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 2p18_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRNYCTKTFG SAFSVTVVPT LKDNFSYLIN DHTTHTLAAV DVNADYKPIL DATA SEQUENCE TYIEEHLXXX XXXXXTYTFS TILSTHKHWD HSGGNAKLKA ELEAMNXXVP DATA SEQUENCE VVVVGGANDS IPAVTKPVRE GDRVQVGDLS VEVIDAPCHT RGHVLYKVQH DATA SEQUENCE PQHPNDGVAL FTGDTMFIAG IGAFFEGDEK DMCRAMEKVY HIHKGNDYAL DATA SEQUENCE DKVTFIFPGH EYTSGFMTFS EKTFPDRASD DLAFIQAQRA KYAAAVKTGD DATA SEQUENCE PSVPSSLAEE KRQNLFLRVA DPAFVAKMNQ GNAHALMMYL YNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 R N 2.641 123.163 120.500 0.036 0.000 2.234 2 R HA 0.642 4.983 4.340 0.002 0.000 0.324 2 R C -0.836 175.501 176.300 0.062 0.000 1.054 2 R CA -0.720 55.409 56.100 0.049 0.000 0.912 2 R CB 0.483 30.808 30.300 0.043 0.000 1.030 2 R HN 0.628 nan 8.270 nan 0.000 0.455 3 N N 2.376 121.100 118.700 0.039 0.000 2.495 3 N HA 0.108 4.849 4.740 0.002 0.000 0.280 3 N C -0.505 175.019 175.510 0.023 0.000 1.168 3 N CA -0.482 52.551 53.050 -0.028 0.000 0.978 3 N CB 0.662 39.056 38.487 -0.155 0.000 1.191 3 N HN 0.390 nan 8.380 nan 0.000 0.497 4 Y N -1.033 119.311 120.300 0.073 0.000 2.299 4 Y HA 0.556 5.107 4.550 0.002 0.000 0.335 4 Y C 0.618 176.526 175.900 0.014 0.000 1.287 4 Y CA -1.366 56.753 58.100 0.032 0.000 1.424 4 Y CB 0.374 38.844 38.460 0.016 0.000 1.326 4 Y HN 0.563 nan 8.280 nan 0.000 0.567 5 C N -0.284 119.095 119.300 0.133 0.000 3.239 5 C HA 0.843 5.304 4.460 0.002 0.000 0.317 5 C C -0.945 174.104 174.990 0.099 0.000 1.310 5 C CA -0.596 58.473 59.018 0.084 0.000 1.371 5 C CB 1.481 29.220 27.740 -0.001 0.000 1.714 5 C HN 1.018 nan 8.230 nan 0.000 0.473 6 T N 2.177 116.773 114.554 0.070 0.000 2.809 6 T HA 0.548 4.899 4.350 0.002 0.000 0.284 6 T C -0.780 173.906 174.700 -0.023 0.000 0.992 6 T CA -0.218 61.900 62.100 0.031 0.000 0.957 6 T CB 1.336 70.230 68.868 0.042 0.000 0.942 6 T HN 0.864 nan 8.240 nan 0.000 0.439 7 K N 2.497 122.878 120.400 -0.033 0.000 2.211 7 K HA 0.567 4.888 4.320 0.002 0.000 0.275 7 K C -0.541 175.876 176.600 -0.306 0.000 1.024 7 K CA -0.223 55.930 56.287 -0.223 0.000 0.887 7 K CB 0.698 33.080 32.500 -0.197 0.000 1.084 7 K HN 0.493 nan 8.250 nan 0.000 0.463 8 T N 4.565 118.855 114.554 -0.440 0.000 2.855 8 T HA 0.473 4.824 4.350 0.002 0.000 0.281 8 T C -0.932 173.380 174.700 -0.646 0.000 1.007 8 T CA -0.383 61.502 62.100 -0.358 0.000 1.009 8 T CB 0.306 69.099 68.868 -0.125 0.000 0.983 8 T HN 0.306 nan 8.240 nan 0.000 0.455 9 F N 2.539 122.184 119.950 -0.508 0.000 2.325 9 F HA 0.525 5.053 4.527 0.002 0.000 0.369 9 F C 1.410 177.035 175.800 -0.292 0.000 1.095 9 F CA -0.380 57.345 58.000 -0.458 0.000 1.082 9 F CB 0.392 38.863 39.000 -0.881 0.000 1.289 9 F HN 0.939 nan 8.300 nan 0.000 0.462 10 G N 2.115 110.876 108.800 -0.065 0.000 2.652 10 G HA2 -0.339 3.622 3.960 0.002 0.000 0.318 10 G HA3 -0.339 3.622 3.960 0.002 0.000 0.318 10 G C 0.974 175.834 174.900 -0.066 0.000 1.295 10 G CA 0.548 45.614 45.100 -0.057 0.000 0.999 10 G HN 0.521 nan 8.290 nan 0.000 0.548 11 S N 0.949 116.588 115.700 -0.101 0.000 2.557 11 S HA 0.515 4.986 4.470 0.002 0.000 0.223 11 S C 1.935 176.488 174.600 -0.078 0.000 0.969 11 S CA 1.066 59.243 58.200 -0.038 0.000 0.927 11 S CB 0.606 63.762 63.200 -0.074 0.000 0.806 11 S HN 1.181 nan 8.310 nan 0.000 0.489 12 A N 1.753 124.472 122.820 -0.167 0.000 1.871 12 A HA 0.557 4.878 4.320 0.002 0.000 0.211 12 A C 0.510 178.100 177.584 0.010 0.000 1.207 12 A CA 0.492 52.479 52.037 -0.084 0.000 0.620 12 A CB -0.082 18.970 19.000 0.087 0.000 0.860 12 A HN 0.591 nan 8.150 nan 0.000 0.450 13 F N -2.759 116.951 119.950 -0.400 0.000 2.817 13 F HA 0.634 5.162 4.527 0.002 0.000 0.317 13 F C -0.701 174.917 175.800 -0.303 0.000 1.168 13 F CA -0.529 57.153 58.000 -0.530 0.000 0.911 13 F CB 0.937 39.843 39.000 -0.156 0.000 1.337 13 F HN 0.145 nan 8.300 nan 0.000 0.464 14 S N 0.445 116.106 115.700 -0.065 0.000 2.618 14 S HA 0.877 5.348 4.470 0.002 0.000 0.277 14 S C -1.936 172.786 174.600 0.203 0.000 1.138 14 S CA -0.770 57.478 58.200 0.079 0.000 0.844 14 S CB 1.782 65.112 63.200 0.216 0.000 1.127 14 S HN 0.929 nan 8.310 nan 0.000 0.474 15 V N 1.728 121.735 119.914 0.155 0.000 2.483 15 V HA 0.527 4.649 4.120 0.002 0.000 0.297 15 V C -0.363 175.734 176.094 0.005 0.000 1.027 15 V CA -0.447 61.878 62.300 0.042 0.000 0.855 15 V CB 1.755 33.423 31.823 -0.257 0.000 0.995 15 V HN 1.044 nan 8.190 nan 0.000 0.424 16 T N 4.446 118.979 114.554 -0.036 0.000 2.744 16 T HA 0.393 4.744 4.350 0.002 0.000 0.291 16 T C -0.027 174.678 174.700 0.008 0.000 0.957 16 T CA -0.258 61.760 62.100 -0.137 0.000 1.002 16 T CB 1.324 69.846 68.868 -0.577 0.000 0.919 16 T HN 0.356 nan 8.240 nan 0.000 0.468 17 V N 5.098 125.064 119.914 0.087 0.000 2.405 17 V HA 0.191 4.312 4.120 0.002 0.000 0.264 17 V C 0.171 176.267 176.094 0.003 0.000 1.048 17 V CA -0.462 61.894 62.300 0.093 0.000 0.966 17 V CB 0.675 32.559 31.823 0.101 0.000 1.015 17 V HN 0.667 nan 8.190 nan 0.000 0.477 18 V N 8.722 128.588 119.914 -0.080 0.000 2.311 18 V HA 0.316 4.437 4.120 0.002 0.000 0.275 18 V C -2.043 174.091 176.094 0.068 0.000 1.022 18 V CA -1.887 60.411 62.300 -0.003 0.000 0.830 18 V CB 1.560 33.350 31.823 -0.054 0.000 1.012 18 V HN 0.705 nan 8.190 nan 0.000 0.452 19 P HA 0.225 nan 4.420 nan 0.000 0.271 19 P C -0.198 177.091 177.300 -0.018 0.000 1.226 19 P CA 0.323 63.470 63.100 0.079 0.000 0.765 19 P CB 0.852 32.608 31.700 0.092 0.000 0.835 20 T N 0.148 114.642 114.554 -0.101 0.000 2.906 20 T HA 0.607 4.958 4.350 0.002 0.000 0.295 20 T C 0.572 175.206 174.700 -0.110 0.000 1.075 20 T CA -0.830 61.217 62.100 -0.089 0.000 1.005 20 T CB 0.913 69.727 68.868 -0.090 0.000 1.136 20 T HN 0.283 nan 8.240 nan 0.000 0.498 21 L N -0.770 120.412 121.223 -0.068 0.000 6.780 21 L HA -0.285 4.056 4.340 0.002 0.000 0.053 21 L C 2.389 179.235 176.870 -0.041 0.000 1.778 21 L CA 1.580 56.394 54.840 -0.043 0.000 1.657 21 L CB -1.934 40.105 42.059 -0.034 0.000 2.738 21 L HN 0.951 nan 8.230 nan 0.000 1.065 22 K N -0.341 120.045 120.400 -0.024 0.000 2.141 22 K HA 0.041 4.362 4.320 0.002 0.000 0.202 22 K C 0.965 177.533 176.600 -0.053 0.000 1.045 22 K CA 1.649 57.926 56.287 -0.016 0.000 0.971 22 K CB -0.335 32.177 32.500 0.019 0.000 0.795 22 K HN 0.909 nan 8.250 nan 0.000 0.459 23 D N -1.572 118.790 120.400 -0.064 0.000 2.602 23 D HA 0.148 4.789 4.640 0.002 0.000 0.265 23 D C -0.593 175.502 176.300 -0.343 0.000 1.454 23 D CA -0.564 53.341 54.000 -0.158 0.000 0.795 23 D CB -0.697 40.097 40.800 -0.011 0.000 1.140 23 D HN 0.313 nan 8.370 nan 0.000 0.486 24 N N 0.030 118.521 118.700 -0.348 0.000 2.483 24 N HA 0.481 5.222 4.740 0.002 0.000 0.269 24 N C -1.065 174.062 175.510 -0.638 0.000 1.209 24 N CA 0.025 52.745 53.050 -0.550 0.000 0.969 24 N CB 0.699 38.933 38.487 -0.422 0.000 1.173 24 N HN 0.024 nan 8.380 nan 0.000 0.475 25 F N -0.048 119.742 119.950 -0.266 0.000 2.482 25 F HA 0.439 4.967 4.527 0.002 0.000 0.331 25 F C 0.299 175.840 175.800 -0.432 0.000 1.115 25 F CA -0.772 57.025 58.000 -0.339 0.000 0.955 25 F CB 1.571 40.379 39.000 -0.320 0.000 1.136 25 F HN 0.265 nan 8.300 nan 0.000 0.452 26 S N 1.833 117.374 115.700 -0.266 0.000 2.681 26 S HA 0.673 5.144 4.470 0.002 0.000 0.299 26 S C -1.431 172.868 174.600 -0.502 0.000 1.113 26 S CA -0.667 57.384 58.200 -0.249 0.000 1.013 26 S CB 1.362 64.504 63.200 -0.098 0.000 1.076 26 S HN 0.436 nan 8.310 nan 0.000 0.534 27 Y N 0.287 120.616 120.300 0.050 0.000 2.512 27 Y HA 0.628 5.179 4.550 0.002 0.000 0.348 27 Y C -0.730 175.107 175.900 -0.104 0.000 0.990 27 Y CA -1.000 57.097 58.100 -0.006 0.000 1.033 27 Y CB 1.335 39.842 38.460 0.079 0.000 1.259 27 Y HN 0.436 nan 8.280 nan 0.000 0.461 28 L N 3.965 125.195 121.223 0.011 0.000 2.319 28 L HA 0.611 4.952 4.340 0.002 0.000 0.281 28 L C -1.205 175.624 176.870 -0.068 0.000 1.005 28 L CA -0.329 54.453 54.840 -0.097 0.000 0.828 28 L CB 0.503 42.466 42.059 -0.161 0.000 1.227 28 L HN 0.522 nan 8.230 nan 0.000 0.415 29 I N 4.837 125.350 120.570 -0.096 0.000 2.395 29 I HA 0.293 4.464 4.170 0.002 0.000 0.289 29 I C -0.044 176.070 176.117 -0.006 0.000 1.023 29 I CA -0.144 61.148 61.300 -0.014 0.000 1.350 29 I CB 0.899 38.848 38.000 -0.084 0.000 1.409 29 I HN 0.609 nan 8.210 nan 0.000 0.507 30 N N 4.958 123.738 118.700 0.133 0.000 2.531 30 N HA 0.128 4.869 4.740 0.002 0.000 0.268 30 N C -1.245 174.448 175.510 0.305 0.000 1.023 30 N CA -0.605 52.565 53.050 0.201 0.000 0.896 30 N CB 1.139 39.780 38.487 0.257 0.000 1.233 30 N HN 0.436 nan 8.380 nan 0.000 0.512 31 D N 1.845 122.377 120.400 0.221 0.000 2.352 31 D HA 0.085 4.726 4.640 0.002 0.000 0.245 31 D C 0.952 177.423 176.300 0.285 0.000 1.224 31 D CA 0.209 54.331 54.000 0.203 0.000 0.879 31 D CB 0.250 41.096 40.800 0.077 0.000 1.057 31 D HN 0.588 nan 8.370 nan 0.000 0.491 32 H N 1.387 120.549 119.070 0.154 0.000 2.491 32 H HA -0.077 4.480 4.556 0.002 0.000 0.290 32 H C 1.727 176.967 175.328 -0.147 0.000 1.050 32 H CA 1.251 57.338 56.048 0.064 0.000 1.309 32 H CB 0.423 30.243 29.762 0.096 0.000 1.392 32 H HN 0.485 nan 8.280 nan 0.000 0.554 33 T N -1.824 112.760 114.554 0.050 0.000 3.043 33 T HA -0.072 4.279 4.350 0.002 0.000 0.263 33 T C 1.904 176.514 174.700 -0.150 0.000 1.094 33 T CA 1.210 63.299 62.100 -0.018 0.000 1.127 33 T CB -0.059 68.893 68.868 0.140 0.000 0.905 33 T HN 0.418 nan 8.240 nan 0.000 0.490 34 T N -2.145 112.302 114.554 -0.179 0.000 3.058 34 T HA 0.173 4.524 4.350 0.002 0.000 0.278 34 T C 0.148 174.771 174.700 -0.130 0.000 0.974 34 T CA -0.164 61.847 62.100 -0.148 0.000 0.893 34 T CB -0.300 68.557 68.868 -0.018 0.000 1.138 34 T HN 0.485 nan 8.240 nan 0.000 0.529 35 H N 1.135 120.258 119.070 0.089 0.000 2.677 35 H HA -0.109 4.448 4.556 0.002 0.000 0.321 35 H C -0.722 174.724 