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 3i48_1_B DATA FIRST_RESID 8 DATA SEQUENCE TDLKLVSHNV YMLSTVLYPN WGQYKRADLI GQSSYIKNND VVIFNEAFDN DATA SEQUENCE GASDKLLSNV KKEYPYQTPV LGRSQSGWDK TEGSYSSTVA EDGGVAIVSK DATA SEQUENCE YPIKEKIQHV FKSGcGFDND SNKGFVYTKI EKNGKNVHVI GTHTQSEDSR DATA SEQUENCE cGAGHDRKIR AEQMKEISDF VKKKNIPKDE TVYIGGDLNV NKGTPEFKDM DATA SEQUENCE LKNLNVNDVL YAGHNSTWDP QSNSIAKYNY PNGKPEHLDY IFTDKDHKQP DATA SEQUENCE KQLVNEVVTE KPKPWDVYAA AYYYVYNDFS DHYPIKAYSK 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.732 174.700 0.053 0.000 1.109 8 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 8 T CB 0.000 68.881 68.868 0.021 0.000 0.612 9 D N 2.327 122.772 120.400 0.075 0.000 2.425 9 D HA 0.406 5.021 4.640 -0.041 0.000 0.247 9 D C -0.164 176.198 176.300 0.103 0.000 1.147 9 D CA 0.373 54.462 54.000 0.147 0.000 0.879 9 D CB 0.525 41.399 40.800 0.124 0.000 1.179 9 D HN 0.351 nan 8.370 nan 0.000 0.456 10 L N 2.030 123.315 121.223 0.104 0.000 2.352 10 L HA 0.427 4.742 4.340 -0.041 0.000 0.269 10 L C 0.608 177.446 176.870 -0.053 0.000 1.034 10 L CA -0.909 53.892 54.840 -0.065 0.000 0.806 10 L CB 1.209 43.075 42.059 -0.322 0.000 1.244 10 L HN 0.042 nan 8.230 nan 0.000 0.447 11 K N 2.338 122.728 120.400 -0.016 0.000 2.265 11 K HA 0.667 4.962 4.320 -0.041 0.000 0.267 11 K C -1.377 175.196 176.600 -0.046 0.000 0.994 11 K CA -0.426 55.878 56.287 0.029 0.000 0.860 11 K CB 1.425 33.970 32.500 0.075 0.000 1.099 11 K HN 0.240 nan 8.250 nan 0.000 0.448 12 L N 1.800 122.975 121.223 -0.081 0.000 2.333 12 L HA 0.607 4.922 4.340 -0.041 0.000 0.263 12 L C -0.816 175.999 176.870 -0.092 0.000 1.014 12 L CA -1.058 53.694 54.840 -0.147 0.000 0.820 12 L CB 1.888 43.795 42.059 -0.253 0.000 1.352 12 L HN 0.213 nan 8.230 nan 0.000 0.421 13 V N -0.013 119.816 119.914 -0.143 0.000 2.735 13 V HA 0.698 4.793 4.120 -0.041 0.000 0.310 13 V C -0.635 175.364 176.094 -0.158 0.000 1.061 13 V CA -0.461 61.776 62.300 -0.105 0.000 0.913 13 V CB 2.141 33.931 31.823 -0.055 0.000 1.005 13 V HN 0.746 nan 8.190 nan 0.000 0.428 14 S N 3.010 118.652 115.700 -0.097 0.000 2.500 14 S HA 0.670 5.115 4.470 -0.041 0.000 0.301 14 S C -1.186 173.432 174.600 0.029 0.000 1.092 14 S CA -0.425 57.729 58.200 -0.076 0.000 1.030 14 S CB 0.752 63.924 63.200 -0.047 0.000 1.031 14 S HN 0.918 nan 8.310 nan 0.000 0.483 15 H N 3.607 122.636 119.070 -0.067 0.000 3.083 15 H HA 0.265 4.796 4.556 -0.042 0.000 0.339 15 H C -1.086 174.239 175.328 -0.006 0.000 1.020 15 H CA -0.739 55.311 56.048 0.004 0.000 1.360 15 H CB 0.897 30.735 29.762 0.127 0.000 1.811 15 H HN 0.608 nan 8.280 nan 0.000 0.493 16 N N 4.410 123.065 118.700 -0.074 0.000 2.405 16 N HA -0.010 4.705 4.740 -0.041 0.000 0.260 16 N C 0.843 176.087 175.510 -0.442 0.000 1.152 16 N CA 0.124 52.955 53.050 -0.365 0.000 0.948 16 N CB 1.200 39.245 38.487 -0.737 0.000 1.111 16 N HN 0.503 nan 8.380 nan 0.000 0.485 17 V N 2.567 122.255 119.914 -0.377 0.000 3.647 17 V HA 0.164 4.259 4.120 -0.041 0.000 0.279 17 V C 0.506 176.526 176.094 -0.123 0.000 1.314 17 V CA -0.299 61.782 62.300 -0.364 0.000 1.125 17 V CB -1.727 29.910 31.823 -0.310 0.000 0.907 17 V HN 0.684 nan 8.190 nan 0.000 0.434 18 Y N 1.064 121.205 120.300 -0.264 0.000 3.234 18 Y HA -0.226 4.299 4.550 -0.042 0.000 0.207 18 Y C 0.462 176.275 175.900 -0.144 0.000 1.316 18 Y CA 0.168 58.159 58.100 -0.181 0.000 1.309 18 Y CB -1.264 37.091 38.460 -0.175 0.000 1.408 18 Y HN 0.388 nan 8.280 nan 0.000 0.544 19 M N 2.660 122.138 119.600 -0.202 0.000 3.512 19 M HA 0.273 4.728 4.480 -0.041 0.000 0.231 19 M C 0.091 176.358 176.300 -0.056 0.000 1.345 19 M CA -0.110 55.083 55.300 -0.179 0.000 1.504 19 M CB -0.712 31.767 32.600 -0.202 0.000 1.074 19 M HN 0.240 nan 8.290 nan 0.000 0.615 20 L N 0.424 121.556 121.223 -0.151 0.000 2.473 20 L HA 0.118 4.434 4.340 -0.041 0.000 0.268 20 L C 1.312 178.286 176.870 0.173 0.000 1.215 20 L CA -0.150 54.706 54.840 0.025 0.000 0.823 20 L CB 0.321 42.210 42.059 -0.283 0.000 1.099 20 L HN 0.488 nan 8.230 nan 0.000 0.483 21 S N 0.074 115.934 115.700 0.267 0.000 2.626 21 S HA -0.073 4.372 4.470 -0.041 0.000 0.303 21 S C 