 -0.002 0.000 0.295 247 A C -0.501 177.004 177.584 -0.132 0.000 1.071 247 A CA -0.685 51.315 52.037 -0.062 0.000 0.685 247 A CB 0.643 19.630 19.000 -0.022 0.000 1.285 247 A HN 0.439 nan 8.150 nan 0.000 0.405 248 N N 1.532 119.946 118.700 -0.477 0.000 2.346 248 N HA -0.001 4.738 4.740 -0.002 0.000 0.225 248 N C -0.314 175.151 175.510 -0.076 0.000 1.144 248 N CA -0.295 52.625 53.050 -0.216 0.000 0.837 248 N CB -0.342 38.001 38.487 -0.240 0.000 1.069 248 N HN 0.667 nan 8.380 nan 0.000 0.487 249 N N 0.425 119.129 118.700 0.007 0.000 2.482 249 N HA -0.031 4.708 4.740 -0.002 0.000 0.260 249 N C -0.671 174.867 175.510 0.047 0.000 1.236 249 N CA 0.072 53.160 53.050 0.062 0.000 0.938 249 N CB 0.787 39.361 38.487 0.145 0.000 1.128 249 N HN 0.207 nan 8.380 nan 0.000 0.448 250 E N 0.513 120.737 120.200 0.040 0.000 2.597 250 E HA 0.395 4.743 4.350 -0.002 0.000 0.235 250 E C 0.347 176.958 176.600 0.018 0.000 1.155 250 E CA -0.606 55.809 56.400 0.024 0.000 1.199 250 E CB -0.212 29.503 29.700 0.025 0.000 1.409 250 E HN 0.881 nan 8.360 nan 0.000 0.453 251 G N 0.841 109.637 108.800 -0.007 0.000 2.660 251 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.215 251 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.215 251 G C -0.947 173.949 174.900 -0.007 0.000 1.345 251 G CA -0.907 44.170 45.100 -0.038 0.000 0.877 251 G HN 0.224 nan 8.290 nan 0.000 0.549 252 L N -0.692 120.521 121.223 -0.018 0.000 2.469 252 L HA 0.869 5.207 4.340 -0.002 0.000 0.256 252 L C -0.227 176.671 176.870 0.046 0.000 1.006 252 L CA -0.786 54.049 54.840 -0.009 0.000 0.832 252 L CB 2.226 44.247 42.059 -0.064 0.000 1.421 252 L HN 1.084 nan 8.230 nan 0.000 0.410 253 F N -1.107 118.800 119.950 -0.071 0.000 2.593 253 F HA 0.948 5.475 4.527 -0.001 0.000 0.320 253 F C -0.741 174.893 175.800 -0.276 0.000 1.060 253 F CA -0.871 56.986 58.000 -0.239 0.000 0.940 253 F CB 1.970 40.789 39.000 -0.302 0.000 1.268 253 F HN 0.303 nan 8.300 nan 0.000 0.475 254 S N 2.738 118.246 115.700 -0.320 0.000 2.536 254 S HA 0.825 5.293 4.470 -0.002 0.000 0.287 254 S C -1.268 173.005 174.600 -0.544 0.000 1.101 254 S CA -0.714 57.292 58.200 -0.324 0.000 0.950 254 S CB 1.807 64.946 63.200 -0.101 0.000 1.056 254 S HN 0.965 nan 8.310 nan 0.000 0.481 255 L N -0.487 120.582 121.223 -0.256 0.000 2.434 255 L HA 0.961 5.300 4.340 -0.002 0.000 0.260 255 L C -1.428 175.517 176.870 0.125 0.000 0.983 255 L CA -0.890 53.809 54.840 -0.236 0.000 0.820 255 L CB 1.386 43.382 42.059 -0.105 0.000 1.361 255 L HN 0.388 nan 8.230 nan 0.000 0.410 256 V N 1.785 121.903 119.914 0.339 0.000 2.409 256 V HA 0.951 5.069 4.120 -0.002 0.000 0.291 256 V C 0.235 176.514 176.094 0.308 0.000 1.020 256 V CA 0.073 62.586 62.300 0.354 0.000 0.848 256 V CB 1.027 33.081 31.823 0.385 0.000 0.990 256 V HN 1.208 nan 8.190 nan 0.000 0.430 257 A N 4.840 127.804 122.820 0.240 0.000 2.423 257 A HA 0.983 5.301 4.320 -0.002 0.000 0.304 257 A C -0.716 177.027 177.584 0.265 0.000 1.104 257 A CA -0.889 51.274 52.037 0.210 0.000 0.757 257 A CB 1.915 20.956 19.000 0.067 0.000 1.313 257 A HN 0.682 nan 8.150 nan 0.000 0.423 258 R N 0.680 121.330 120.500 0.251 0.000 2.514 258 R HA 0.399 4.738 4.340 -0.002 0.000 0.301 258 R C -0.412 176.027 176.300 0.232 0.000 0.962 258 R CA -0.483 55.719 56.100 0.170 0.000 0.882 258 R CB 1.285 31.623 30.300 0.064 0.000 1.143 258 R HN 0.715 nan 8.270 nan 0.000 0.452 259 K N 4.415 124.910 120.400 0.157 0.000 2.339 259 K HA 0.160 4.478 4.320 -0.002 0.000 0.286 259 K C -0.270 176.279 176.600 -0.085 0.000 1.050 259 K CA -0.159 56.108 56.287 -0.033 0.000 0.956 259 K CB 0.440 32.882 32.500 -0.097 0.000 0.990 259 K HN 0.513 nan 8.250 nan 0.000 0.475 260 L N 0.000 121.149 121.223 -0.123 0.000 2.949 260 L HA 0.000 4.338 4.340 -0.002 0.000 0.249 260 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 260 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502