175.328 0.196 0.000 1.171 35 H CA 1.139 57.248 56.048 0.101 0.000 1.139 35 H CB -2.542 27.069 29.762 -0.252 0.000 1.515 35 H HN 0.443 nan 8.280 nan 0.000 0.423 36 T N 1.796 116.482 114.554 0.220 0.000 2.824 36 T HA 0.680 5.031 4.350 0.002 0.000 0.280 36 T C 1.065 175.821 174.700 0.093 0.000 0.995 36 T CA -0.745 61.442 62.100 0.145 0.000 1.009 36 T CB 1.999 70.906 68.868 0.065 0.000 0.955 36 T HN 0.159 nan 8.240 nan 0.000 0.452 37 L N 2.130 123.349 121.223 -0.005 0.000 2.346 37 L HA 0.881 5.222 4.340 0.002 0.000 0.274 37 L C -0.123 176.569 176.870 -0.295 0.000 1.007 37 L CA -1.097 53.593 54.840 -0.250 0.000 0.818 37 L CB 1.752 43.460 42.059 -0.585 0.000 1.284 37 L HN 0.727 nan 8.230 nan 0.000 0.424 38 A N 1.778 124.413 122.820 -0.309 0.000 2.449 38 A HA 0.918 5.239 4.320 0.002 0.000 0.302 38 A C -1.029 176.448 177.584 -0.178 0.000 1.048 38 A CA -0.487 51.455 52.037 -0.159 0.000 0.708 38 A CB 1.848 20.755 19.000 -0.154 0.000 1.274 38 A HN 0.746 nan 8.150 nan 0.000 0.410 39 A N 0.924 123.766 122.820 0.038 0.000 2.337 39 A HA 0.739 5.060 4.320 0.002 0.000 0.329 39 A C -0.738 176.795 177.584 -0.085 0.000 1.146 39 A CA -0.487 51.566 52.037 0.027 0.000 0.800 39 A CB 1.087 20.241 19.000 0.257 0.000 1.220 39 A HN 1.295 nan 8.150 nan 0.000 0.472 40 V N 2.038 121.891 119.914 -0.101 0.000 2.495 40 V HA 0.428 4.549 4.120 0.002 0.000 0.298 40 V C -0.748 175.378 176.094 0.053 0.000 1.031 40 V CA -0.356 61.876 62.300 -0.115 0.000 0.871 40 V CB 1.222 32.859 31.823 -0.310 0.000 0.988 40 V HN 1.001 nan 8.190 nan 0.000 0.432 41 D N 2.244 122.684 120.400 0.068 0.000 2.828 41 D HA -0.131 4.510 4.640 0.002 0.000 0.241 41 D C -0.219 176.074 176.300 -0.012 0.000 1.142 41 D CA 0.602 54.663 54.000 0.102 0.000 0.755 41 D CB -0.668 40.300 40.800 0.279 0.000 1.014 41 D HN 0.308 nan 8.370 nan 0.000 0.420 42 V N 1.400 121.284 119.914 -0.049 0.000 2.427 42 V HA 0.293 4.414 4.120 0.002 0.000 0.268 42 V C 0.979 176.985 176.094 -0.148 0.000 1.046 42 V CA -0.439 61.816 62.300 -0.075 0.000 0.970 42 V CB 1.134 32.901 31.823 -0.094 0.000 1.001 42 V HN 0.427 nan 8.190 nan 0.000 0.476 43 N N 4.753 123.375 118.700 -0.129 0.000 2.776 43 N HA 0.580 5.321 4.740 0.002 0.000 0.319 43 N C 1.092 176.549 175.510 -0.088 0.000 1.316 43 N CA -0.197 52.728 53.050 -0.209 0.000 0.890 43 N CB 0.669 39.035 38.487 -0.202 0.000 1.165 43 N HN 0.376 nan 8.380 nan 0.000 0.596 44 A N -1.393 121.363 122.820 -0.106 0.000 2.019 44 A HA -0.116 4.205 4.320 0.002 0.000 0.219 44 A C 0.709 178.320 177.584 0.046 0.000 1.164 44 A CA 1.748 53.810 52.037 0.041 0.000 0.644 44 A CB -0.954 18.103 19.000 0.095 0.000 0.805 44 A HN 0.729 nan 8.150 nan 0.000 0.449 45 D N -0.677 119.719 120.400 -0.007 0.000 2.631 45 D HA 0.255 4.896 4.640 0.002 0.000 0.227 45 D C 0.486 176.763 176.300 -0.038 0.000 1.146 45 D CA -0.522 53.438 54.000 -0.067 0.000 1.009 45 D CB -0.421 40.350 40.800 -0.049 0.000 1.057 45 D HN 0.585 nan 8.370 nan 0.000 0.509 46 Y N -0.166 120.108 120.300 -0.043 0.000 2.478 46 Y HA 0.350 4.901 4.550 0.002 0.000 0.261 46 Y C 1.664 177.563 175.900 -0.001 0.000 1.127 46 Y CA -0.211 57.869 58.100 -0.034 0.000 1.288 46 Y CB -0.055 38.373 38.460 -0.052 0.000 1.084 46 Y HN -0.090 nan 8.280 nan 0.000 0.530 47 K N 1.048 121.249 120.400 -0.332 0.000 2.152 47 K HA -0.080 4.241 4.320 0.002 0.000 0.206 47 K C -0.819 175.773 176.600 -0.013 0.000 1.048 47 K CA 1.636 57.811 56.287 -0.185 0.000 0.933 47 K CB -1.157 31.189 32.500 -0.257 0.000 0.721 47 K HN 0.337 nan 8.250 nan 0.000 0.447 48 P HA -0.144 nan 4.420 nan 0.000 0.219 48 P C 1.137 178.502 177.300 0.108 0.000 1.146 48 P CA 1.108 64.242 63.100 0.057 0.000 0.808 48 P CB -0.009 31.720 31.700 0.047 0.000 0.779 49 I N -1.384 119.259 120.570 0.121 0.000 2.179 49 I HA -0.225 3.946 4.170 0.002 0.000 0.242 49 I C 2.281 178.520 176.117 0.204 0.000 1.088 49 I CA 1.400 62.796 61.300 0.161 0.000 1.357 49 I CB -0.779 37.336 38.000 0.192 0.000 1.051 49 I HN -0.091 nan 8.210 nan 0.000 0.409 50 L N 0.150 121.488 121.223 0.192 0.000 2.046 50 L HA -0.198 4.143 4.340 0.002 0.000 0.208 50 L C 2.674 179.601 176.870 0.095 0.000 1.077 50 L CA 1.571 56.506 54.840 0.159 0.000 0.747 50 L CB -1.083 41.063 42.059 0.146 0.000 0.896 50 L HN 0.279 nan 8.230 nan 0.000 0.432 51 T N -1.168 113.435 114.554 0.081 0.000 2.746 51 T HA -0.265 4.086 4.350 0.002 0.000 0.267 51 T C 1.687 176.406 174.700 0.031 0.000 1.039 51 T CA 1.561 63.687 62.100 0.043 0.000 1.142 51 T CB -0.394 68.502 68.868 0.047 0.000 0.866 51 T HN 0.339 nan 8.240 nan 0.000 0.444 52 Y N 1.837 122.129 120.300 -0.013 0.000 2.145 52 Y HA -0.103 4.448 4.550 0.002 0.000 0.286 52 Y C 2.017 177.902 175.900 -0.025 0.000 1.145 52 Y CA 1.078 59.161 58.100 -0.028 0.000 1.148 52 Y CB -0.491 37.918 38.460 -0.085 0.000 0.981 52 Y HN 0.169 nan 8.280 nan 0.000 0.507 53 I N 0.437 120.979 120.570 -0.047 0.000 2.423 53 I HA -0.242 3.929 4.170 0.002 0.000 0.254 53 I C 2.472 178.473 176.117 -0.193 0.000 1.151 53 I CA 1.623 62.832 61.300 -0.151 0.000 1.421 53 I CB -0.797 37.192 38.000 -0.019 0.000 1.079 53 I HN 0.524 nan 8.210 nan 0.000 0.431 54 E N 0.801 120.913 120.200 -0.146 0.000 2.244 54 E HA 0.028 4.379 4.350 0.002 0.000 0.196 54 E C 2.067 178.559 176.600 -0.180 0.000 0.939 54 E CA 0.865 57.191 56.400 -0.123 0.000 0.884 54 E CB -0.740 28.926 29.700 -0.056 0.000 0.850 54 E HN 0.550 nan 8.360 nan 0.000 0.481 55 E N 1.106 121.161 120.200 -0.241 0.000 2.021 55 E HA -0.295 4.056 4.350 0.002 0.000 0.200 55 E C 2.018 178.287 176.600 -0.552 0.000 1.015 55 E CA 1.799 57.934 56.400 -0.443 0.000 0.824 55 E CB -1.039 28.291 29.700 -0.616 0.000 0.762 55 E HN 0.795 nan 8.360 nan 0.000 0.454 56 H N -1.371 117.369 119.070 -0.550 0.000 2.465 56 H HA 0.238 4.795 4.556 0.002 0.000 0.289 56 H C 0.483 175.600 175.328 -0.352 0.000 1.022 56 H CA 0.400 56.132 56.048 -0.527 0.000 1.340 56 H CB 0.258 29.489 29.762 -0.885 0.000 1.437 56 H HN 0.221 nan 8.280 nan 0.000 0.539 67 Y N 1.052 121.361 120.300 0.015 0.000 2.457 67 Y HA 0.683 5.234 4.550 0.002 0.000 0.333 67 Y C 0.766 176.718 175.900 0.087 0.000 1.119 67 Y CA -0.392 57.748 58.100 0.067 0.000 1.143 67 Y CB 2.353 40.843 38.460 0.050 0.000 1.230 67 Y HN 0.580 nan 8.280 nan 0.000 0.469 68 T N 3.550 118.269 114.554 0.276 0.000 2.791 68 T HA 0.269 4.620 4.350 0.002 0.000 0.288 68 T C -1.078 173.766 174.700 0.240 0.000 0.999 68 T CA -0.502 61.723 62.100 0.208 0.000 0.952 68 T CB 0.006 68.958 68.868 0.140 0.000 0.938 68 T HN 0.494 nan 8.240 nan 0.000 0.444 69 F N 3.977 123.969 119.950 0.070 0.000 2.384 69 F HA 0.260 4.788 4.527 0.002 0.000 0.359 69 F C 1.449 177.249 175.800 0.000 0.000 1.143 69 F CA -0.628 57.391 58.000 0.032 0.000 1.216 69 F CB 0.444 39.455 39.000 0.018 0.000 1.512 69 F HN 0.689 nan 8.300 nan 0.000 0.573 70 S N 1.413 117.316 115.700 0.338 0.000 2.483 70 S HA 0.175 4.646 4.470 0.002 0.000 0.221 70 S C 0.423 175.082 174.600 0.099 0.000 1.030 70 S CA 0.073 58.364 58.200 0.151 0.000 0.925 70 S CB 0.291 63.539 63.200 0.081 0.000 0.795 70 S HN 0.401 nan 8.310 nan 0.000 0.511 71 T N 1.968 116.611 114.554 0.147 0.000 2.916 71 T HA 0.645 4.996 4.350 0.002 0.000 0.298 71 T C -1.023 173.712 174.700 0.060 0.000 1.031 71 T CA -0.518 61.604 62.100 0.036 0.000 0.993 71 T CB 1.729 70.570 68.868 -0.045 0.000 1.045 71 T HN 0.218 nan 8.240 nan 0.000 0.454 72 I N 3.118 123.666 120.570 -0.035 0.000 2.433 72 I HA 0.506 4.677 4.170 0.002 0.000 0.292 72 I C -1.155 174.876 176.117 -0.143 0.000 1.001 72 I CA -0.977 60.283 61.300 -0.066 0.000 1.119 72 I CB 1.613 39.557 38.000 -0.093 0.000 1.289 72 I HN 0.322 nan 8.210 nan 0.000 0.438 73 L N 5.249 126.344 121.223 -0.213 0.000 2.362 73 L HA 0.500 4.841 4.340 0.002 0.000 0.275 73 L C -0.340 176.463 176.870 -0.113 0.000 0.998 73 L CA -0.116 54.528 54.840 -0.326 0.000 0.820 73 L CB 1.940 43.512 42.059 -0.811 0.000 1.270 73 L HN 0.452 nan 8.230 nan 0.000 0.415 74 S N -0.573 115.163 115.700 0.061 0.000 2.478 74 S HA 0.300 4.771 4.470 0.002 0.000 0.312 74 S C 1.000 175.774 174.600 0.291 0.000 1.094 74 S CA -0.402 57.882 58.200 0.141 0.000 1.081 74 S CB 1.620 64.849 63.200 0.048 0.000 1.007 74 S HN 0.822 nan 8.310 nan 0.000 0.475 75 T N -0.621 114.083 114.554 0.250 0.000 2.904 75 T HA -0.049 4.302 4.350 0.002 0.000 0.267 75 T C 0.614 175.165 174.700 -0.247 0.000 1.059 75 T CA 1.015 63.135 62.100 0.033 0.000 1.137 75 T CB -0.451 68.450 68.868 0.055 0.000 0.879 75 T HN 0.868 nan 8.240 nan 0.000 0.467 76 H N -0.500 118.359 119.070 -0.352 0.000 2.967 76 H HA 0.356 4.913 4.556 0.002 0.000 0.318 76 H C 0.378 175.639 175.328 -0.111 0.000 1.375 76 H CA -0.621 55.222 56.048 -0.342 0.000 1.132 76 H CB 1.143 30.553 29.762 -0.587 0.000 1.848 76 H HN 0.155 nan 8.280 nan 0.000 0.524 77 K N -0.014 120.343 120.400 -0.073 0.000 2.365 77 K HA 0.018 4.339 4.320 0.002 0.000 0.199 77 K C -0.086 176.582 176.600 0.113 0.000 1.045 77 K CA 0.302 56.599 56.287 0.017 0.000 0.962 77 K CB -0.321 32.229 32.500 0.083 0.000 0.759 77 K HN 0.512 nan 8.250 nan 0.000 0.469 78 H N -0.123 118.956 119.070 0.015 0.000 3.038 78 H HA -0.119 4.438 4.556 0.002 0.000 0.338 78 H C 0.369 175.850 175.328 0.255 0.000 1.041 78 H CA -0.378 55.792 56.048 0.204 0.000 1.394 78 H CB 0.560 30.521 29.762 0.332 0.000 1.357 78 H HN 0.305 nan 8.280 nan 0.000 0.600 79 W N 3.508 124.952 121.300 0.241 0.000 2.392 79 W HA -0.169 4.492 4.660 0.002 0.000 0.279 79 W C 1.112 177.703 176.519 0.119 0.000 1.225 79 W CA 1.350 58.778 57.345 0.139 0.000 1.233 79 W CB 0.102 29.623 29.460 0.101 0.000 1.122 79 W HN 0.811 nan 8.180 nan 0.000 0.561 80 D N -2.027 118.520 120.400 0.245 0.000 2.363 80 D HA -0.156 4.485 4.640 0.002 0.000 0.226 80 D C 1.153 177.265 176.300 -0.312 0.000 1.020 80 D CA 0.931 54.932 54.000 0.002 0.000 0.892 