1.270 176.006 174.600 0.226 0.000 1.256 21 S CA 0.014 58.344 58.200 0.217 0.000 1.069 21 S CB 0.396 63.696 63.200 0.167 0.000 0.807 21 S HN 0.788 nan 8.310 nan 0.000 0.500 22 T N 2.646 117.305 114.554 0.175 0.000 3.088 22 T HA 0.018 4.343 4.350 -0.041 0.000 0.259 22 T C 1.599 176.366 174.700 0.111 0.000 1.122 22 T CA 0.793 63.001 62.100 0.179 0.000 1.095 22 T CB -0.190 68.809 68.868 0.219 0.000 0.930 22 T HN 0.427 nan 8.240 nan 0.000 0.508 23 V N 1.563 121.520 119.914 0.072 0.000 2.283 23 V HA 0.009 4.105 4.120 -0.041 0.000 0.243 23 V C 2.650 178.713 176.094 -0.051 0.000 1.039 23 V CA 1.414 63.724 62.300 0.016 0.000 1.016 23 V CB -0.601 31.228 31.823 0.010 0.000 0.650 23 V HN 0.443 nan 8.190 nan 0.000 0.449 24 L N -1.547 119.595 121.223 -0.136 0.000 2.131 24 L HA -0.020 4.295 4.340 -0.041 0.000 0.206 24 L C 0.622 177.171 176.870 -0.536 0.000 1.087 24 L CA 1.229 55.811 54.840 -0.430 0.000 0.767 24 L CB -0.217 41.396 42.059 -0.744 0.000 0.917 24 L HN 0.363 nan 8.230 nan 0.000 0.441 25 Y N -0.574 119.797 120.300 0.118 0.000 2.658 25 Y HA 0.289 4.815 4.550 -0.041 0.000 0.362 25 Y C -1.763 174.235 175.900 0.163 0.000 1.017 25 Y CA -2.280 55.929 58.100 0.180 0.000 1.134 25 Y CB -0.020 38.601 38.460 0.268 0.000 1.144 25 Y HN -0.061 nan 8.280 nan 0.000 0.655 26 P HA -0.044 nan 4.420 nan 0.000 0.233 26 P C -0.155 177.205 177.300 0.101 0.000 1.167 26 P CA 0.971 64.147 63.100 0.128 0.000 0.770 26 P CB 0.348 32.084 31.700 0.059 0.000 0.837 27 N N -1.268 117.449 118.700 0.028 0.000 2.378 27 N HA 0.091 4.806 4.740 -0.041 0.000 0.243 27 N C 0.086 175.433 175.510 -0.272 0.000 1.137 27 N CA -0.181 52.783 53.050 -0.143 0.000 0.862 27 N CB -0.288 38.039 38.487 -0.267 0.000 1.116 27 N HN 0.229 nan 8.380 nan 0.000 0.499 28 W N -0.450 120.953 121.300 0.172 0.000 2.846 28 W HA 0.287 4.923 4.660 -0.039 0.000 0.391 28 W C 1.106 177.690 176.519 0.109 0.000 1.011 28 W CA -0.670 56.776 57.345 0.168 0.000 1.832 28 W CB 0.820 30.318 29.460 0.063 0.000 1.151 28 W HN 0.069 nan 8.180 nan 0.000 0.582 29 G N 1.458 110.424 108.800 0.276 0.000 2.283 29 G HA2 -0.434 3.502 3.960 -0.041 0.000 0.280 29 G HA3 -0.434 3.502 3.960 -0.041 0.000 0.280 29 G C 0.841 175.645 174.900 -0.160 0.000 1.029 29 G CA 0.852 45.921 45.100 -0.052 0.000 0.840 29 G HN 0.312 nan 8.290 nan 0.000 0.505 30 Q N -1.242 118.578 119.800 0.034 0.000 2.096 30 Q HA -0.156 4.159 4.340 -0.041 0.000 0.208 30 Q C 2.137 178.084 176.000 -0.089 0.000 0.993 30 Q CA 2.461 58.242 55.803 -0.037 0.000 0.862 30 Q CB -0.309 28.436 28.738 0.011 0.000 0.915 30 Q HN 0.794 nan 8.270 nan 0.000 0.416 31 Y N -0.197 120.059 120.300 -0.072 0.000 2.220 31 Y HA -0.162 4.364 4.550 -0.040 0.000 0.291 31 Y C 2.273 178.123 175.900 -0.085 0.000 1.129 31 Y CA 1.154 59.217 58.100 -0.062 0.000 1.161 31 Y CB 0.046 38.492 38.460 -0.025 0.000 0.997 31 Y HN -0.023 nan 8.280 nan 0.000 0.522 32 K N 0.864 121.289 120.400 0.042 0.000 2.063 32 K HA -0.161 4.134 4.320 -0.041 0.000 0.208 32 K C 1.954 178.459 176.600 -0.158 0.000 1.048 32 K CA 1.522 57.776 56.287 -0.054 0.000 0.928 32 K CB -0.122 32.322 32.500 -0.095 0.000 0.713 32 K HN 0.119 nan 8.250 nan 0.000 0.442 33 R N -0.438 119.886 120.500 -0.294 0.000 2.115 33 R HA 0.006 4.321 4.340 -0.041 0.000 0.230 33 R C 2.291 178.545 176.300 -0.078 0.000 1.111 33 R CA 0.946 56.908 56.100 -0.230 0.000 0.976 33 R CB -0.349 29.779 30.300 -0.286 0.000 0.870 33 R HN 0.269 nan 8.270 nan 0.000 0.445 34 A N 1.593 124.338 122.820 -0.126 0.000 1.908 34 A HA -0.224 4.071 4.320 -0.041 0.000 0.218 34 A C 1.517 179.060 177.584 -0.069 0.000 1.181 34 A CA 1.900 53.852 52.037 -0.141 0.000 0.627 34 A CB -0.400 18.469 19.000 -0.218 0.000 0.818 34 A HN 0.155 nan 8.150 nan 0.000 0.445 35 D N -0.040 120.346 120.400 -0.024 0.000 2.097 35 D HA -0.107 4.509 4.640 -0.041 0.000 0.195 35 D C 1.982 178.315 176.300 0.055 0.000 0.989 35 D CA 1.075 55.085 54.000 0.017 0.000 0.827 35 D CB -0.361 40.462 40.800 0.038 0.000 0.966 35 D HN 0.451 nan 8.370 nan 0.000 0.456 36 L N 0.344 121.623 121.223 0.094 0.000 2.046 36 L HA -0.132 4.183 4.340 -0.041 0.000 0.208 36 L C 2.525 179.573 176.870 0.297 0.000 1.077 