80 D CB -0.896 39.965 40.800 0.102 0.000 0.900 80 D HN 0.407 nan 8.370 nan 0.000 0.531 81 H N -0.663 118.363 119.070 -0.074 0.000 3.457 81 H HA 0.148 4.705 4.556 0.002 0.000 0.255 81 H C 1.182 176.402 175.328 -0.179 0.000 1.082 81 H CA 0.730 56.701 56.048 -0.128 0.000 1.189 81 H CB 0.980 30.619 29.762 -0.204 0.000 1.511 81 H HN 0.221 nan 8.280 nan 0.000 0.527 82 S N -0.392 115.218 115.700 -0.150 0.000 2.604 82 S HA 0.108 4.579 4.470 0.002 0.000 0.235 82 S C 1.990 176.233 174.600 -0.596 0.000 1.043 82 S CA 0.330 58.383 58.200 -0.245 0.000 0.997 82 S CB 0.233 63.367 63.200 -0.109 0.000 0.956 82 S HN 0.248 nan 8.310 nan 0.000 0.535 83 G N 1.335 109.501 108.800 -1.057 0.000 2.586 83 G HA2 0.246 4.207 3.960 0.002 0.000 0.215 83 G HA3 0.246 4.207 3.960 0.002 0.000 0.215 83 G C 1.005 175.381 174.900 -0.874 0.000 1.128 83 G CA 0.627 44.517 45.100 -2.018 0.000 0.774 83 G HN 0.670 nan 8.290 nan 0.000 0.543 84 G N -0.277 108.228 108.800 -0.491 0.000 3.192 84 G HA2 0.045 4.006 3.960 0.002 0.000 0.239 84 G HA3 0.045 4.006 3.960 0.002 0.000 0.239 84 G C 1.291 175.975 174.900 -0.360 0.000 1.084 84 G CA 0.108 45.030 45.100 -0.297 0.000 0.784 84 G HN 0.193 nan 8.290 nan 0.000 0.540 85 N N 2.312 120.829 118.700 -0.305 0.000 2.018 85 N HA -0.176 4.565 4.740 0.002 0.000 0.196 85 N C 2.527 177.903 175.510 -0.223 0.000 1.043 85 N CA 1.759 54.667 53.050 -0.237 0.000 0.856 85 N CB -0.548 37.838 38.487 -0.167 0.000 1.042 85 N HN 0.277 nan 8.380 nan 0.000 0.423 86 A N 1.066 123.789 122.820 -0.163 0.000 1.883 86 A HA -0.164 4.157 4.320 0.002 0.000 0.217 86 A C 2.151 179.641 177.584 -0.156 0.000 1.186 86 A CA 1.652 53.622 52.037 -0.112 0.000 0.624 86 A CB -0.433 18.550 19.000 -0.028 0.000 0.822 86 A HN 0.301 nan 8.150 nan 0.000 0.444 87 K N -1.121 119.157 120.400 -0.204 0.000 2.025 87 K HA -0.052 4.269 4.320 0.002 0.000 0.207 87 K C 1.958 178.290 176.600 -0.447 0.000 1.049 87 K CA 1.277 57.423 56.287 -0.234 0.000 0.933 87 K CB -0.333 32.092 32.500 -0.125 0.000 0.714 87 K HN 0.376 nan 8.250 nan 0.000 0.438 88 L N 2.079 122.860 121.223 -0.736 0.000 2.056 88 L HA -0.154 4.187 4.340 0.002 0.000 0.207 88 L C 2.224 178.832 176.870 -0.437 0.000 1.078 88 L CA 1.797 56.199 54.840 -0.731 0.000 0.749 88 L CB -0.393 41.224 42.059 -0.737 0.000 0.901 88 L HN 0.022 nan 8.230 nan 0.000 0.433 89 K N -0.564 119.631 120.400 -0.341 0.000 2.063 89 K HA -0.202 4.119 4.320 0.002 0.000 0.208 89 K C 1.986 178.470 176.600 -0.193 0.000 1.048 89 K CA 1.495 57.632 56.287 -0.251 0.000 0.928 89 K CB -0.283 32.108 32.500 -0.182 0.000 0.713 89 K HN 0.441 nan 8.250 nan 0.000 0.442 90 A N 1.519 124.241 122.820 -0.163 0.000 1.908 90 A HA -0.198 4.123 4.320 0.002 0.000 0.218 90 A C 1.820 179.344 177.584 -0.100 0.000 1.181 90 A CA 1.728 53.703 52.037 -0.104 0.000 0.627 90 A CB -0.554 18.403 19.000 -0.072 0.000 0.818 90 A HN 0.481 nan 8.150 nan 0.000 0.445 91 E N -1.827 118.296 120.200 -0.128 0.000 2.233 91 E HA -0.197 4.154 4.350 0.002 0.000 0.199 91 E C 1.325 177.878 176.600 -0.078 0.000 1.004 91 E CA 1.549 57.900 56.400 -0.083 0.000 0.819 91 E CB -0.023 29.643 29.700 -0.056 0.000 0.738 91 E HN 0.530 nan 8.360 nan 0.000 0.478 92 L N -1.580 119.576 121.223 -0.113 0.000 1.978 92 L HA 0.049 4.390 4.340 0.002 0.000 0.210 92 L C 1.367 178.167 176.870 -0.117 0.000 1.184 92 L CA 0.426 55.160 54.840 -0.177 0.000 1.208 92 L CB 0.309 42.170 42.059 -0.331 0.000 2.497 92 L HN -0.205 nan 8.230 nan 0.000 0.519 93 E N 0.187 120.325 120.200 -0.103 0.000 2.158 93 E HA 0.004 4.355 4.350 0.002 0.000 0.191 93 E C 1.889 178.465 176.600 -0.040 0.000 0.982 93 E CA 0.970 57.332 56.400 -0.063 0.000 0.823 93 E CB 0.019 29.682 29.700 -0.062 0.000 0.766 93 E HN 0.543 nan 8.360 nan 0.000 0.468 94 A N 1.679 124.475 122.820 -0.040 0.000 1.969 94 A HA -0.134 4.187 4.320 0.002 0.000 0.218 94 A C 2.184 179.760 177.584 -0.013 0.000 1.169 94 A CA 1.320 53.344 52.037 -0.023 0.000 0.635 94 A CB -0.491 18.497 19.000 -0.019 0.000 0.810 94 A HN 0.339 nan 8.150 nan 0.000 0.445 95 M N -2.732 116.858 119.600 -0.016 0.000 2.428 95 M HA 0.329 4.810 4.480 0.002 0.000 0.239 95 M C 0.392 176.698 176.300 0.009 0.000 1.121 95 M CA 0.755 56.056 55.300 0.000 0.000 1.019 95 M CB -0.452 32.153 32.600 0.008 0.000 1.485 95 M HN 0.329 nan 8.290 nan 0.000 0.484 100 P HA 0.484 nan 4.420 nan 0.000 0.271 100 P C -0.558 176.730 177.300 -0.020 0.000 1.233 100 P CA 0.036 63.127 63.100 -0.015 0.000 0.764 100 P CB 1.292 32.985 31.700 -0.012 0.000 0.825 101 V N 4.499 124.388 119.914 -0.042 0.000 2.432 101 V HA 0.082 4.203 4.120 0.002 0.000 0.271 101 V C 0.617 176.679 176.094 -0.053 0.000 1.046 101 V CA -0.525 61.740 62.300 -0.058 0.000 0.945 101 V CB 1.471 33.225 31.823 -0.115 0.000 0.992 101 V HN 0.344 nan 8.190 nan 0.000 0.471 102 V N 6.405 126.294 119.914 -0.042 0.000 2.439 102 V HA 0.356 4.477 4.120 0.002 0.000 0.282 102 V C -0.008 176.052 176.094 -0.058 0.000 1.039 102 V CA -0.374 61.901 62.300 -0.043 0.000 0.913 102 V CB 1.904 33.706 31.823 -0.036 0.000 0.983 102 V HN 0.611 nan 8.190 nan 0.000 0.460 103 V N 6.254 126.134 119.914 -0.055 0.000 2.334 103 V HA 0.387 4.508 4.120 0.002 0.000 0.281 103 V C -0.094 175.974 176.094 -0.043 0.000 1.016 103 V CA -0.551 61.712 62.300 -0.061 0.000 0.832 103 V CB 1.622 33.408 31.823 -0.061 0.000 0.999 103 V HN 0.591 nan 8.190 nan 0.000 0.439 104 V N 4.166 124.044 119.914 -0.059 0.000 2.439 104 V HA 0.927 5.048 4.120 0.002 0.000 0.282 104 V C 0.695 176.821 176.094 0.052 0.000 1.039 104 V CA 0.051 62.336 62.300 -0.024 0.000 0.913 104 V CB 1.443 33.207 31.823 -0.098 0.000 0.983 104 V HN 1.001 nan 8.190 nan 0.000 0.460 105 G N 2.217 111.077 108.800 0.099 0.000 2.698 105 G HA2 0.577 4.538 3.960 0.002 0.000 0.293 105 G HA3 0.577 4.538 3.960 0.002 0.000 0.293 105 G C -0.245 174.717 174.900 0.103 0.000 1.437 105 G CA -0.290 44.886 45.100 0.127 0.000 0.852 105 G HN 0.995 nan 8.290 nan 0.000 0.499 106 G N -0.186 108.660 108.800 0.076 0.000 2.272 106 G HA2 0.522 4.483 3.960 0.002 0.000 0.247 106 G HA3 0.522 4.483 3.960 0.002 0.000 0.247 106 G C 1.329 176.250 174.900 0.036 0.000 1.272 106 G CA 0.838 45.960 45.100 0.037 0.000 0.921 106 G HN 1.474 nan 8.290 nan 0.000 0.495 107 A N 3.184 126.022 122.820 0.031 0.000 1.948 107 A HA -0.150 4.171 4.320 0.002 0.000 0.220 107 A C 2.093 179.692 177.584 0.026 0.000 1.177 107 A CA 1.585 53.638 52.037 0.027 0.000 0.636 107 A CB -0.136 18.877 19.000 0.021 0.000 0.815 107 A HN 0.605 nan 8.150 nan 0.000 0.449 108 N N -0.439 118.275 118.700 0.024 0.000 2.336 108 N HA 0.018 4.759 4.740 0.002 0.000 0.189 108 N C 0.021 175.550 175.510 0.032 0.000 1.113 108 N CA 0.535 53.600 53.050 0.025 0.000 0.858 108 N CB 0.230 38.729 38.487 0.020 0.000 0.970 108 N HN 0.369 nan 8.380 nan 0.000 0.471 109 D N 0.026 120.447 120.400 0.036 0.000 2.369 109 D HA 0.111 4.752 4.640 0.002 0.000 0.211 109 D C -0.284 176.046 176.300 0.050 0.000 1.077 109 D CA 0.108 54.134 54.000 0.043 0.000 0.842 109 D CB 0.184 41.007 40.800 0.039 0.000 0.947 109 D HN -0.189 nan 8.370 nan 0.000 0.509 110 S N 0.244 115.971 115.700 0.045 0.000 3.524 110 S HA -0.217 4.254 4.470 0.002 0.000 0.377 110 S C 0.427 175.063 174.600 0.061 0.000 0.949 110 S CA 0.072 58.301 58.200 0.049 0.000 1.264 110 S CB -1.523 61.706 63.200 0.049 0.000 0.918 110 S HN 0.356 nan 8.310 nan 0.000 0.517 111 I N 1.890 122.492 120.570 0.053 0.000 2.556 111 I HA 0.142 4.313 4.170 0.002 0.000 0.284 111 I C -1.715 174.437 176.117 0.058 0.000 1.114 111 I CA -2.168 59.166 61.300 0.057 0.000 1.418 111 I CB 0.433 38.457 38.000 0.040 0.000 1.394 111 I HN 0.044 nan 8.210 nan 0.000 0.552 112 P HA -0.080 nan 4.420 nan 0.000 0.260 112 P C 0.331 177.646 177.300 0.026 0.000 1.172 112 P CA 0.615 63.767 63.100 0.087 0.000 0.760 112 P CB 0.528 32.317 31.700 0.148 0.000 0.773 113 A N 1.660 124.494 122.820 0.023 0.000 3.172 113 A HA -0.183 4.138 4.320 0.002 0.000 0.263 113 A C 0.549 178.125 177.584 -0.014 0.000 1.215 113 A CA 0.687 52.721 52.037 -0.006 0.000 1.065 113 A CB -2.446 16.534 19.000 -0.034 0.000 1.148 113 A HN 0.380 nan 8.150 nan 0.000 0.904 114 V N 1.195 121.109 119.914 0.000 0.000 2.599 114 V HA 0.285 4.406 4.120 0.002 0.000 0.300 114 V C 1.801 177.894 176.094 -0.003 0.000 1.034 114 V CA 1.465 63.765 62.300 -0.001 0.000 1.115 114 V CB 1.149 32.981 31.823 0.015 0.000 0.934 114 V HN 1.108 nan 8.190 nan 0.000 0.485 115 T N 0.692 115.240 114.554 -0.010 0.000 2.959 115 T HA 0.213 4.564 4.350 0.002 0.000 0.254 115 T C 0.524 175.221 174.700 -0.006 0.000 1.003 115 T CA -0.248 61.846 62.100 -0.010 0.000 0.950 115 T CB 0.191 69.048 68.868 -0.019 0.000 1.090 115 T HN 0.366 nan 8.240 nan 0.000 0.503 116 K N 3.663 124.061 120.400 -0.003 0.000 2.579 116 K HA 0.461 4.782 4.320 0.002 0.000 0.225 116 K C -3.130 173.482 176.600 0.020 0.000 0.992 116 K CA -2.640 53.650 56.287 0.004 0.000 1.018 116 K CB 1.308 33.806 32.500 -0.005 0.000 1.249 116 K HN 0.062 nan 8.250 nan 0.000 0.489 117 P HA 0.078 nan 4.420 nan 0.000 0.276 117 P C -0.503 176.819 177.300 0.037 0.000 1.230 117 P CA -0.448 62.671 63.100 0.032 0.000 0.776 117 P CB 1.141 32.855 31.700 0.024 0.000 0.888 118 V N 1.491 121.436 119.914 0.051 0.000 3.001 118 V HA 0.766 4.887 4.120 0.002 0.000 0.314 118 V C -0.250 175.864 176.094 0.034 0.000 1.099 118 V CA -1.071 61.260 62.300 0.052 0.000 0.989 118 V CB 2.392 34.272 31.823 0.095 0.000 1.040 118 V HN 0.447 nan 8.190 nan 0.000 0.434 119 R N 0.172 120.686 120.500 0.023 0.000 2.855 119 R HA 0.531 4.872 4.340 0.002 0.000 0.266 119 R C -1.004 175.299 176.300 0.005 0.000 1.034 119 R CA -0.948 55.157 56.100 0.009 0.000 0.944 119 R CB 1.755 32.060 30.300 0.007 0.000 1.219 119 R HN 0.971 nan 8.270 nan 0.000 0.474 120 E N 0.264 120.461 120.200 -0.005 0.000 2.608 120 E HA 0.042 4.393 4.350 0.002 0.000 0.259 120 E C 0.764 177.363 176.600 -0.002 0.000 0.951 120 E CA 1.996 58.392 56.400 -0.008 0.000 0.945 120 E CB 0.123 29.815 29.700 -0.012 0.000 0.916 120 E HN 0.686 nan 8.360 nan 0.000 0.477 121 G N 3.744 112.544 108.800 0.000 0.000 2.241 121 G HA2 -0.268 3.693 3.960 0.002 0.000 0.244 121 G HA3 -0.268 3.693 3.960 0.002 0.000 0.244 121 G C -0.139 174.765 174.900 0.007 0.000 0.998 121 G CA 0.061 45.162 45.100 0.002 0.000 0.621 121 G HN 0.662 nan 8.290 nan 0.000 0.519 122 D N 0.537 120.946 120.400 0.014 0.000 2.423 122 D HA 0.462 5.103 4.640 0.002 0.000 0.238 122 D C 0.782 177.097 176.300 0.025 0.000 1.142 122 D CA 0.378 54.390 54.000 0.019 0.000 0.884 122 D CB 0.679 41.497 40.800 0.030 0.000 1.199 122 D HN 0.518 nan 8.370 nan 0.000 0.438 123 R N 0.896 121.403 120.500 0.013 0.000 2.744 123 R HA 0.603 4.944 4.340 0.002 0.000 0.279 123 R C -1.398 174.898 176.300 -0.008 0.000 0.977 123 R CA -0.804 55.299 56.100 0.005 0.000 0.906 123 R CB 1.588 31.881 30.300 -0.013 0.000 1.197 123 R HN 0.297 nan 8.270 nan 0.000 0.463 124 V N 0.066 119.966 119.914 -0.023 0.000 2.962 124 V HA 0.548 4.669 4.120 0.002 0.000 0.313 124 V C -0.996 175.053 176.094 -0.075 0.000 1.099 124 V CA -1.113 61.160 62.300 -0.045 0.000 0.971 124 V CB 2.173 33.966 31.823 -0.051 0.000 1.028 124 V HN 0.641 nan 8.190 nan 0.000 0.430 125 Q N 1.456 121.209 119.800 -0.078 0.000 2.230 125 Q HA 0.646 4.987 4.340 0.002 0.000 0.253 125 Q C -0.933 175.005 176.000 -0.104 0.000 0.919 125 Q CA -0.474 55.269 55.803 -0.100 0.000 0.908 125 Q CB 2.248 30.935 28.738 -0.085 0.000 1.245 125 Q HN 0.750 nan 8.270 nan 0.000 0.437 126 V N 2.456 122.291 119.914 -0.133 0.000 2.305 126 V HA 0.450 4.571 4.120 0.002 0.000 0.275 126 V C 0.852 176.884 176.094 -0.104 0.000 1.020 126 V CA 0.385 62.615 62.300 -0.116 0.000 0.811 126 V CB 0.482 32.215 31.823 -0.151 0.000 1.031 126 V HN 1.041 nan 8.190 nan 0.000 0.439 127 G N 5.039 113.803 108.800 -0.061 0.000 2.596 127 G HA2 -0.300 3.661 3.960 0.002 0.000 0.304 127 G HA3 -0.300 3.661 3.960 0.002 0.000 0.304 127 G C 0.469 175.318 174.900 -0.086 0.000 1.189 127 G CA 0.713 45.786 45.100 -0.046 0.000 0.986 127 G HN 0.572 nan 8.290 nan 0.000 0.548 128 D N 1.136 121.472 120.400 -0.107 0.000 2.339 128 D HA 0.236 4.877 4.640 0.002 0.000 0.217 128 D C 1.313 177.353 176.300 -0.434 0.000 1.050 128 D CA 0.162 54.037 54.000 -0.209 0.000 0.856 128 D CB 0.017 40.754 40.800 -0.105 0.000 0.922 128 D HN 0.409 nan 8.370 nan 0.000 0.518 129 L N 1.056 122.064 121.223 -0.357 0.000 2.417 129 L HA 0.197 4.538 4.340 0.002 0.000 0.268 129 L C 0.848 177.534 176.870 -0.307 0.000 1.158 129 L CA -0.435 54.150 54.840 -0.426 0.000 0.819 129 L CB 0.911 42.690 42.059 -0.466 0.000 1.112 129 L HN -0.126 nan 8.230 nan 0.000 0.458 130 S N 1.420 116.952 115.700 -0.280 0.000 2.508 130 S HA 0.647 5.118 4.470 0.002 0.000 0.284 130 S C -0.513 173.997 174.600 -0.151 0.000 1.192 130 S CA -0.810 57.284 58.200 -0.176 0.000 1.070 130 S CB 1.812 64.935 63.200 -0.127 0.000 1.004 130 S HN 0.284 nan 8.310 nan 0.000 0.493 131 V N 2.999 122.855 119.914 -0.096 0.000 2.349 131 V HA 0.430 4.551 4.120 0.002 0.000 0.284 131 V C 0.041 176.154 176.094 0.032 0.000 1.014 131 V CA -0.571 61.707 62.300 -0.037 0.000 0.826 131 V CB 0.898 32.674 31.823 -0.079 0.000 1.009 131 V HN 1.020 nan 8.190 nan 0.000 0.431 132 E N 3.880 124.115 120.200 0.059 0.000 2.216 132 E HA 0.568 4.919 4.350 0.002 0.000 0.279 132 E C -1.259 175.403 176.600 0.104 0.000 0.997 132 E CA -0.507 55.929 56.400 0.060 0.000 0.817 132 E CB 1.956 31.672 29.700 0.027 0.000 1.096 132 E HN 0.455 nan 8.360 nan 0.000 0.393 133 V N 6.147 126.107 119.914 0.077 0.000 2.427 133 V HA 0.345 4.466 4.120 0.002 0.000 0.286 133 V C 0.082 176.165 176.094 -0.018 0.000 1.034 133 V CA -0.474 61.850 62.300 0.039 0.000 0.893 133 V CB 1.178 33.036 31.823 0.058 0.000 0.982 133 V HN 0.615 nan 8.190 nan 0.000 0.452 134 I N 3.624 124.155 120.570 -0.066 0.000 2.389 134 I HA 0.365 4.536 4.170 0.002 0.000 0.288 134 I C -0.469 175.605 176.117 -0.073 0.000 0.999 134 I CA -0.647 60.619 61.300 -0.058 0.000 1.129 134 I CB 1.805 39.772 38.000 -0.056 0.000 1.288 134 I HN 0.484 nan 8.210 nan 0.000 0.444 135 D N 5.851 126.221 120.400 -0.050 0.000 2.390 135 D HA 0.354 4.995 4.640 0.002 0.000 0.249 135 D C 0.048 176.314 176.300 -0.058 0.000 1.144 135 D CA 0.256 54.228 54.000 -0.046 0.000 0.880 135 D CB 1.791 42.572 40.800 -0.030 0.000 1.182 135 D HN 0.641 nan 8.370 nan 0.000 0.451 136 A N 3.945 126.728 122.820 -0.062 0.000 3.355 136 A HA 0.312 4.633 4.320 0.002 0.000 0.290 136 A C -2.511 175.005 177.584 -0.114 0.000 0.973 136 A CA -1.051 50.918 52.037 -0.112 0.000 0.933 136 A CB 0.530 19.422 19.000 -0.181 0.000 1.138 136 A HN 0.252 nan 8.150 nan 0.000 0.490 137 P HA 0.284 nan 4.420 nan 0.000 0.271 137 P C 0.318 177.555 177.300 -0.105 0.000 1.216 137 P CA 0.233 63.304 63.100 -0.049 0.000 0.771 137 P CB 1.553 33.230 31.700 -0.038 0.000 0.864 138 C N 2.638 121.889 119.300 -0.081 0.000 4.428 138 C HA -0.071 4.390 4.460 0.002 0.000 0.311 138 C C 2.154 177.155 174.990 0.018 0.000 1.377 138 C CA 0.890 59.836 59.018 -0.120 0.000 1.968 138 C CB -1.259 26.320 27.740 -0.269 0.000 1.887 138 C HN 0.697 nan 8.230 nan 0.000 0.430 139 H N 2.124 121.150 119.070 -0.073 0.000 2.353 139 H HA 0.133 4.690 4.556 0.002 0.000 0.300 139 H C 0.858 176.267 175.328 0.134 0.000 1.090 139 H CA 2.738 58.787 56.048 0.002 0.000 1.327 139 H CB 0.041 29.737 29.762 -0.110 0.000 1.383 139 H HN 0.764 nan 8.280 nan 0.000 0.508 140 T N -3.103 111.510 114.554 0.099 0.000 2.916 140 T HA 0.356 4.707 4.350 0.002 0.000 0.292 140 T C 0.754 175.497 174.700 0.072 0.000 1.055 140 T CA -1.000 61.136 62.100 0.060 0.000 1.009 140 T CB 2.054 70.926 68.868 0.006 0.000 1.118 140 T HN 0.240 nan 8.240 nan 0.000 0.497 141 R N 0.286 120.821 120.500 0.058 0.000 2.193 141 R HA 0.072 4.413 4.340 0.002 0.000 0.229 141 R C 1.784 178.105 176.300 0.036 0.000 1.110 141 R CA 1.275 57.398 56.100 0.038 0.000 0.988 141 R CB -0.317 30.005 30.300 0.036 0.000 0.871 141 R HN 0.865 nan 8.270 nan 0.000 0.458 142 G N -1.075 107.755 108.800 0.051 0.000 3.651 142 G HA2 -0.054 3.907 3.960 0.002 0.000 0.279 142 G HA3 -0.054 3.907 3.960 0.002 0.000 0.279 142 G C -0.313 174.623 174.900 0.060 0.000 1.024 142 G CA -0.410 44.716 45.100 0.044 0.000 0.813 142 G HN 0.184 nan 8.290 nan 0.000 0.518 143 H N 1.332 120.386 119.070 -0.028 0.000 3.001 143 H HA 0.261 4.818 4.556 0.002 0.000 0.334 143 H C 0.131 175.394 175.328 -0.107 0.000 1.034 143 H CA 0.909 56.922 56.048 -0.059 0.000 1.420 143 H CB 1.360 31.050 29.762 -0.119 0.000 1.405 143 H HN 0.168 nan 8.280 nan 0.000 0.593 144 V N 3.491 123.463 119.914 0.097 0.000 3.126 144 V HA 0.631 4.752 4.120 0.002 0.000 0.314 144 V C -0.495 175.527 176.094 -0.119 0.000 1.138 144 V CA -1.101 61.150 62.300 -0.081 0.000 1.034 144 V CB 2.351 34.005 31.823 -0.282 0.000 1.075 144 V HN 0.554 nan 8.190 nan 0.000 0.442 145 L N 1.040 122.119 121.223 -0.240 0.000 2.342 145 L HA 0.626 4.967 4.340 0.002 0.000 0.271 145 L C -1.405 175.281 176.870 -0.307 0.000 1.008 145 L CA -0.582 54.145 54.840 -0.188 0.000 0.818 145 L CB 2.051 44.065 42.059 -0.075 0.000 1.296 145 L HN 0.681 nan 8.230 nan 0.000 0.427 146 Y N 1.111 121.513 120.300 0.171 0.000 2.328 146 Y HA 0.354 4.905 4.550 0.002 0.000 0.337 146 Y C 0.013 176.029 175.900 0.193 0.000 0.966 146 Y CA -0.593 57.606 58.100 0.164 0.000 1.136 146 Y CB 1.888 40.446 38.460 0.162 0.000 1.170 146 Y HN 0.393 nan 8.280 nan 0.000 0.470 147 K N 4.073 124.615 120.400 0.237 0.000 2.316 147 K HA 0.597 4.918 4.320 0.002 0.000 0.267 147 K C -1.732 174.929 176.600 0.101 0.000 1.025 147 K CA -0.433 55.935 56.287 0.134 0.000 0.896 147 K CB 0.792 33.323 32.500 0.051 0.000 1.124 147 K HN 0.525 nan 8.250 nan 0.000 0.451 148 V N 5.413 125.375 119.914 0.080 0.000 2.448 148 V HA 0.374 4.495 4.120 0.002 0.000 0.295 148 V C -0.504 175.474 176.094 -0.194 0.000 1.025 148 V CA -0.550 61.706 62.300 -0.072 0.000 0.859 148 V CB 1.333 33.135 31.823 -0.035 0.000 0.988 148 V HN 0.948 nan 8.190 nan 0.000 0.431 149 Q N 2.667 122.297 119.800 -0.284 0.000 2.685 149 Q HA 0.478 4.819 4.340 0.002 0.000 0.301 149 Q C -1.422 174.434 176.000 -0.241 0.000 0.924 149 Q CA -0.970 54.700 55.803 -0.221 0.000 0.755 149 Q CB 1.933 30.696 28.738 0.042 0.000 1.470 149 Q HN 0.680 nan 8.270 nan 0.000 0.434 150 H N 1.206 120.232 119.070 -0.073 0.000 2.640 150 H HA 0.251 4.808 4.556 0.002 0.000 0.297 150 H C -1.988 173.359 175.328 0.032 0.000 1.073 150 H CA -1.845 54.203 56.048 0.000 0.000 1.305 150 H CB 1.624 31.501 29.762 0.192 0.000 1.404 150 H HN 0.490 nan 8.280 nan 0.000 0.459 151 P HA -0.156 nan 4.420 nan 0.000 0.217 151 P C 0.829 178.185 177.300 0.094 0.000 1.148 151 P CA 1.224 64.338 63.100 0.025 0.000 0.828 151 P CB 0.505 32.163 31.700 -0.072 0.000 0.783 152 Q N -2.484 117.468 119.800 0.253 0.000 2.392 152 Q HA 0.021 4.362 4.340 0.002 0.000 0.203 152 Q C 0.319 176.059 176.000 -0.433 0.000 0.917 152 Q CA 0.744 56.494 55.803 -0.088 0.000 0.939 152 Q CB -0.105 28.542 28.738 -0.151 0.000 1.063 152 Q HN 0.455 nan 8.270 nan 0.000 0.516 153 H N -0.922 118.245 119.070 0.163 0.000 2.616 153 H HA 0.187 4.744 4.556 0.002 0.000 0.229 153 H C -1.932 173.476 175.328 0.134 0.000 1.418 153 H CA -1.477 54.616 56.048 0.075 0.000 1.248 153 H CB 0.891 30.634 29.762 -0.031 0.000 1.822 153 H HN 0.118 nan 8.280 nan 0.000 0.522 154 P HA -0.120 nan 4.420 nan 0.000 0.217 154 P C 0.965 178.348 177.300 0.138 0.000 1.150 154 P CA 0.956 64.142 63.100 0.143 0.000 0.832 154 P CB 0.537 32.285 31.700 0.079 0.000 0.787 155 N N 0.031 118.800 118.700 0.116 0.000 2.550 155 N HA -0.081 4.660 4.740 0.002 0.000 0.186 155 N C 1.072 176.662 175.510 