36 L CA 0.711 55.691 54.840 0.234 0.000 0.747 36 L CB -0.309 41.910 42.059 0.267 0.000 0.896 36 L HN 0.028 nan 8.230 nan 0.000 0.432 37 I N -0.141 120.538 120.570 0.182 0.000 2.179 37 I HA -0.223 3.922 4.170 -0.041 0.000 0.242 37 I C 2.639 178.680 176.117 -0.126 0.000 1.088 37 I CA 1.501 62.764 61.300 -0.062 0.000 1.357 37 I CB -0.907 37.087 38.000 -0.010 0.000 1.051 37 I HN 0.280 nan 8.210 nan 0.000 0.409 38 G N -0.042 108.730 108.800 -0.047 0.000 2.475 38 G HA2 -0.261 3.674 3.960 -0.041 0.000 0.220 38 G HA3 -0.261 3.674 3.960 -0.041 0.000 0.220 38 G C 1.519 176.401 174.900 -0.030 0.000 1.125 38 G CA 0.606 45.686 45.100 -0.034 0.000 0.755 38 G HN 0.454 nan 8.290 nan 0.000 0.565 39 Q N 0.249 120.052 119.800 0.005 0.000 2.360 39 Q HA 0.178 4.493 4.340 -0.041 0.000 0.202 39 Q C 1.284 177.305 176.000 0.034 0.000 0.915 39 Q CA 0.041 55.863 55.803 0.032 0.000 0.943 39 Q CB 0.549 29.332 28.738 0.075 0.000 1.064 39 Q HN 0.510 nan 8.270 nan 0.000 0.511 40 S N -1.222 114.453 115.700 -0.042 0.000 2.600 40 S HA 0.187 4.632 4.470 -0.041 0.000 0.265 40 S C 0.993 175.533 174.600 -0.099 0.000 1.325 40 S CA -0.506 57.663 58.200 -0.053 0.000 1.002 40 S CB 1.603 64.521 63.200 -0.471 0.000 0.921 40 S HN 0.033 nan 8.310 nan 0.000 0.554 41 S N 0.777 116.489 115.700 0.021 0.000 2.357 41 S HA -0.048 4.397 4.470 -0.041 0.000 0.221 41 S C 1.634 176.217 174.600 -0.028 0.000 1.031 41 S CA 1.327 59.539 58.200 0.021 0.000 0.982 41 S CB -0.839 62.416 63.200 0.092 0.000 0.853 41 S HN 0.922 nan 8.310 nan 0.000 0.458 42 Y N 0.860 121.143 120.300 -0.028 0.000 2.333 42 Y HA 0.071 4.596 4.550 -0.042 0.000 0.290 42 Y C 1.907 177.776 175.900 -0.051 0.000 1.144 42 Y CA 0.500 58.569 58.100 -0.052 0.000 1.228 42 Y CB -0.548 37.853 38.460 -0.098 0.000 0.985 42 Y HN 0.158 nan 8.280 nan 0.000 0.542 43 I N 0.808 120.917 120.570 -0.767 0.000 2.830 43 I HA -0.046 4.099 4.170 -0.041 0.000 0.263 43 I C 0.609 176.690 176.117 -0.061 0.000 1.230 43 I CA 0.417 61.430 61.300 -0.478 0.000 1.480 43 I CB -0.387 37.306 38.000 -0.511 0.000 1.095 43 I HN 0.095 nan 8.210 nan 0.000 0.455 44 K N 0.773 121.141 120.400 -0.054 0.000 2.154 44 K HA 0.246 4.541 4.320 -0.041 0.000 0.264 44 K C 0.331 176.960 176.600 0.049 0.000 1.008 44 K CA -0.010 56.287 56.287 0.017 0.000 0.937 44 K CB 0.338 32.822 32.500 -0.027 0.000 1.002 44 K HN 0.123 nan 8.250 nan 0.000 0.469 45 N N 0.547 119.267 118.700 0.033 0.000 2.776 45 N HA -0.186 4.529 4.740 -0.041 0.000 0.250 45 N C -0.876 174.680 175.510 0.076 0.000 1.112 45 N CA 0.205 53.270 53.050 0.024 0.000 0.733 45 N CB -0.831 37.657 38.487 0.000 0.000 1.097 45 N HN 0.566 nan 8.380 nan 0.000 0.558 46 N N 0.222 119.026 118.700 0.174 0.000 2.502 46 N HA 0.209 4.924 4.740 -0.041 0.000 0.280 46 N C 0.478 176.141 175.510 0.255 0.000 1.223 46 N CA -0.394 52.758 53.050 0.170 0.000 0.966 46 N CB 0.795 39.341 38.487 0.099 0.000 1.203 46 N HN 0.006 nan 8.380 nan 0.000 0.565 47 D N -0.202 120.308 120.400 0.183 0.000 2.259 47 D HA 0.107 4.722 4.640 -0.041 0.000 0.216 47 D C 0.155 176.580 176.300 0.208 0.000 0.961 47 D CA 1.047 55.194 54.000 0.246 0.000 0.878 47 D CB 0.695 41.639 40.800 0.240 0.000 1.009 47 D HN 0.104 nan 8.370 nan 0.000 0.490 48 V N 0.829 120.745 119.914 0.003 0.000 2.888 48 V HA 0.396 4.491 4.120 -0.041 0.000 0.309 48 V C -0.609 175.276 176.094 -0.347 0.000 1.114 48 V CA -0.856 61.356 62.300 -0.148 0.000 0.940 48 V CB 3.117 34.859 31.823 -0.134 0.000 1.021 48 V HN -0.250 nan 8.190 nan 0.000 0.426 49 V N 4.818 124.420 119.914 -0.521 0.000 2.588 49 V HA 0.571 4.666 4.120 -0.041 0.000 0.304 49 V C -0.540 175.177 176.094 -0.629 0.000 1.042 49 V CA -0.485 61.417 62.300 -0.664 0.000 0.877 49 V CB 2.020 33.237 31.823 -1.010 0.000 0.996 49 V HN 0.695 nan 8.190 nan 0.000 0.425 50 I N 4.546 124.809 120.570 -0.512 0.000 2.354 50 I HA 0.506 4.651 4.170 -0.041 0.000 0.292 50 I C -0.950 174.927 176.117 -0.401 0.000 0.989 50 I CA -0.158 60.939 61.300 -0.339 0.000 1.188 50 I CB 1.305 39.215 38.000 -0.149 0.000 1.342 50 I HN 0.398 nan 8.210 nan 0.000 0.457 51 F N 4.395 124.306 119.950 -0.065 0.000 2.492 51 F HA 0.522 5.026 4.527 -0.039 0.000 