0.134 0.000 1.110 155 N CA 0.715 53.821 53.050 0.093 0.000 0.912 155 N CB -0.784 37.740 38.487 0.062 0.000 0.968 155 N HN 0.159 nan 8.380 nan 0.000 0.448 156 D N 0.107 120.623 120.400 0.193 0.000 2.348 156 D HA 0.100 4.741 4.640 0.002 0.000 0.216 156 D C 1.285 177.794 176.300 0.350 0.000 0.970 156 D CA 0.770 54.900 54.000 0.217 0.000 0.889 156 D CB 0.190 41.116 40.800 0.210 0.000 0.912 156 D HN 0.318 nan 8.370 nan 0.000 0.524 157 G N -1.254 107.761 108.800 0.359 0.000 2.384 157 G HA2 0.013 3.974 3.960 0.002 0.000 0.668 157 G HA3 0.013 3.974 3.960 0.002 0.000 0.668 157 G C -1.350 173.794 174.900 0.406 0.000 1.280 157 G CA -0.546 44.829 45.100 0.458 0.000 0.992 157 G HN 0.074 nan 8.290 nan 0.000 0.512 158 V N -0.014 120.145 119.914 0.407 0.000 2.760 158 V HA 0.797 4.918 4.120 0.002 0.000 0.309 158 V C 0.515 176.761 176.094 0.253 0.000 1.077 158 V CA -0.126 62.319 62.300 0.241 0.000 0.910 158 V CB 1.621 33.605 31.823 0.269 0.000 1.008 158 V HN 2.182 nan 8.190 nan 0.000 0.424 159 A N 4.438 127.295 122.820 0.062 0.000 2.260 159 A HA 0.837 5.158 4.320 0.002 0.000 0.314 159 A C -1.025 176.537 177.584 -0.037 0.000 1.257 159 A CA -0.369 51.742 52.037 0.123 0.000 0.871 159 A CB 0.801 19.752 19.000 -0.081 0.000 1.166 159 A HN 0.840 nan 8.150 nan 0.000 0.522 160 L N 3.503 124.694 121.223 -0.053 0.000 2.316 160 L HA 0.658 4.999 4.340 0.002 0.000 0.280 160 L C -1.531 175.228 176.870 -0.185 0.000 1.006 160 L CA -0.297 54.502 54.840 -0.069 0.000 0.836 160 L CB 0.323 42.366 42.059 -0.028 0.000 1.221 160 L HN 0.535 nan 8.230 nan 0.000 0.418 161 F N 3.150 123.195 119.950 0.160 0.000 2.390 161 F HA 0.336 4.864 4.527 0.002 0.000 0.361 161 F C 1.458 177.329 175.800 0.118 0.000 1.124 161 F CA -0.172 57.917 58.000 0.147 0.000 1.149 161 F CB 1.247 40.361 39.000 0.190 0.000 1.160 161 F HN 0.614 nan 8.300 nan 0.000 0.501 162 T N -0.420 114.249 114.554 0.190 0.000 3.054 162 T HA 0.439 4.790 4.350 0.002 0.000 0.255 162 T C 1.367 176.120 174.700 0.087 0.000 1.035 162 T CA 0.117 62.250 62.100 0.055 0.000 0.941 162 T CB -0.221 68.593 68.868 -0.090 0.000 1.026 162 T HN 0.869 nan 8.240 nan 0.000 0.533 163 G N 2.509 111.459 108.800 0.250 0.000 2.634 163 G HA2 -0.321 3.640 3.960 0.002 0.000 0.309 163 G HA3 -0.321 3.640 3.960 0.002 0.000 0.309 163 G C 0.024 174.933 174.900 0.015 0.000 1.265 163 G CA 0.599 45.866 45.100 0.277 0.000 0.998 163 G HN 0.479 nan 8.290 nan 0.000 0.551 164 D N 0.386 120.738 120.400 -0.080 0.000 2.427 164 D HA 0.369 5.010 4.640 0.002 0.000 0.224 164 D C 2.015 177.820 176.300 -0.825 0.000 1.157 164 D CA 0.876 54.563 54.000 -0.521 0.000 0.828 164 D CB 0.206 40.668 40.800 -0.564 0.000 0.974 164 D HN 0.323 nan 8.370 nan 0.000 0.498 165 T N -0.193 113.887 114.554 -0.790 0.000 2.852 165 T HA 0.134 4.485 4.350 0.002 0.000 0.256 165 T C 0.891 175.251 174.700 -0.566 0.000 1.038 165 T CA 0.453 62.134 62.100 -0.698 0.000 1.141 165 T CB 0.570 68.990 68.868 -0.746 0.000 0.869 165 T HN 0.103 nan 8.240 nan 0.000 0.439 166 M N 0.544 119.770 119.600 -0.623 0.000 2.386 166 M HA 0.522 5.003 4.480 0.002 0.000 0.293 166 M C -1.866 174.063 176.300 -0.618 0.000 1.120 166 M CA -0.705 54.300 55.300 -0.492 0.000 0.909 166 M CB 1.610 34.056 32.600 -0.258 0.000 1.661 166 M HN -0.004 nan 8.290 nan 0.000 0.452 167 F N 2.628 122.492 119.950 -0.143 0.000 2.631 167 F HA 0.589 5.117 4.527 0.002 0.000 0.350 167 F C 0.154 175.908 175.800 -0.077 0.000 1.080 167 F CA -0.782 57.191 58.000 -0.044 0.000 1.026 167 F CB 0.863 39.888 39.000 0.042 0.000 1.347 167 F HN 0.349 nan 8.300 nan 0.000 0.501 168 I N 2.125 122.814 120.570 0.197 0.000 2.664 168 I HA 0.136 4.307 4.170 0.002 0.000 0.284 168 I C 0.849 177.042 176.117 0.128 0.000 1.154 168 I CA 0.357 61.698 61.300 0.069 0.000 1.402 168 I CB -0.134 37.799 38.000 -0.111 0.000 1.395 168 I HN 0.845 nan 8.210 nan 0.000 0.545 169 A N 4.401 127.298 122.820 0.129 0.000 2.861 169 A HA -0.152 4.169 4.320 0.002 0.000 0.261 169 A C 0.652 178.321 177.584 0.142 0.000 1.351 169 A CA 1.057 53.229 52.037 0.225 0.000 0.904 169 A CB -2.110 17.089 19.000 0.331 0.000 1.076 169 A HN 1.061 nan 8.150 nan 0.000 0.729 170 G N -1.844 106.769 108.800 -0.312 0.000 2.727 170 G HA2 0.856 4.817 3.960 0.002 0.000 0.289 170 G HA3 0.856 4.817 3.960 0.002 0.000 0.289 170 G C -0.626 173.804 174.900 -0.783 0.000 1.418 170 G CA -0.218 44.094 45.100 -1.313 0.000 0.818 170 G HN 1.617 nan 8.290 nan 0.000 0.486 171 I N -2.501 117.510 120.570 -0.933 0.000 3.074 171 I HA 0.861 5.032 4.170 0.002 0.000 0.310 171 I C 0.381 176.529 176.117 0.052 0.000 1.153 171 I CA -1.360 59.695 61.300 -0.408 0.000 0.993 171 I CB 2.053 39.782 38.000 -0.451 0.000 1.237 171 I HN 0.767 nan 8.210 nan 0.000 0.443 172 G N 1.311 110.149 108.800 0.063 0.000 2.537 172 G HA2 0.605 4.566 3.960 0.002 0.000 0.273 172 G HA3 0.605 4.566 3.960 0.002 0.000 0.273 172 G C -0.180 174.840 174.900 0.200 0.000 1.189 172 G CA -0.394 44.841 45.100 0.224 0.000 0.881 172 G HN 1.032 nan 8.290 nan 0.000 0.535 173 A N -0.094 122.791 122.820 0.108 0.000 2.445 173 A HA 0.450 4.771 4.320 0.002 0.000 0.242 173 A C 0.038 177.673 177.584 0.085 0.000 1.075 173 A CA -0.306 51.711 52.037 -0.034 0.000 0.777 173 A CB -0.041 18.762 19.000 -0.328 0.000 1.013 173 A HN 0.631 nan 8.150 nan 0.000 0.493 174 F N 2.656 122.651 119.950 0.076 0.000 2.733 174 F HA 0.131 4.659 4.527 0.001 0.000 0.344 174 F C 0.567 176.445 175.800 0.130 0.000 1.179 174 F CA -0.199 57.793 58.000 -0.013 0.000 1.316 174 F CB -0.490 38.404 39.000 -0.178 0.000 1.577 174 F HN 0.695 nan 8.300 nan 0.000 0.591 175 F N 0.714 120.804 119.950 0.233 0.000 2.161 175 F HA -0.166 4.362 4.527 0.001 0.000 0.300 175 F C 1.405 177.264 175.800 0.100 0.000 1.089 175 F CA 0.944 59.021 58.000 0.128 0.000 1.282 175 F CB 0.049 39.084 39.000 0.058 0.000 1.010 175 F HN 0.216 nan 8.300 nan 0.000 0.485 176 E N -0.287 120.072 120.200 0.264 0.000 3.157 176 E HA 0.341 4.692 4.350 0.002 0.000 0.203 176 E C 0.274 176.920 176.600 0.076 0.000 0.982 176 E CA -0.238 56.253 56.400 0.152 0.000 1.217 176 E CB 0.818 30.595 29.700 0.129 0.000 1.123 176 E HN 0.357 nan 8.360 nan 0.000 0.457 177 G N 1.107 109.948 108.800 0.068 0.000 2.435 177 G HA2 0.308 4.269 3.960 0.002 0.000 0.296 177 G HA3 0.308 4.269 3.960 0.002 0.000 0.296 177 G C -1.813 173.033 174.900 -0.089 0.000 1.240 177 G CA -0.425 44.649 45.100 -0.043 0.000 0.872 177 G HN 0.135 nan 8.290 nan 0.000 0.480 178 D N -2.561 117.659 120.400 -0.299 0.000 2.812 178 D HA 0.330 4.971 4.640 0.002 0.000 0.318 178 D C 1.061 176.908 176.300 -0.755 0.000 1.234 178 D CA 0.129 53.922 54.000 -0.344 0.000 0.989 178 D CB 0.297 41.005 40.800 -0.153 0.000 1.442 178 D HN 0.492 nan 8.370 nan 0.000 0.537 179 E N 0.710 120.630 120.200 -0.466 0.000 2.204 179 E HA -0.175 4.176 4.350 0.002 0.000 0.194 179 E C 1.066 177.456 176.600 -0.349 0.000 0.989 179 E CA 1.023 57.180 56.400 -0.406 0.000 0.824 179 E CB -0.263 29.438 29.700 0.002 0.000 0.756 179 E HN 0.525 nan 8.360 nan 0.000 0.477 180 K N 0.738 120.905 120.400 -0.389 0.000 2.057 180 K HA -0.114 4.207 4.320 0.002 0.000 0.207 180 K C 1.876 178.331 176.600 -0.241 0.000 1.049 180 K CA 1.484 57.540 56.287 -0.385 0.000 0.931 180 K CB -0.080 32.145 32.500 -0.458 0.000 0.714 180 K HN 0.107 nan 8.250 nan 0.000 0.440 181 D N 0.965 121.183 120.400 -0.304 0.000 2.104 181 D HA -0.181 4.460 4.640 0.002 0.000 0.194 181 D C 1.865 177.991 176.300 -0.290 0.000 0.994 181 D CA 1.285 55.123 54.000 -0.270 0.000 0.830 181 D CB -0.108 40.514 40.800 -0.296 0.000 0.959 181 D HN 0.054 nan 8.370 nan 0.000 0.452 182 M N 0.388 119.717 119.600 -0.452 0.000 2.175 182 M HA -0.082 4.399 4.480 0.002 0.000 0.264 182 M C 2.107 178.331 176.300 -0.127 0.000 1.063 182 M CA 1.066 56.160 55.300 -0.344 0.000 1.119 182 M CB -0.515 31.790 32.600 -0.493 0.000 1.377 182 M HN 0.013 nan 8.290 nan 0.000 0.415 183 C N -0.330 118.928 119.300 -0.070 0.000 2.413 183 C HA -0.161 4.300 4.460 0.002 0.000 0.276 183 C C 2.832 177.831 174.990 0.016 0.000 1.248 183 C CA 1.462 60.503 59.018 0.039 0.000 1.742 183 C CB -1.159 26.669 27.740 0.148 0.000 2.017 183 C HN 0.626 nan 8.230 nan 0.000 0.481 184 R N 0.919 121.410 120.500 -0.016 0.000 2.081 184 R HA -0.105 4.236 4.340 0.002 0.000 0.235 184 R C 2.241 178.526 176.300 -0.024 0.000 1.131 184 R CA 1.681 57.774 56.100 -0.011 0.000 0.960 184 R CB -0.393 29.889 30.300 -0.030 0.000 0.856 184 R HN 0.477 nan 8.270 nan 0.000 0.436 185 A N 0.897 123.677 122.820 -0.066 0.000 1.902 185 A HA -0.159 4.162 4.320 0.002 0.000 0.217 185 A C 2.146 179.705 177.584 -0.041 0.000 1.181 185 A CA 1.412 53.402 52.037 -0.079 0.000 0.623 185 A CB -0.347 18.566 19.000 -0.144 0.000 0.818 185 A HN 0.278 nan 8.150 nan 0.000 0.443 186 M N -0.393 119.197 119.600 -0.017 0.000 2.175 186 M HA -0.117 4.364 4.480 0.002 0.000 0.264 186 M C 1.877 178.204 176.300 0.044 0.000 1.063 186 M CA 1.370 56.684 55.300 0.023 0.000 1.119 186 M CB -1.487 31.147 32.600 0.058 0.000 1.377 186 M HN 0.535 nan 8.290 nan 0.000 0.415 187 E N 0.201 120.426 120.200 0.042 0.000 2.077 187 E HA -0.187 4.164 4.350 0.002 0.000 0.193 187 E C 2.079 178.774 176.600 0.159 0.000 0.989 187 E CA 1.108 57.567 56.400 0.097 0.000 0.800 187 E CB -0.021 29.747 29.700 0.114 0.000 0.746 187 E HN 0.505 nan 8.360 nan 0.000 0.452 188 K N 0.323 120.776 120.400 0.088 0.000 2.026 188 K HA -0.120 4.201 4.320 0.002 0.000 0.208 188 K C 2.200 178.831 176.600 0.052 0.000 1.048 188 K CA 1.159 57.488 56.287 0.070 0.000 0.929 188 K CB -0.095 32.413 32.500 0.013 0.000 0.713 188 K HN -0.015 nan 8.250 nan 0.000 0.439 189 V N 0.516 120.442 119.914 0.020 0.000 2.307 189 V HA -0.263 3.858 4.120 0.002 0.000 0.245 189 V C 2.003 178.096 176.094 -0.002 0.000 1.045 189 V CA 1.627 63.918 62.300 -0.014 0.000 1.024 