0.327 51 F C 0.258 175.976 175.800 -0.137 0.000 1.079 51 F CA -0.713 57.227 58.000 -0.099 0.000 0.967 51 F CB 1.301 40.232 39.000 -0.115 0.000 1.169 51 F HN 0.381 nan 8.300 nan 0.000 0.472 52 N N 0.306 118.997 118.700 -0.014 0.000 2.405 52 N HA 0.284 4.999 4.740 -0.041 0.000 0.285 52 N C -0.766 174.492 175.510 -0.420 0.000 1.262 52 N CA -0.771 52.138 53.050 -0.235 0.000 0.773 52 N CB 1.755 40.008 38.487 -0.391 0.000 1.490 52 N HN 0.620 nan 8.380 nan 0.000 0.486 53 E N -0.739 119.051 120.200 -0.683 0.000 2.586 53 E HA -0.231 4.095 4.350 -0.041 0.000 0.259 53 E C -0.725 175.385 176.600 -0.817 0.000 1.107 53 E CA 0.489 56.262 56.400 -1.045 0.000 0.754 53 E CB -1.197 28.228 29.700 -0.458 0.000 1.335 53 E HN 0.589 nan 8.360 nan 0.000 0.411 54 A N 0.265 122.693 122.820 -0.653 0.000 3.118 54 A HA 0.368 4.663 4.320 -0.041 0.000 0.256 54 A C 0.639 178.065 177.584 -0.263 0.000 1.667 54 A CA -0.215 51.599 52.037 -0.372 0.000 1.338 54 A CB -0.521 18.331 19.000 -0.246 0.000 1.127 54 A HN 0.223 nan 8.150 nan 0.000 0.634 55 F N -0.033 119.893 119.950 -0.040 0.000 2.188 55 F HA 0.066 4.568 4.527 -0.041 0.000 0.289 55 F C 1.144 176.938 175.800 -0.009 0.000 1.082 55 F CA 0.162 58.160 58.000 -0.002 0.000 1.282 55 F CB -0.554 38.456 39.000 0.017 0.000 1.060 55 F HN 0.474 nan 8.300 nan 0.000 0.493 56 D N 0.631 121.129 120.400 0.164 0.000 2.434 56 D HA -0.026 4.590 4.640 -0.041 0.000 0.252 56 D C 1.079 177.390 176.300 0.019 0.000 1.185 56 D CA 0.193 54.243 54.000 0.085 0.000 0.886 56 D CB 0.399 41.223 40.800 0.041 0.000 1.148 56 D HN -0.066 nan 8.370 nan 0.000 0.483 57 N N 2.901 121.630 118.700 0.048 0.000 2.069 57 N HA -0.111 4.604 4.740 -0.041 0.000 0.191 57 N C 1.916 177.418 175.510 -0.014 0.000 1.031 57 N CA 1.346 54.412 53.050 0.027 0.000 0.852 57 N CB -0.557 37.962 38.487 0.053 0.000 1.018 57 N HN 0.604 nan 8.380 nan 0.000 0.423 58 G N 0.207 109.019 108.800 0.020 0.000 2.421 58 G HA2 -0.147 3.788 3.960 -0.041 0.000 0.216 58 G HA3 -0.147 3.788 3.960 -0.041 0.000 0.216 58 G C 1.603 176.335 174.900 -0.280 0.000 1.171 58 G CA 1.220 46.342 45.100 0.037 0.000 0.775 58 G HN 0.472 nan 8.290 nan 0.000 0.543 59 A N 0.578 123.058 122.820 -0.568 0.000 1.929 59 A HA 0.097 4.392 4.320 -0.041 0.000 0.216 59 A C 2.694 179.999 177.584 -0.464 0.000 1.176 59 A CA 2.119 53.616 52.037 -0.899 0.000 0.628 59 A CB -0.454 18.108 19.000 -0.730 0.000 0.816 59 A HN 0.304 nan 8.150 nan 0.000 0.444 60 S N 0.345 115.867 115.700 -0.298 0.000 2.368 60 S HA -0.126 4.319 4.470 -0.041 0.000 0.224 60 S C 1.552 176.022 174.600 -0.217 0.000 1.029 60 S CA 1.277 59.324 58.200 -0.255 0.000 0.988 60 S CB -0.381 62.715 63.200 -0.174 0.000 0.838 60 S HN 0.582 nan 8.310 nan 0.000 0.462 61 D N 1.282 121.589 120.400 -0.155 0.000 2.117 61 D HA -0.087 4.529 4.640 -0.041 0.000 0.197 61 D C 1.939 178.169 176.300 -0.116 0.000 0.987 61 D CA 1.066 55.004 54.000 -0.105 0.000 0.829 61 D CB -0.235 40.534 40.800 -0.052 0.000 0.961 61 D HN 0.202 nan 8.370 nan 0.000 0.460 62 K N 0.668 120.976 120.400 -0.153 0.000 2.057 62 K HA -0.110 4.185 4.320 -0.041 0.000 0.207 62 K C 1.968 178.479 176.600 -0.148 0.000 1.049 62 K CA 0.557 56.769 56.287 -0.125 0.000 0.931 62 K CB -0.597 31.814 32.500 -0.149 0.000 0.714 62 K HN 0.062 nan 8.250 nan 0.000 0.440 63 L N 0.664 121.747 121.223 -0.234 0.000 1.989 63 L HA -0.093 4.222 4.340 -0.041 0.000 0.211 63 L C 1.919 178.654 176.870 -0.225 0.000 1.071 63 L CA 1.721 56.394 54.840 -0.278 0.000 0.749 63 L CB -0.588 41.195 42.059 -0.459 0.000 0.890 63 L HN 0.277 nan 8.230 nan 0.000 0.431 64 L N -1.019 120.079 121.223 -0.209 0.000 2.046 64 L HA -0.215 4.100 4.340 -0.041 0.000 0.208 64 L C 2.745 179.594 176.870 -0.036 0.000 1.077 64 L CA 1.592 56.377 54.840 -0.091 0.000 0.747 64 L CB -0.839 41.177 42.059 -0.071 0.000 0.896 64 L HN 0.442 nan 8.230 nan 0.000 0.432 65 S N 0.064 115.731 115.700 -0.054 0.000 2.368 65 S HA -0.168 4.277 4.470 -0.041 0.000 0.225 65 S C 1.832 176.419 174.600 -0.022 0.000 1.030 65 S CA 1.494 59.674 58.200 -0.034 0.000 0.999 65 S CB -0.214 62.967 63.200 -0.033 0.000 0.844 65 S HN 0.424 nan 8.310 nan 0.000 0.459 66 N N 1.287 