189 V CB -0.536 31.268 31.823 -0.032 0.000 0.651 189 V HN 0.265 nan 8.190 nan 0.000 0.449 190 Y N 0.304 120.523 120.300 -0.135 0.000 2.207 190 Y HA -0.245 4.307 4.550 0.002 0.000 0.287 190 Y C 2.377 178.163 175.900 -0.191 0.000 1.156 190 Y CA 2.048 59.995 58.100 -0.254 0.000 1.182 190 Y CB 0.010 38.194 38.460 -0.461 0.000 0.979 190 Y HN 0.378 nan 8.280 nan 0.000 0.521 191 H N -0.828 118.422 119.070 0.299 0.000 2.542 191 H HA 0.172 4.729 4.556 0.002 0.000 0.283 191 H C 2.073 177.459 175.328 0.097 0.000 1.059 191 H CA 0.250 56.489 56.048 0.319 0.000 1.162 191 H CB -0.020 29.900 29.762 0.264 0.000 1.539 191 H HN 0.435 nan 8.280 nan 0.000 0.543 192 I N 0.503 121.105 120.570 0.054 0.000 2.143 192 I HA -0.326 3.845 4.170 0.002 0.000 0.245 192 I C 1.422 177.388 176.117 -0.251 0.000 1.068 192 I CA 1.597 62.791 61.300 -0.175 0.000 1.326 192 I CB -0.044 37.727 38.000 -0.382 0.000 1.028 192 I HN 0.342 nan 8.210 nan 0.000 0.412 193 H N -0.129 118.947 119.070 0.010 0.000 2.487 193 H HA 0.107 4.664 4.556 0.002 0.000 0.290 193 H C 1.533 176.595 175.328 -0.444 0.000 1.081 193 H CA -0.007 55.968 56.048 -0.122 0.000 1.116 193 H CB 0.165 29.897 29.762 -0.049 0.000 1.560 193 H HN 0.321 nan 8.280 nan 0.000 0.548 194 K N 0.951 121.131 120.400 -0.368 0.000 2.113 194 K HA -0.113 4.208 4.320 0.002 0.000 0.208 194 K C 2.105 178.496 176.600 -0.348 0.000 1.047 194 K CA 1.346 57.272 56.287 -0.601 0.000 0.928 194 K CB -0.095 32.319 32.500 -0.144 0.000 0.716 194 K HN 0.315 nan 8.250 nan 0.000 0.446 195 G N 0.708 109.407 108.800 -0.168 0.000 2.448 195 G HA2 -0.258 3.703 3.960 0.002 0.000 0.219 195 G HA3 -0.258 3.703 3.960 0.002 0.000 0.219 195 G C 0.763 175.609 174.900 -0.090 0.000 1.127 195 G CA 1.040 46.084 45.100 -0.094 0.000 0.766 195 G HN 0.667 nan 8.290 nan 0.000 0.552 196 N N -0.965 117.668 118.700 -0.112 0.000 2.328 196 N HA 0.174 4.915 4.740 0.002 0.000 0.247 196 N C -0.252 175.186 175.510 -0.121 0.000 1.165 196 N CA -0.040 52.955 53.050 -0.091 0.000 0.873 196 N CB 0.384 38.830 38.487 -0.069 0.000 1.125 196 N HN -0.068 nan 8.380 nan 0.000 0.513 197 D N 0.102 120.381 120.400 -0.201 0.000 2.751 197 D HA -0.266 4.375 4.640 0.002 0.000 0.233 197 D C -0.645 175.640 176.300 -0.025 0.000 1.149 197 D CA 0.875 54.789 54.000 -0.143 0.000 0.682 197 D CB -1.630 39.170 40.800 -0.000 0.000 1.068 197 D HN 0.606 nan 8.370 nan 0.000 0.429 198 Y N -3.656 116.669 120.300 0.043 0.000 4.538 198 Y HA -0.374 4.177 4.550 0.002 0.000 0.225 198 Y C 1.921 177.789 175.900 -0.053 0.000 1.074 198 Y CA 0.826 58.939 58.100 0.022 0.000 1.942 198 Y CB -1.962 36.492 38.460 -0.010 0.000 1.618 198 Y HN 0.370 nan 8.280 nan 0.000 0.642 199 A N 0.296 123.116 122.820 -0.001 0.000 1.940 199 A HA -0.143 4.178 4.320 0.002 0.000 0.219 199 A C 1.962 179.471 177.584 -0.125 0.000 1.176 199 A CA 1.918 53.926 52.037 -0.048 0.000 0.631 199 A CB -0.474 18.493 19.000 -0.055 0.000 0.814 199 A HN 0.598 nan 8.150 nan 0.000 0.446 200 L N -0.676 120.372 121.223 -0.291 0.000 2.591 200 L HA -0.029 4.312 4.340 0.002 0.000 0.228 200 L C 1.361 178.044 176.870 -0.312 0.000 1.133 200 L CA 0.123 54.688 54.840 -0.459 0.000 0.880 200 L CB -0.399 41.086 42.059 -0.958 0.000 1.033 200 L HN 0.218 nan 8.230 nan 0.000 0.450 201 D N 1.494 121.833 120.400 -0.102 0.000 2.133 201 D HA -0.222 4.420 4.640 0.002 0.000 0.195 201 D C 2.052 178.266 176.300 -0.143 0.000 0.997 201 D CA 1.392 55.389 54.000 -0.005 0.000 0.840 201 D CB 0.039 40.838 40.800 -0.003 0.000 0.947 201 D HN 0.445 nan 8.370 nan 0.000 0.452 202 K N 0.383 120.694 120.400 -0.148 0.000 2.365 202 K HA -0.032 4.289 4.320 0.002 0.000 0.199 202 K C 1.325 177.765 176.600 -0.267 0.000 1.045 202 K CA 0.934 57.111 56.287 -0.184 0.000 0.962 202 K CB 0.118 32.556 32.500 -0.103 0.000 0.759 202 K HN 0.210 nan 8.250 nan 0.000 0.469 203 V N -1.546 118.242 119.914 -0.211 0.000 3.085 203 V HA 0.235 4.356 4.120 0.002 0.000 0.345 203 V C -0.314 175.730 176.094 -0.083 0.000 1.397 203 V CA -0.709 61.528 62.300 -0.106 0.000 1.165 203 V CB 0.143 32.038 31.823 0.120 0.000 1.153 203 V HN 0.043 nan 8.190 nan 0.000 0.495 204 T N 2.429 116.802 114.554 -0.303 0.000 2.758 204 T HA 0.700 5.051 4.350 0.002 0.000 0.285 204 T C -0.894 173.563 174.700 -0.406 0.000 0.981 204 T CA 0.148 62.198 62.100 -0.083 0.000 0.965 204 T CB 0.884 69.800 68.868 0.080 0.000 0.927 204 T HN 0.275 nan 8.240 nan 0.000 0.448 205 F N 2.964 122.980 119.950 0.111 0.000 2.469 205 F HA 0.533 5.061 4.527 0.002 0.000 0.332 205 F C 0.127 175.690 175.800 -0.393 0.000 1.103 205 F CA -1.369 56.543 58.000 -0.146 0.000 0.979 205 F CB 1.168 40.080 39.000 -0.146 0.000 1.137 205 F HN 0.250 nan 8.300 nan 0.000 0.463 206 I N 4.077 124.418 120.570 -0.382 0.000 2.315 206 I HA 0.212 4.383 4.170 0.002 0.000 0.291 206 I C -0.813 174.936 176.117 -0.613 0.000 1.006 206 I CA -0.741 60.344 61.300 -0.359 0.000 1.265 206 I CB 0.305 38.187 38.000 -0.197 0.000 1.387 206 I HN 0.428 nan 8.210 nan 0.000 0.475 207 F N 8.400 128.172 119.950 -0.295 0.000 2.359 207 F HA 0.404 4.932 4.527 0.002 0.000 0.370 207 F C -2.083 173.672 175.800 -0.076 0.000 1.077 207 F CA -1.749 56.011 58.000 -0.399 0.000 1.136 207 F CB 1.284 39.589 39.000 -1.159 0.000 1.387 207 F HN 0.292 nan 8.300 nan 0.000 0.468 208 P HA 0.273 nan 4.420 nan 0.000 0.287 208 P C 0.620 178.291 177.300 0.618 0.000 1.296 208 P CA -0.347 62.952 63.100 0.331 0.000 0.811 208 P CB 1.496 33.344 31.700 0.247 0.000 1.211 209 G N -1.534 107.587 108.800 0.534 0.000 2.464 209 G HA2 -0.004 3.957 3.960 0.002 0.000 0.217 209 G HA3 -0.004 3.957 3.960 0.002 0.000 0.217 209 G C 0.541 175.538 174.900 0.162 0.000 1.138 209 G CA 0.611 46.047 45.100 0.559 0.000 0.793 209 G HN 0.565 nan 8.290 nan 0.000 0.539 210 H N -1.269 118.052 119.070 0.418 0.000 2.980 210 H HA 0.275 4.832 4.556 0.002 0.000 0.367 210 H C -1.085 174.128 175.328 -0.190 0.000 1.206 210 H CA -0.774 55.107 56.048 -0.278 0.000 1.126 210 H CB 2.056 31.071 29.762 -1.245 0.000 1.838 210 H HN 0.043 nan 8.280 nan 0.000 0.552 211 E N 1.783 121.799 120.200 -0.308 0.000 1.972 211 E HA 0.058 4.409 4.350 0.002 0.000 0.292 211 E C -0.726 175.931 176.600 0.095 0.000 1.193 211 E CA 0.178 56.582 56.400 0.006 0.000 1.228 211 E CB -0.555 29.065 29.700 -0.133 0.000 1.167 211 E HN 0.358 nan 8.360 nan 0.000 0.479 212 Y N 0.750 121.093 120.300 0.071 0.000 2.531 212 Y HA 0.165 4.716 4.550 0.002 0.000 0.249 212 Y C 1.744 177.709 175.900 0.108 0.000 1.168 212 Y CA -0.301 57.768 58.100 -0.053 0.000 1.226 212 Y CB -0.181 38.107 38.460 -0.287 0.000 1.177 212 Y HN 0.260 nan 8.280 nan 0.000 0.527 213 T N -0.794 113.927 114.554 0.278 0.000 2.665 213 T HA -0.266 4.085 4.350 0.002 0.000 0.268 213 T C 2.278 177.094 174.700 0.192 0.000 1.035 213 T CA 2.048 64.267 62.100 0.199 0.000 1.151 213 T CB -0.346 68.498 68.868 -0.041 0.000 0.862 213 T HN 0.385 nan 8.240 nan 0.000 0.438 214 S N 0.689 116.472 115.700 0.140 0.000 2.368 214 S HA -0.155 4.316 4.470 0.002 0.000 0.226 214 S C 2.371 177.024 174.600 0.089 0.000 1.044 214 S CA 2.044 60.313 58.200 0.115 0.000 1.062 214 S CB -1.012 62.233 63.200 0.075 0.000 0.931 214 S HN 0.623 nan 8.310 nan 0.000 0.440 215 G N -0.569 108.228 108.800 -0.004 0.000 2.402 215 G HA2 -0.073 3.888 3.960 0.002 0.000 0.216 215 G HA3 -0.073 3.888 3.960 0.002 0.000 0.216 215 G C 1.253 176.127 174.900 -0.043 0.000 1.162 215 G CA 0.646 45.674 45.100 -0.120 0.000 0.777 215 G HN 0.589 nan 8.290 nan 0.000 0.539 216 F N 0.159 120.189 119.950 0.134 0.000 2.186 216 F HA 0.037 4.564 4.527 0.001 0.000 0.299 216 F C 2.877 178.867 175.800 0.316 0.000 1.090 216 F CA 0.578 58.731 58.000 0.256 0.000 1.307 216 F CB 0.029 39.181 39.000 0.253 0.000 1.019 216 F HN 0.002 nan 8.300 nan 0.000 0.489 217 M N -0.483 119.354 119.600 0.395 0.000 2.254 217 M HA -0.120 4.361 4.480 0.002 0.000 0.265 217 M C 2.135 178.569 176.300 0.224 0.000 1.066 217 M CA 1.415 56.894 55.300 0.297 0.000 1.123 217 M CB -1.508 31.253 32.600 0.269 0.000 1.388 217 M HN 0.038 nan 8.290 nan 0.000 0.425 218 T N 0.691 115.365 114.554 0.200 0.000 2.708 218 T HA -0.151 4.200 4.350 0.002 0.000 0.266 218 T C 1.539 176.349 174.700 0.183 0.000 1.037 218 T CA 1.226 63.415 62.100 0.148 0.000 1.146 218 T CB -0.485 68.447 68.868 0.106 0.000 0.865 218 T HN 0.287 nan 8.240 nan 0.000 0.435 219 F N 2.299 122.321 119.950 0.120 0.000 2.065 219 F HA -0.199 4.329 4.527 0.001 0.000 0.298 219 F C 2.552 178.453 175.800 0.169 0.000 1.112 219 F CA 1.561 59.649 58.000 0.147 0.000 1.212 219 F CB -0.735 38.402 39.000 0.228 0.000 0.975 219 F HN 0.044 nan 8.300 nan 0.000 0.476 220 S N 0.041 115.812 115.700 0.119 0.000 2.359 220 S HA -0.242 4.229 4.470 0.002 0.000 0.224 220 S C 2.015 176.632 174.600 0.028 0.000 1.035 220 S CA 1.362 59.583 58.200 0.035 0.000 1.018 220 S CB -0.556 62.755 63.200 0.185 0.000 0.876 220 S HN 0.497 nan 8.310 nan 0.000 0.448 221 E N 1.479 121.709 120.200 0.050 0.000 2.077 221 E HA -0.186 4.165 4.350 0.002 0.000 0.193 221 E C 2.425 179.045 176.600 0.033 0.000 0.989 221 E CA 1.763 58.189 56.400 0.042 0.000 0.800 221 E CB -0.245 29.478 29.700 0.039 0.000 0.746 221 E HN 0.545 nan 8.360 nan 0.000 0.452 222 K N -0.011 120.383 120.400 -0.010 0.000 2.155 222 K HA -0.039 4.282 4.320 0.002 0.000 0.203 222 K C 2.114 178.679 176.600 -0.059 0.000 1.052 222 K CA 1.712 57.985 56.287 -0.023 0.000 0.948 222 K CB -0.862 31.627 32.500 -0.017 0.000 0.728 222 K HN 0.191 nan 8.250 nan 0.000 0.448 223 T N -0.457 113.993 114.554 -0.172 0.000 3.037 223 T HA 0.242 4.593 4.350 0.002 0.000 0.251 223 T C 0.276 174.942 174.700 -0.057 0.000 1.079 223 T CA -0.561 61.411 62.100 -0.213 0.000 1.067 223 T CB -0.257 68.217 68.868 -0.656 0.000 0.948 223 T HN 0.392 nan 8.240 nan 0.000 0.496 224 F N 5.227 125.126 119.950 -0.084 0.000 