119.967 118.700 -0.032 0.000 2.120 66 N HA -0.088 4.627 4.740 -0.041 0.000 0.188 66 N C 1.716 177.234 175.510 0.014 0.000 1.024 66 N CA 1.739 54.779 53.050 -0.017 0.000 0.852 66 N CB -0.644 37.822 38.487 -0.034 0.000 1.003 66 N HN 0.580 nan 8.380 nan 0.000 0.424 67 V N -1.625 118.320 119.914 0.052 0.000 3.623 67 V HA 0.186 4.282 4.120 -0.041 0.000 0.271 67 V C 1.872 178.063 176.094 0.162 0.000 1.248 67 V CA 0.577 62.971 62.300 0.157 0.000 1.156 67 V CB -0.395 31.597 31.823 0.282 0.000 0.870 67 V HN 0.055 nan 8.190 nan 0.000 0.453 68 K N 2.159 122.602 120.400 0.072 0.000 2.209 68 K HA -0.185 4.110 4.320 -0.041 0.000 0.204 68 K C 2.089 178.670 176.600 -0.032 0.000 1.048 68 K CA 1.814 58.117 56.287 0.027 0.000 0.940 68 K CB -0.072 32.420 32.500 -0.013 0.000 0.729 68 K HN 0.789 nan 8.250 nan 0.000 0.451 69 K N -0.202 120.173 120.400 -0.040 0.000 2.362 69 K HA -0.151 4.144 4.320 -0.041 0.000 0.200 69 K C 1.656 178.170 176.600 -0.143 0.000 1.046 69 K CA 1.611 57.850 56.287 -0.080 0.000 0.952 69 K CB 0.157 32.621 32.500 -0.060 0.000 0.753 69 K HN 0.196 nan 8.250 nan 0.000 0.466 70 E N -0.506 119.577 120.200 -0.194 0.000 2.421 70 E HA 0.075 4.401 4.350 -0.041 0.000 0.209 70 E C -0.604 175.566 176.600 -0.716 0.000 0.871 70 E CA -0.261 55.856 56.400 -0.472 0.000 1.064 70 E CB 0.554 29.901 29.700 -0.588 0.000 1.075 70 E HN 0.363 nan 8.360 nan 0.000 0.513 71 Y N 0.784 121.055 120.300 -0.047 0.000 2.748 71 Y HA 0.317 4.842 4.550 -0.041 0.000 0.359 71 Y C -2.045 173.835 175.900 -0.032 0.000 1.030 71 Y CA -2.247 55.838 58.100 -0.026 0.000 1.169 71 Y CB 1.451 39.906 38.460 -0.009 0.000 1.127 71 Y HN 0.085 nan 8.280 nan 0.000 0.644 72 P HA -0.143 nan 4.420 nan 0.000 0.223 72 P C -0.400 176.749 177.300 -0.253 0.000 1.151 72 P CA 1.164 64.158 63.100 -0.176 0.000 0.787 72 P CB 0.235 31.738 31.700 -0.329 0.000 0.788 73 Y N 0.723 121.029 120.300 0.010 0.000 2.341 73 Y HA 0.387 4.913 4.550 -0.039 0.000 0.340 73 Y C 1.025 176.928 175.900 0.004 0.000 0.997 73 Y CA 0.002 58.101 58.100 -0.001 0.000 1.149 73 Y CB 1.002 39.465 38.460 0.005 0.000 1.171 73 Y HN -0.073 nan 8.280 nan 0.000 0.494 74 Q N 1.360 121.215 119.800 0.091 0.000 2.345 74 Q HA 0.373 4.689 4.340 -0.041 0.000 0.275 74 Q C -0.679 175.294 176.000 -0.045 0.000 1.063 74 Q CA -1.118 54.706 55.803 0.035 0.000 0.819 74 Q CB 2.560 31.307 28.738 0.016 0.000 1.356 74 Q HN 0.735 nan 8.270 nan 0.000 0.418 75 T N -1.396 113.117 114.554 -0.069 0.000 2.849 75 T HA 0.519 4.844 4.350 -0.041 0.000 0.284 75 T C -2.238 172.298 174.700 -0.274 0.000 1.004 75 T CA -1.441 60.511 62.100 -0.247 0.000 1.021 75 T CB 0.556 69.354 68.868 -0.117 0.000 1.013 75 T HN 0.180 nan 8.240 nan 0.000 0.527 76 P HA 0.262 nan 4.420 nan 0.000 0.272 76 P C -0.664 176.691 177.300 0.093 0.000 1.254 76 P CA -0.687 62.251 63.100 -0.271 0.000 0.795 76 P CB 0.193 31.619 31.700 -0.458 0.000 1.022 77 V N 1.698 121.726 119.914 0.190 0.000 2.455 77 V HA 0.036 4.131 4.120 -0.041 0.000 0.273 77 V C 0.704 177.036 176.094 0.396 0.000 1.045 77 V CA -0.564 61.885 62.300 0.247 0.000 0.976 77 V CB 0.335 32.238 31.823 0.133 0.000 0.993 77 V HN 0.402 nan 8.190 nan 0.000 0.475 78 L N 5.833 127.270 121.223 0.357 0.000 2.653 78 L HA 0.345 4.660 4.340 -0.041 0.000 0.288 78 L C 1.246 178.204 176.870 0.146 0.000 1.243 78 L CA 1.925 56.858 54.840 0.155 0.000 0.906 78 L CB -0.200 41.865 42.059 0.010 0.000 1.154 78 L HN 1.038 nan 8.230 nan 0.000 0.498 79 G N 3.351 112.225 108.800 0.123 0.000 2.159 79 G HA2 -0.353 3.583 3.960 -0.041 0.000 0.256 79 G HA3 -0.353 3.583 3.960 -0.041 0.000 0.256 79 G C 1.252 176.316 174.900 0.273 0.000 0.977 79 G CA 0.640 45.867 45.100 0.211 0.000 0.652 79 G HN 0.829 nan 8.290 nan 0.000 0.531 80 R N 0.605 121.282 120.500 0.295 0.000 2.075 80 R HA 0.284 4.599 4.340 -0.041 0.000 0.226 80 R C 1.529 177.998 176.300 0.282 0.000 1.114 80 R CA 1.991 58.238 56.100 0.244 0.000 0.972 80 R CB -0.022 30.401 30.300 0.206 0.000 0.869 80 R HN 0.956 nan 8.270 nan 0.000 0.437 81 S N -2.590 113.313 115.700 0.338 0.000 2.724 81 S HA 0.127 4.572 4.470 -0.041 0.000 0.278 81 S C -0.111 174.574 174.600 0.142 0.000 1.190 81 S CA -0.956 57.413 58.200 0.282 0.000 0.860 81 S CB 1.215 64.526 63.200 0.185 0.000 1.206 81 S HN 0.164 nan 8.310 nan 0.000 0.507 82 Q N 0.413 120.221 119.800 0.014 0.000 2.384 82 Q HA 0.322 4.637 4.340 -0.041 0.000 0.207 82 Q C -0.091 176.013 176.000 0.173 0.000 0.904 82 Q CA 0.168 55.950 55.803 -0.035 0.000 0.933 82 Q CB 0.352 28.974 28.738 -0.192 0.000 1.077 82 Q HN 0.633 nan 8.270 nan 0.000 0.522 83 S N -0.026 115.752 115.700 0.129 0.000 2.562 83 S HA 0.331 4.776 4.470 -0.041 0.000 0.281 83 S C 1.059 175.641 174.600 -0.030 0.000 1.333 83 S CA 0.467 58.702 58.200 0.057 0.000 1.052 83 S CB 1.004 64.217 63.200 0.021 0.000 0.884 83 S HN 0.595 nan 8.310 nan 0.000 0.506 84 G N 1.124 109.861 108.800 -0.106 0.000 2.175 84 G HA2 -0.217 3.718 3.960 -0.041 0.000 0.244 84 G HA3 -0.217 3.718 3.960 -0.041 0.000 0.244 84 G C -0.393 174.236 174.900 -0.451 0.000 0.982 84 G CA -0.342 44.573 45.100 -0.307 0.000 0.641 84 G HN 0.615 nan 8.290 nan 0.000 0.527 85 W N 0.268 121.561 121.300 -0.011 0.000 2.627 85 W HA 0.653 5.288 4.660 -0.043 0.000 0.339 85 W C 0.822 177.347 176.519 0.010 0.000 1.058 85 W CA -0.752 56.591 57.345 -0.003 0.000 1.223 85 W CB 1.030 30.468 29.460 -0.036 0.000 1.389 85 W HN -0.107 nan 8.180 nan 0.000 0.541 86 D N 1.029 121.610 120.400 0.302 0.000 2.144 86 D HA -0.063 4.552 4.640 -0.041 0.000 0.200 86 D C 0.400 176.805 176.300 0.174 0.000 0.978 86 D CA 1.460 55.581 54.000 0.200 0.000 0.833 86 D CB 0.465 41.384 40.800 0.199 0.000 0.961 86 D HN 0.091 nan 8.370 nan 0.000 0.470 87 K N -0.034 120.483 120.400 0.194 0.000 2.523 87 K HA 0.335 4.630 4.320 -0.041 0.000 0.257 87 K C -1.001 175.584 176.600 -0.024 0.000 0.932 87 K CA -0.403 55.936 56.287 0.086 0.000 0.812 87 K CB 2.359 34.912 32.500 0.088 0.000 1.326 87 K HN -0.233 nan 8.250 nan 0.000 0.433 88 T N 2.437 116.914 114.554 -0.129 0.000 2.779 88 T HA 0.447 4.772 4.350 -0.041 0.000 0.280 88 T C -0.250 174.315 174.700 -0.225 0.000 0.987 88 T CA -0.656 61.261 62.100 -0.304 0.000 0.966 88 T CB 1.180 69.794 68.868 -0.423 0.000 0.933 88 T HN 0.579 nan 8.240 nan 0.000 0.442 89 E N 1.659 121.692 120.200 -0.278 0.000 2.450 89 E HA 0.775 5.100 4.350 -0.041 0.000 0.272 89 E C 0.385 176.683 176.600 -0.503 0.000 0.967 89 E CA -1.300 54.942 56.400 -0.263 0.000 0.818 89 E CB 0.928 30.568 29.700 -0.101 0.000 1.401 89 E HN 0.768 nan 8.360 nan 0.000 0.450 90 G N 0.411 108.882 108.800 -0.549 0.000 2.601 90 G HA2 -0.282 3.653 3.960 -0.041 0.000 0.252 90 G HA3 -0.282 3.653 3.960 -0.041 0.000 0.252 90 G C -0.037 174.709 174.900 -0.256 0.000 1.294 90 G CA -0.072 44.668 45.100 -0.601 0.000 0.912 90 G HN 0.568 nan 8.290 nan 0.000 0.574 91 S N 0.353 115.951 115.700 -0.170 0.000 2.994 91 S HA 0.270 4.715 4.470 -0.041 0.000 0.247 91 S C 0.207 174.774 174.600 -0.055 0.000 1.323 91 S CA 0.111 58.270 58.200 -0.068 0.000 1.246 91 S CB -0.253 62.932 63.200 -0.025 0.000 0.994 91 S HN 0.694 nan 8.310 nan 0.000 0.484 92 Y N 2.976 123.177 120.300 -0.165 0.000 2.729 92 Y HA 0.107 4.632 4.550 -0.042 0.000 0.331 92 Y C 0.529 176.378 175.900 -0.084 0.000 1.208 92 Y CA 0.192 58.207 58.100 -0.142 0.000 1.521 92 Y CB 0.155 38.517 38.460 -0.164 0.000 1.233 92 Y HN 0.249 nan 8.280 nan 0.000 0.539 93 S N 4.041 119.356 115.700 -0.642 0.000 2.437 93 S HA 0.282 4.727 4.470 -0.041 0.000 0.305 93 S C 0.558 174.747 174.600 -0.686 0.000 1.109 93 S CA -0.598 57.317 58.200 -0.474 0.000 1.099 93 S CB 1.270 64.313 63.200 -0.261 0.000 1.004 93 S HN 0.792 nan 8.310 nan 0.000 0.475 94 S N 2.694 118.183 115.700 -0.353 0.000 2.607 94 S HA 0.005 4.450 4.470 -0.041 0.000 0.224 94 S C 1.572 176.100 174.600 -0.119 0.000 0.969 94 S CA 1.052 59.148 58.200 -0.174 0.000 0.927 94 S CB -0.091 63.130 63.200 0.034 0.000 0.772 94 S HN 0.943 nan 8.310 nan 0.000 0.533 95 T N -1.327 113.145 114.554 -0.137 0.000 3.040 95 T HA 0.266 4.591 4.350 -0.041 0.000 0.266 95 T C 0.526 175.175 174.700 -0.085 0.000 1.005 95 T CA -0.174 61.876 62.100 -0.083 0.000 0.906 95 T CB -0.459 68.374 68.868 -0.060 0.000 1.082 95 T HN 0.121 nan 8.240 nan 0.000 0.531 96 V N 0.351 120.195 119.914 -0.118 0.000 3.096 96 V HA 0.747 4.842 4.120 -0.041 0.000 