2.612 224 F HA 0.110 4.638 4.527 0.002 0.000 0.389 224 F C -1.118 174.690 175.800 0.013 0.000 1.055 224 F CA -2.205 55.807 58.000 0.020 0.000 1.232 224 F CB 1.000 40.029 39.000 0.048 0.000 1.044 224 F HN -0.036 nan 8.300 nan 0.000 0.560 225 P HA -0.077 nan 4.420 nan 0.000 0.231 225 P C -0.366 176.784 177.300 -0.251 0.000 1.168 225 P CA 0.777 63.655 63.100 -0.370 0.000 0.779 225 P CB 0.215 31.629 31.700 -0.477 0.000 0.844 226 D N 0.300 120.539 120.400 -0.269 0.000 2.462 226 D HA 0.118 4.759 4.640 0.002 0.000 0.249 226 D C 1.003 177.463 176.300 0.267 0.000 1.117 226 D CA -0.444 53.566 54.000 0.018 0.000 0.900 226 D CB 0.632 41.444 40.800 0.021 0.000 1.039 226 D HN -0.281 nan 8.370 nan 0.000 0.516 227 R N 2.310 122.904 120.500 0.155 0.000 2.307 227 R HA 0.105 4.446 4.340 0.002 0.000 0.199 227 R C 1.348 177.717 176.300 0.114 0.000 1.000 227 R CA 0.397 56.587 56.100 0.150 0.000 1.023 227 R CB -0.456 29.898 30.300 0.089 0.000 0.908 227 R HN 0.361 nan 8.270 nan 0.000 0.473 228 A N 0.642 123.525 122.820 0.106 0.000 2.169 228 A HA 0.039 4.360 4.320 0.002 0.000 0.212 228 A C 1.193 178.831 177.584 0.090 0.000 1.153 228 A CA 0.129 52.213 52.037 0.078 0.000 0.756 228 A CB 0.055 19.088 19.000 0.054 0.000 0.813 228 A HN 0.191 nan 8.150 nan 0.000 0.471 229 S N 0.464 116.254 115.700 0.149 0.000 2.584 229 S HA 0.251 4.722 4.470 0.002 0.000 0.273 229 S C 0.876 175.509 174.600 0.056 0.000 1.311 229 S CA 0.083 58.364 58.200 0.134 0.000 1.034 229 S CB 0.704 64.064 63.200 0.266 0.000 0.939 229 S HN 0.487 nan 8.310 nan 0.000 0.513 230 D N 2.595 123.007 120.400 0.020 0.000 2.378 230 D HA -0.075 4.566 4.640 0.002 0.000 0.222 230 D C 0.774 177.050 176.300 -0.039 0.000 0.980 230 D CA 0.606 54.603 54.000 -0.006 0.000 0.907 230 D CB -0.233 40.564 40.800 -0.004 0.000 0.899 230 D HN 0.496 nan 8.370 nan 0.000 0.527 231 D N 0.052 120.383 120.400 -0.116 0.000 2.182 231 D HA -0.127 4.514 4.640 0.002 0.000 0.201 231 D C 1.931 177.993 176.300 -0.397 0.000 0.986 231 D CA 0.455 54.296 54.000 -0.266 0.000 0.847 231 D CB -0.217 40.315 40.800 -0.447 0.000 0.942 231 D HN 0.234 nan 8.370 nan 0.000 0.467 232 L N 0.982 121.955 121.223 -0.417 0.000 1.994 232 L HA -0.084 4.257 4.340 0.002 0.000 0.208 232 L C 2.141 178.949 176.870 -0.103 0.000 1.071 232 L CA 1.974 56.658 54.840 -0.259 0.000 0.745 232 L CB -0.974 41.053 42.059 -0.055 0.000 0.892 232 L HN -0.007 nan 8.230 nan 0.000 0.431 233 A N -0.997 121.798 122.820 -0.042 0.000 1.948 233 A HA -0.297 4.024 4.320 0.002 0.000 0.220 233 A C 2.290 179.876 177.584 0.004 0.000 1.177 233 A CA 2.058 54.089 52.037 -0.010 0.000 0.636 233 A CB -1.248 17.759 19.000 0.011 0.000 0.815 233 A HN 0.587 nan 8.150 nan 0.000 0.449 234 F N 0.548 120.422 119.950 -0.127 0.000 2.102 234 F HA -0.138 4.390 4.527 0.002 0.000 0.298 234 F C 1.963 177.695 175.800 -0.114 0.000 1.105 234 F CA 1.662 59.590 58.000 -0.121 0.000 1.239 234 F CB -0.334 38.587 39.000 -0.131 0.000 0.991 234 F HN 0.181 nan 8.300 nan 0.000 0.474 235 I N 0.296 120.746 120.570 -0.199 0.000 2.208 235 I HA -0.373 3.798 4.170 0.002 0.000 0.245 235 I C 2.400 178.399 176.117 -0.197 0.000 1.097 235 I CA 1.738 62.904 61.300 -0.222 0.000 1.363 235 I CB -0.639 37.294 38.000 -0.112 0.000 1.051 235 I HN 0.293 nan 8.210 nan 0.000 0.413 236 Q N 0.411 120.127 119.800 -0.140 0.000 2.084 236 Q HA -0.177 4.164 4.340 0.002 0.000 0.202 236 Q C 2.481 178.399 176.000 -0.137 0.000 0.978 236 Q CA 1.739 57.483 55.803 -0.098 0.000 0.844 236 Q CB -0.323 28.381 28.738 -0.058 0.000 0.898 236 Q HN 0.591 nan 8.270 nan 0.000 0.426 237 A N 0.855 123.564 122.820 -0.185 0.000 1.902 237 A HA -0.215 4.106 4.320 0.002 0.000 0.217 237 A C 2.082 179.473 177.584 -0.322 0.000 1.181 237 A CA 1.203 53.115 52.037 -0.209 0.000 0.623 237 A CB -0.346 18.544 19.000 -0.183 0.000 0.818 237 A HN 0.240 nan 8.150 nan 0.000 0.443 238 Q N -0.741 118.761 119.800 -0.497 0.000 2.079 238 Q HA -0.157 4.184 4.340 0.002 0.000 0.200 238 Q C 2.294 178.003 176.000 -0.484 0.000 0.974 238 Q CA 1.479 56.878 55.803 -0.673 0.000 0.840 238 Q CB -0.360 27.907 28.738 -0.786 0.000 0.898 238 Q HN 0.746 nan 8.270 nan 0.000 0.430 239 R N 0.321 120.709 120.500 -0.187 0.000 2.083 239 R HA -0.134 4.207 4.340 0.002 0.000 0.237 239 R C 2.139 178.435 176.300 -0.006 0.000 1.137 239 R CA 1.404 57.513 56.100 0.015 0.000 0.951 239 R CB -0.179 30.138 30.300 0.028 0.000 0.851 239 R HN 0.212 nan 8.270 nan 0.000 0.434 240 A N 1.302 124.079 122.820 -0.072 0.000 1.933 240 A HA -0.215 4.106 4.320 0.002 0.000 0.218 240 A C 2.082 179.626 177.584 -0.068 0.000 1.175 240 A CA 1.722 53.728 52.037 -0.053 0.000 0.628 240 A CB -0.480 18.482 19.000 -0.064 0.000 0.814 240 A HN 0.440 nan 8.150 nan 0.000 0.444 241 K N -1.639 118.660 120.400 -0.168 0.000 2.025 241 K HA -0.188 4.133 4.320 0.002 0.000 0.207 241 K C 1.811 178.360 176.600 -0.085 0.000 1.049 241 K CA 1.725 57.898 56.287 -0.191 0.000 0.933 241 K CB -0.405 31.886 32.500 -0.349 0.000 0.714 241 K HN 0.426 nan 8.250 nan 0.000 0.438 242 Y N 0.663 120.955 120.300 -0.013 0.000 2.181 242 Y HA -0.078 4.473 4.550 0.002 0.000 0.288 242 Y C 2.484 178.402 175.900 0.031 0.000 1.146 242 Y CA 0.859 58.971 58.100 0.019 0.000 1.164 242 Y CB -0.960 37.522 38.460 0.038 0.000 0.982 242 Y HN 0.218 nan 8.280 nan 0.000 0.515 243 A N 0.112 123.036 122.820 0.173 0.000 1.902 243 A HA -0.123 4.198 4.320 0.002 0.000 0.217 243 A C 2.513 180.142 177.584 0.075 0.000 1.181 243 A CA 1.951 54.053 52.037 0.108 0.000 0.623 243 A CB -1.197 17.846 19.000 0.072 0.000 0.818 243 A HN 0.388 nan 8.150 nan 0.000 0.443 244 A N -0.112 122.739 122.820 0.051 0.000 1.902 244 A HA 0.161 4.482 4.320 0.002 0.000 0.217 244 A C 2.525 180.135 177.584 0.044 0.000 1.181 244 A CA 2.127 54.183 52.037 0.031 0.000 0.623 244 A CB -1.095 17.909 19.000 0.006 0.000 0.818 244 A HN 1.070 nan 8.150 nan 0.000 0.443 245 A N -0.432 122.429 122.820 0.068 0.000 1.859 245 A HA -0.100 4.221 4.320 0.002 0.000 0.217 245 A C 2.238 179.868 177.584 0.078 0.000 1.198 245 A CA 2.090 54.173 52.037 0.077 0.000 0.629 245 A CB -1.187 17.888 19.000 0.125 0.000 0.830 245 A HN 0.474 nan 8.150 nan 0.000 0.446 246 V N 0.390 120.364 119.914 0.100 0.000 2.392 246 V HA -0.262 3.859 4.120 0.002 0.000 0.249 246 V C 3.180 179.310 176.094 0.061 0.000 1.059 246 V CA 2.787 65.142 62.300 0.092 0.000 1.051 246 V CB -1.336 30.549 31.823 0.104 0.000 0.658 246 V HN 0.784 nan 8.190 nan 0.000 0.455 247 K N 0.438 120.869 120.400 0.052 0.000 2.113 247 K HA -0.266 4.055 4.320 0.002 0.000 0.208 247 K C 2.002 178.618 176.600 0.027 0.000 1.047 247 K CA 2.236 58.543 56.287 0.035 0.000 0.928 247 K CB -1.498 31.019 32.500 0.028 0.000 0.716 247 K HN 0.761 nan 8.250 nan 0.000 0.446 248 T N -4.601 109.968 114.554 0.025 0.000 3.144 248 T HA 0.415 4.766 4.350 0.002 0.000 0.249 248 T C 1.585 176.292 174.700 0.012 0.000 1.089 248 T CA 0.941 63.049 62.100 0.014 0.000 0.989 248 T CB 0.179 69.050 68.868 0.005 0.000 0.992 248 T HN 1.401 nan 8.240 nan 0.000 0.540 249 G N 1.070 109.886 108.800 0.025 0.000 2.175 249 G HA2 -0.193 3.768 3.960 0.002 0.000 0.244 249 G HA3 -0.193 3.768 3.960 0.002 0.000 0.244 249 G C -0.331 174.591 174.900 0.036 0.000 0.982 249 G CA -0.101 45.016 45.100 0.029 0.000 0.641 249 G HN 0.580 nan 8.290 nan 0.000 0.527 250 D N 1.842 122.262 120.400 0.033 0.000 2.341 250 D HA 0.463 5.104 4.640 0.002 0.000 0.245 250 D C -2.076 174.284 176.300 0.099 0.000 1.106 250 D CA -1.069 52.952 54.000 0.035 0.000 0.905 250 D CB 0.958 41.767 40.800 0.015 0.000 1.202 250 D HN 0.109 nan 8.370 nan 0.000 0.426 251 P HA 0.008 nan 4.420 nan 0.000 0.269 251 P C 0.735 178.110 177.300 0.125 0.000 1.209 251 P CA -0.094 63.117 63.100 0.184 0.000 0.776 251 P CB 0.576 32.302 31.700 0.043 0.000 0.876 252 S N 1.200 116.993 115.700 0.156 0.000 2.447 252 S HA -0.022 4.449 4.470 0.002 0.000 0.233 252 S C 0.846 175.437 174.600 -0.016 0.000 1.006 252 S CA 0.446 58.702 58.200 0.092 0.000 0.957 252 S CB -1.009 62.175 63.200 -0.026 0.000 0.773 252 S HN 0.393 nan 8.310 nan 0.000 0.507 253 V N -0.557 119.302 119.914 -0.092 0.000 2.716 253 V HA 0.733 4.854 4.120 0.002 0.000 0.304 253 V C -2.678 173.336 176.094 -0.133 0.000 1.053 253 V CA -2.595 59.600 62.300 -0.175 0.000 0.984 253 V CB 0.995 32.640 31.823 -0.296 0.000 1.021 253 V HN 0.129 nan 8.190 nan 0.000 0.467 254 P HA 0.425 nan 4.420 nan 0.000 0.285 254 P C -0.563 176.705 177.300 -0.054 0.000 1.269 254 P CA -0.283 62.603 63.100 -0.355 0.000 0.844 254 P CB 1.713 32.913 31.700 -0.833 0.000 1.094 255 S N 0.232 115.912 115.700 -0.032 0.000 2.713 255 S HA 0.584 5.055 4.470 0.002 0.000 0.283 255 S C 0.329 174.950 174.600 0.036 0.000 1.161 255 S CA -0.546 57.721 58.200 0.112 0.000 0.999 255 S CB 0.501 63.773 63.200 0.121 0.000 1.039 255 S HN 0.603 nan 8.310 nan 0.000 0.548 256 S N 0.420 116.089 115.700 -0.052 0.000 2.672 256 S HA 0.389 4.860 4.470 0.002 0.000 0.276 256 S C 0.803 175.267 174.600 -0.226 0.000 1.207 256 S CA -0.803 57.157 58.200 -0.401 0.000 1.002 256 S CB 0.786 63.663 63.200 -0.540 0.000 0.998 256 S HN 0.754 nan 8.310 nan 0.000 0.542 257 L N 2.089 123.158 121.223 -0.256 0.000 2.093 257 L HA 0.128 4.469 4.340 0.002 0.000 0.208 257 L C 2.608 179.380 176.870 -0.164 0.000 1.085 257 L CA 2.275 57.015 54.840 -0.166 0.000 0.755 257 L CB -1.701 40.281 42.059 -0.129 0.000 0.904 257 L HN 0.966 nan 8.230 nan 0.000 0.435 258 A N -0.602 122.113 122.820 -0.176 0.000 1.892 258 A HA -0.279 4.042 4.320 0.002 0.000 0.218 258 A C 2.177 179.685 177.584 -0.126 0.000 1.188 258 A CA 2.123 54.060 52.037 -0.165 0.000 0.631 258 A CB -0.660 18.245 19.000 -0.158 0.000 0.822 258 A HN 0.622 nan 8.150 nan 0.000 0.447 259 E N -0.706 119.466 120.200 -0.046 0.000 2.047 259 E HA -0.167 4.184 4.350 0.002 0.000 0.191 259 E C 2.042 178.722 176.600 0.133 0.000 0.987 259 E CA 1.039 57.511 56.400 0.121 0.000 0.799 259 E CB -0.153 29.689 29.700 0.236 0.000 0.752 259 E HN 0.512 nan 8.360 nan 0.000 0.449 260 E N 1.090 121.318 120.200 0.046 0.000 2.110 260 E HA -0.167 4.184 4.350 0.002 0.000 0.193 260 E C 1.760 178.365 176.600 0.008 0.000 0.988 260 E CA 0.937 57.362 56.400 0.042 0.000 0.804 260 E CB -0.100 29.594 29.700 -0.009 0.000 0.745 260 E HN 0.215 nan 8.360 nan 0.000 0.458 261 K N 0.310 120.666 120.400 -0.072 0.000 2.360 261 K HA -0.074 4.247 4.320 0.002 0.000 0.201 261 K C 2.086 178.645 176.600 -0.070 0.000 1.046 261 K CA 0.722 56.941 56.287 -0.113 0.000 0.945 261 K CB 0.100 32.439 32.500 -0.268 0.000 0.750 261 K HN 0.042 nan 8.250 nan 0.000 0.464 262 R N 0.203 120.685 120.500 -0.029 0.000 2.103 262 R HA -0.033 4.308 4.340 0.002 0.000 0.212 262 R C 2.225 178.584 176.300 0.099 0.000 1.107 262 R CA 0.782 56.882 56.100 -0.001 0.000 1.025 262 R CB 0.041 30.276 30.300 -0.109 0.000 0.929 262 R HN 0.268 nan 8.270 nan 0.000 0.456 263 Q N 0.353 120.266 119.800 0.189 0.000 2.408 263 Q HA 0.078 4.419 4.340 0.002 0.000 0.205 263 Q C 0.163 176.264 176.000 0.168 0.000 0.919 263 Q CA 0.275 56.191 55.803 0.189 0.000 0.932 263 Q CB 0.227 29.096 28.738 0.218 0.000 1.058 263 Q HN -0.026 nan 8.270 nan 0.000 0.517 264 N N 1.520 120.297 118.700 0.129 0.000 2.527 264 N HA 0.176 4.917 4.740 0.002 0.000 0.236 264 N C 0.500 176.058 175.510 0.079 0.000 0.999 264 N CA -0.145 53.002 53.050 0.162 0.000 0.935 264 N CB 1.021 39.597 38.487 0.148 0.000 1.132 264 N HN 0.248 nan 8.380 nan 0.000 0.511 265 L N 2.315 123.577 121.223 0.065 0.000 2.141 265 L HA -0.099 4.242 4.340 0.002 0.000 0.209 265 L C 1.284 178.109 176.870 -0.075 0.000 1.094 265 L CA 1.084 55.873 54.840 -0.085 0.000 0.763 265 L CB -0.355 41.710 42.059 0.010 0.000 0.908 265 L HN 0.421 nan 8.230 nan 0.000 0.437 266 F N -0.299 119.767 119.950 0.193 0.000 2.146 266 F HA -0.201 4.327 4.527 0.001 0.000 0.298 266 F C 2.317 178.171 175.800 0.090 0.000 1.096 266 F CA 0.806 58.911 58.000 0.176 0.000 1.275 266 F CB -0.642 38.446 39.000 0.148 0.000 1.008 266 F HN -0.039 nan 8.300 nan 0.000 0.480 267 L N 0.773 122.138 121.223 0.237 0.000 2.083 267 L HA -0.122 4.219 4.340 0.002 0.000 0.209 267 L C 2.209 179.125 176.870 0.077 0.000 1.083 267 L CA 1.697 56.621 54.840 0.140 0.000 0.752 267 L CB -0.581 41.544 42.059 0.110 0.000 0.899 267 L HN 0.002 nan 8.230 nan 0.000 0.433 268 R N -1.292 119.164 120.500 -0.074 0.000 2.285 268 R HA -0.029 4.312 4.340 0.002 0.000 0.213 268 R C 1.994 178.237 176.300 -0.094 0.000 1.068 268 R CA 0.859 56.788 56.100 -0.285 0.000 1.004 268 R CB -0.339 29.349 30.300 -1.020 0.000 0.873 268 R HN 0.299 nan 8.270 nan 0.000 0.467 269 V N 0.942 120.905 119.914 0.083 0.000 2.688 269 V HA -0.250 3.871 4.120 0.002 0.000 0.256 269 V C 2.197 178.294 176.094 0.004 0.000 1.084 269 V CA 1.912 64.309 62.300 0.162 0.000 1.103 269 V CB -0.560 31.379 31.823 0.194 0.000 0.688 269 V HN 0.374 nan 8.190 nan 0.000 0.480 270 A N -0.633 122.095 122.820 -0.153 0.000 2.235 270 A HA -0.043 4.278 4.320 0.002 0.000 0.208 270 A C 1.099 178.335 177.584 -0.579 0.000 1.172 270 A CA 0.595 52.413 52.037 -0.364 0.000 0.786 270 A CB -0.259 18.440 19.000 -0.501 0.000 0.804 270 A HN 0.502 nan 8.150 nan 0.000 0.479 271 D N -0.640 119.512 120.400 -0.414 0.000 2.412 271 D HA 0.347 4.988 4.640 0.002 0.000 0.224 271 D C -2.011 174.268 176.300 -0.035 0.000 1.093 271 D CA -2.290 51.559 54.000 -0.253 0.000 0.850 271 D CB 1.473 42.211 40.800 -0.104 0.000 1.046 271 D HN -0.057 nan 8.370 nan 0.000 0.507 272 P HA -0.115 nan 4.420 nan 0.000 0.218 272 P C 0.967 178.270 177.300 0.004 0.000 1.148 272 P CA 1.240 64.330 63.100 -0.015 0.000 0.822 272 P CB 0.272 31.960 31.700 -0.020 0.000 0.784 273 A N -1.466 121.371 122.820 0.028 0.000 1.930 273 A HA -0.177 4.144 4.320 0.002 0.000 0.217 273 A C 2.056 179.670 177.584 0.050 0.000 1.175 273 A CA 1.166 53.222 52.037 0.032 0.000 0.627 273 A CB -1.717 17.312 19.000 0.048 0.000 0.815 273 A HN 0.158 nan 8.150 nan 0.000 0.443 274 F N 0.495 120.413 119.950 -0.054 0.000 2.206 274 F HA -0.087 4.441 4.527 0.002 0.000 0.298 274 F C 2.184 177.934 175.800 -0.082 0.000 1.090 274 F CA 1.561 59.523 58.000 -0.064 0.000 1.323 274 F CB -0.203 38.775 39.000 -0.038 0.000 1.028 274 F HN 0.021 nan 8.300 nan 0.000 0.492 275 V N 0.697 120.601 119.914 -0.017 0.000 2.287 275 V HA -0.346 3.775 4.120 0.002 0.000 0.248 275 V C 2.781 178.758 176.094 -0.195 0.000 1.053 275 V CA 1.932 64.166 62.300 -0.111 0.000 1.027 275 V CB -1.657 30.148 31.823 -0.030 0.000 0.646 275 V HN 0.464 nan 8.190 nan 0.000 0.447 276 A N -0.098 122.638 122.820 -0.140 0.000 1.883 276 A HA -0.306 4.015 4.320 0.002 0.000 0.217 276 A C 2.236 179.700 177.584 -0.200 0.000 1.186 276 A CA 2.475 54.428 52.037 -0.140 0.000 0.624 276 A CB -0.553 18.393 19.000 -0.091 0.000 0.822 276 A HN 0.479 nan 8.150 nan 0.000 0.444 277 K N -0.917 119.331 120.400 -0.253 0.000 2.057 277 K HA -0.075 4.247 4.320 0.002 0.000 0.207 277 K C 1.946 178.302 176.600 -0.407 0.000 1.049 277 K CA 1.686 57.789 56.287 -0.306 0.000 0.931 277 K CB -0.300 32.006 32.500 -0.322 0.000 0.714 277 K HN 0.335 nan 8.250 nan 0.000 0.440 278 M N 0.777 120.033 119.600 -0.574 0.000 2.213 278 M HA -0.123 4.358 4.480 0.002 0.000 0.263 278 M C 0.554 176.619 176.300 -0.391 0.000 1.062 278 M CA 1.107 56.074 55.300 -0.554 0.000 1.105 278 M CB -1.220 30.999 32.600 -0.635 0.000 1.385 278 M HN 0.471 nan 8.290 nan 0.000 0.417 279 N N 1.392 119.907 118.700 -0.307 0.000 2.740 279 N HA -0.176 4.565 4.740 0.002 0.000 0.248 279 N C -0.469 174.892 175.510 -0.248 0.000 1.062 279 N CA 0.149 53.061 53.050 -0.230 0.000 0.704 279 N CB -0.178 38.193 38.487 -0.194 0.000 0.968 279 N HN 0.456 nan 8.380 nan 0.000 0.547 280 Q N -0.018 119.617 119.800 -0.276 0.000 2.186 280 Q HA 0.278 4.619 4.340 0.002 0.000 0.241 280 Q C 1.121 177.041 176.000 -0.134 0.000 0.849 280 Q CA 0.573 56.206 55.803 -0.283 0.000 1.053 280 Q CB 0.834 29.258 28.738 -0.524 0.000 1.146 280 Q HN 0.659 nan 8.270 nan 0.000 0.475 281 G N 2.404 111.141 108.800 -0.104 0.000 2.548 281 G HA2 -0.249 3.712 3.960 0.002 0.000 0.208 281 G HA3 -0.249 3.712 3.960 0.002 0.000 0.208 281 G C -0.203 174.666 174.900 -0.052 0.000 1.308 281 G CA -0.368 44.699 45.100 -0.054 0.000 0.924 281 G HN 0.446 nan 8.290 nan 0.000 0.540 282 N N 0.416 119.097 118.700 -0.032 0.000 2.322 282 N HA 0.621 5.362 4.740 0.002 0.000 0.270 282 N C 1.778 177.268 175.510 -0.033 0.000 1.286 282 N CA 1.151 54.169 53.050 -0.053 0.000 0.948 282 N CB 0.100 38.541 38.487 -0.078 0.000 1.164 282 N HN 1.715 nan 8.380 nan 0.000 0.551 283 A N -0.611 122.164 122.820 -0.075 0.000 1.908 283 A HA -0.216 4.105 4.320 0.002 0.000 0.218 283 A C 1.969 179.611 177.584 0.097 0.000 1.181 283 A CA 1.635 53.664 52.037 -0.013 0.000 0.627 283 A CB -1.514 17.450 19.000 -0.059 0.000 0.818 283 A HN 0.829 nan 8.150 nan 0.000 0.445 284 H N -0.800 118.298 119.070 0.047 0.000 2.321 284 H HA -0.035 4.522 4.556 0.001 0.000 0.300 284 H C 2.562 177.946 175.328 0.093 0.000 1.087 284 H CA 0.810 56.893 56.048 0.058 0.000 1.319 284 H CB -0.027 29.756 29.762 0.034 0.000 1.379 284 H HN 0.569 nan 8.280 nan 0.000 0.501 285 A N 1.079 124.020 122.820 0.203 0.000 1.902 285 A HA -0.168 4.153 4.320 0.002 0.000 0.217 285 A C 2.292 179.989 177.584 0.189 0.000 1.181 285 A CA 1.435 53.569 52.037 0.161 0.000 0.623 285 A CB -0.635 18.421 19.000 0.093 0.000 0.818 285 A HN 0.321 nan 8.150 nan 0.000 0.443 286 L N -1.228 120.087 121.223 0.154 0.000 2.046 286 L HA -0.116 4.225 4.340 0.002 0.000 0.208 286 L C 2.407 179.461 176.870 0.306 0.000 1.077 286 L CA 2.667 57.615 54.840 0.180 0.000 0.747 286 L CB -0.552 41.565 42.059 0.095 0.000 0.896 286 L HN 0.438 nan 8.230 nan 0.000 0.432 287 M N -0.991 118.789 119.600 0.299 0.000 2.117 287 M HA -0.221 4.260 4.480 0.002 0.000 0.262 287 M C 2.124 178.680 176.300 0.425 0.000 1.065 287 M CA 1.918 57.446 55.300 0.379 0.000 1.114 287 M CB -0.316 32.479 32.600 0.325 0.000 1.361 287 M HN 0.301 nan 8.290 nan 0.000 0.408 288 M N -1.866 117.944 119.600 0.350 0.000 2.086 288 M HA -0.214 4.267 4.480 0.002 0.000 0.261 288 M C 2.208 178.719 176.300 0.350 0.000 1.067 288 M CA 1.881 57.384 55.300 0.338 0.000 1.116 288 M CB -0.794 31.960 32.600 0.256 0.000 1.348 288 M HN 0.406 nan 8.290 nan 0.000 0.407 289 Y N 1.324 121.750 120.300 0.211 0.000 2.128 289 Y HA -0.241 4.310 4.550 0.001 0.000 0.284 289 Y C 1.906 177.947 175.900 0.236 0.000 1.154 289 Y CA 1.757 59.965 58.100 0.180 0.000 1.149 289 Y CB -0.263 38.269 38.460 0.120 0.000 0.976 289 Y HN 0.087 nan 8.280 nan 0.000 0.505 290 L N -1.450 119.991 121.223 0.364 0.000 2.109 290 L HA -0.199 4.142 4.340 0.002 0.000 0.207 290 L C 2.222 179.306 176.870 0.356 0.000 1.086 290 L CA 1.308 56.353 54.840 0.341 0.000 0.760 290 L CB -0.779 41.448 42.059 0.280 0.000 0.910 290 L HN 0.265 nan 8.230 nan 0.000 0.437 291 Y N 1.117 121.585 120.300 0.279 0.000 2.274 291 Y HA -0.229 4.322 4.550 0.002 0.000 0.290 291 Y C 2.374 178.248 175.900 -0.044 0.000 1.145 291 Y CA 1.519 59.679 58.100 0.101 0.000 1.203 291 Y CB -0.101 38.359 38.460 -0.000 0.000 0.984 291 Y HN 0.218 nan 8.280 nan 0.000 0.533 292 N N 0.181 118.887 118.700 0.010 0.000 2.415 292 N HA 0.183 4.925 4.740 0.002 0.000 0.176 292 N C 0.432 175.862 175.510 -0.134 0.000 1.042 292 N CA 1.046 54.045 53.050 -0.084 0.000 0.902 292 N CB 0.038 38.543 38.487 0.031 0.000 0.986 292 N HN 0.408 nan 8.380 nan 0.000 0.447 293 A N 0.000 122.737 122.820 -0.139 0.000 2.254 293 A HA 0.000 4.321 4.320 0.002 0.000 0.244 293 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 293 A CB 0.000 18.878 19.000 -0.204 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486