0.306 96 V C 1.868 177.921 176.094 -0.070 0.000 1.088 96 V CA -0.120 62.123 62.300 -0.096 0.000 1.129 96 V CB 0.056 31.810 31.823 -0.114 0.000 1.014 96 V HN 0.291 nan 8.190 nan 0.000 0.486 97 A N 1.257 124.041 122.820 -0.059 0.000 1.968 97 A HA 0.095 4.390 4.320 -0.041 0.000 0.217 97 A C 1.148 178.709 177.584 -0.038 0.000 1.169 97 A CA 1.289 53.300 52.037 -0.043 0.000 0.638 97 A CB -0.384 18.592 19.000 -0.040 0.000 0.812 97 A HN 0.961 nan 8.150 nan 0.000 0.446 98 E N 0.184 120.349 120.200 -0.058 0.000 2.256 98 E HA 0.437 4.762 4.350 -0.041 0.000 0.267 98 E C -0.967 175.642 176.600 0.015 0.000 0.892 98 E CA -0.866 55.502 56.400 -0.055 0.000 0.775 98 E CB 1.314 30.875 29.700 -0.233 0.000 1.207 98 E HN 0.412 nan 8.360 nan 0.000 0.420 99 D N 0.961 121.436 120.400 0.125 0.000 2.398 99 D HA 0.228 4.844 4.640 -0.041 0.000 0.264 99 D C 1.094 177.569 176.300 0.291 0.000 1.263 99 D CA -0.076 54.029 54.000 0.174 0.000 1.037 99 D CB 0.186 41.103 40.800 0.196 0.000 1.101 99 D HN 0.461 nan 8.370 nan 0.000 0.551 100 G N -2.802 106.142 108.800 0.240 0.000 2.777 100 G HA2 0.318 4.253 3.960 -0.041 0.000 0.211 100 G HA3 0.318 4.253 3.960 -0.041 0.000 0.211 100 G C 1.216 176.291 174.900 0.291 0.000 1.149 100 G CA 0.152 45.406 45.100 0.257 0.000 0.785 100 G HN 1.190 nan 8.290 nan 0.000 0.536 101 G N -1.152 107.751 108.800 0.172 0.000 2.168 101 G HA2 -0.256 3.680 3.960 -0.041 0.000 0.263 101 G HA3 -0.256 3.680 3.960 -0.041 0.000 0.263 101 G C 0.221 175.026 174.900 -0.158 0.000 0.977 101 G CA 0.414 45.359 45.100 -0.258 0.000 0.659 101 G HN 0.768 nan 8.290 nan 0.000 0.533 102 V N 0.495 120.421 119.914 0.019 0.000 2.427 102 V HA 0.843 4.938 4.120 -0.041 0.000 0.286 102 V C 0.513 176.688 176.094 0.135 0.000 1.034 102 V CA 0.053 62.395 62.300 0.069 0.000 0.893 102 V CB 1.450 33.330 31.823 0.095 0.000 0.982 102 V HN 1.323 nan 8.190 nan 0.000 0.452 103 A N 5.509 128.424 122.820 0.158 0.000 2.539 103 A HA 0.916 5.211 4.320 -0.041 0.000 0.296 103 A C -1.163 176.503 177.584 0.138 0.000 1.073 103 A CA -0.579 51.571 52.037 0.189 0.000 0.700 103 A CB 1.494 20.610 19.000 0.194 0.000 1.296 103 A HN 0.700 nan 8.150 nan 0.000 0.405 104 I N 1.573 122.200 120.570 0.094 0.000 2.509 104 I HA 0.583 4.728 4.170 -0.041 0.000 0.293 104 I C -0.399 175.714 176.117 -0.007 0.000 1.020 104 I CA -1.063 60.232 61.300 -0.008 0.000 1.088 104 I CB 2.046 40.045 38.000 -0.000 0.000 1.267 104 I HN 0.607 nan 8.210 nan 0.000 0.430 105 V N 2.027 121.886 119.914 -0.092 0.000 2.864 105 V HA 0.884 4.979 4.120 -0.041 0.000 0.314 105 V C -0.557 175.517 176.094 -0.032 0.000 1.073 105 V CA -0.413 61.875 62.300 -0.020 0.000 0.956 105 V CB 1.877 33.717 31.823 0.028 0.000 1.023 105 V HN 0.777 nan 8.190 nan 0.000 0.435 106 S N 1.486 117.285 115.700 0.165 0.000 2.537 106 S HA 0.468 4.913 4.470 -0.041 0.000 0.270 106 S C 0.133 174.933 174.600 0.333 0.000 1.142 106 S CA -0.124 58.209 58.200 0.221 0.000 0.870 106 S CB 2.086 65.359 63.200 0.123 0.000 1.112 106 S HN 1.229 nan 8.310 nan 0.000 0.466 107 K N 1.749 122.288 120.400 0.230 0.000 2.426 107 K HA 0.192 4.487 4.320 -0.041 0.000 0.193 107 K C -0.635 175.794 176.600 -0.285 0.000 1.028 107 K CA 0.292 56.540 56.287 -0.066 0.000 1.047 107 K CB -0.088 32.218 32.500 -0.324 0.000 0.821 107 K HN 0.488 nan 8.250 nan 0.000 0.513 108 Y N 1.353 121.665 120.300 0.020 0.000 2.420 108 Y HA 0.367 4.894 4.550 -0.039 0.000 0.334 108 Y C -2.358 173.160 175.900 -0.637 0.000 1.094 108 Y CA -3.218 54.760 58.100 -0.202 0.000 1.126 108 Y CB 1.100 39.476 38.460 -0.140 0.000 1.217 108 Y HN -0.127 nan 8.280 nan 0.000 0.462 109 P HA -0.012 nan 4.420 nan 0.000 0.260 109 P C -0.605 176.368 177.300 -0.545 0.000 1.172 109 P CA 0.705 63.076 63.100 -1.215 0.000 0.760 109 P CB 0.258 31.644 31.700 -0.523 0.000 0.773 110 I N 4.779 125.110 120.570 -0.399 0.000 2.301 110 I HA 0.090 4.235 4.170 -0.041 0.000 0.292 110 I C 1.452 177.533 176.117 -0.059 0.000 1.046 110 I CA -0.325 60.897 61.300 -0.129 0.000 1.282 110 I CB 1.004 38.995 38.000 -0.014 0.000 1.409 110 I HN 0.227 nan 8.210 nan 0.000 0.484 111 K N 4.512 124.880 120.400 -0.054 0.000 2.314 111 K HA 0.156 4.451 4.320 -0.041 0.000 0.198 111 K C 0.333 176.968 176.600 0.059 0.000 1.045 111 K CA 0.565 56.852 56.287 0.001 0.000 0.988 111 K CB 0.258 32.755 32.500 -0.005 0.000 0.783 111 K HN 0.606 nan 8.250 nan 0.000 0.484 112 E N 0.845 121.092 120.200 0.079 0.000 2.354 112 E HA 0.176 4.501 4.350 -0.041 0.000 0.283 112 E C -1.721 174.992 176.600 0.188 0.000 0.938 112 E CA -0.551 55.953 56.400 0.173 0.000 0.777 112 E CB 1.392 31.263 29.700 0.286 0.000 1.222 112 E HN -0.039 nan 8.360 nan 0.000 0.423 113 K N 4.441 124.995 120.400 0.256 0.000 2.507 113 K HA 0.594 4.889 4.320 -0.041 0.000 0.252 113 K C -0.759 176.174 176.600 0.556 0.000 0.943 113 K CA -0.687 55.814 56.287 0.357 0.000 0.808 113 K CB 1.551 34.182 32.500 0.219 0.000 1.142 113 K HN 0.306 nan 8.250 nan 0.000 0.426 114 I N 2.821 123.722 120.570 0.551 0.000 2.498 114 I HA 0.169 4.314 4.170 -0.041 0.000 0.290 114 I C -0.499 175.555 176.117 -0.106 0.000 1.032 114 I CA -0.953 60.535 61.300 0.312 0.000 1.073 114 I CB 2.383 40.600 38.000 0.362 0.000 1.251 114 I HN 0.685 nan 8.210 nan 0.000 0.426 115 Q N 4.965 124.388 119.800 -0.628 0.000 2.274 115 Q HA 0.542 4.857 4.340 -0.041 0.000 0.260 115 Q C -1.231 174.347 176.000 -0.703 0.000 0.974 115 Q CA -0.766 54.468 55.803 -0.949 0.000 0.876 115 Q CB 2.340 30.074 28.738 -1.673 0.000 1.297 115 Q HN 0.689 nan 8.270 nan 0.000 0.446 116 H N 1.325 119.806 119.070 -0.982 0.000 2.924 116 H HA 0.468 5.003 4.556 -0.036 0.000 0.333 116 H C -1.633 173.193 175.328 -0.837 0.000 0.979 116 H CA -0.801 54.668 56.048 -0.964 0.000 1.326 116 H CB 1.533 30.325 29.762 -1.617 0.000 1.600 116 H HN 0.535 nan 8.280 nan 0.000 0.520 117 V N 6.200 125.770 119.914 -0.573 0.000 2.407 117 V HA 0.149 4.244 4.120 -0.041 0.000 0.278 117 V C -0.082 175.902 176.094 -0.182 0.000 1.037 117 V CA -0.532 61.553 62.300 -0.359 0.000 0.900 117 V CB 0.166 31.875 31.823 -0.190 0.000 0.983 117 V HN 0.603 nan 8.190 nan 0.000 0.459 118 F N 3.683 123.676 119.950 0.070 0.000 2.602 118 F HA 0.159 4.659 4.527 -0.046 0.000 0.367 118 F C 1.411 177.238 175.800 0.046 0.000 1.126 118 F CA -0.269 57.804 58.000 0.121 0.000 1.321 118 F CB 0.235 39.293 39.000 0.098 0.000 1.094 118 F HN 0.415 nan 8.300 nan 0.000 0.594 119 K N 0.682 121.257 120.400 0.290 0.000 2.057 119 K HA -0.043 4.252 4.320 -0.041 0.000 0.207 119 K C 0.362 177.026 176.600 0.105 0.000 1.049 119 K CA 1.047 57.422 56.287 0.146 0.000 0.931 119 K CB -0.080 32.499 32.500 0.132 0.000 0.714 119 K HN 0.504 nan 8.250 nan 0.000 0.440 120 S N -1.233 114.529 115.700 0.103 0.000 2.600 120 S HA 0.800 5.245 4.470 -0.041 0.000 0.300 120 S C -0.302 174.303 174.600 0.008 0.000 1.087 120 S CA -0.576 57.645 58.200 0.035 0.000 0.965 120 S CB 2.193 65.393 63.200 -0.000 0.000 1.089 120 S HN 0.326 nan 8.310 nan 0.000 0.496 121 G N 0.155 108.933 108.800 -0.036 0.000 2.733 121 G HA2 0.534 4.469 3.960 -0.041 0.000 0.297 121 G HA3 0.534 4.469 3.960 -0.041 0.000 0.297 121 G C -0.800 174.047 174.900 -0.088 0.000 1.452 121 G CA -0.526 44.539 45.100 -0.058 0.000 0.940 121 G HN 1.117 nan 8.290 nan 0.000 0.547 122 c N 0.298 118.827 118.600 -0.118 0.000 2.719 122 c HA 1.045 5.590 4.570 -0.041 0.000 0.327 122 c C 1.547 175.645 174.090 0.013 0.000 1.238 122 c CA 0.320 56.606 56.329 -0.072 0.000 1.727 122 c CB 1.115 43.527 42.510 -0.164 0.000 2.256 122 c HN 2.776 nan 8.230 nan 0.000 0.489 123 G N 0.896 109.725 108.800 0.049 0.000 2.596 123 G HA2 -0.293 3.642 3.960 -0.041 0.000 0.295 123 G HA3 -0.293 3.642 3.960 -0.041 0.000 0.295 123 G C 0.145 175.088 174.900 0.072 0.000 1.240 123 G CA 0.926 46.095 45.100 0.114 0.000 0.985 123 G HN 0.991 nan 8.290 nan 0.000 0.555 124 F N 0.756 120.705 119.950 -0.003 0.000 2.293 124 F HA 0.034 4.536 4.527 -0.042 0.000 0.300 124 F C 2.573 178.346 175.800 -0.043 0.000 1.086 124 F CA 1.378 59.370 58.000 -0.013 0.000 1.375 124 F CB -0.109 38.895 39.000 0.006 0.000 1.045 124 F HN 0.262 nan 8.300 nan 0.000 0.516 125 D N -0.059 120.420 120.400 0.131 0.000 2.219 125 D HA -0.168 4.448 4.640 -0.041 0.000 0.205 125 D C 1.827 178.135 176.300 0.013 0.000 0.970 125 D CA 0.754 54.780 54.000 0.043 0.000 0.851 125 D CB -0.556 40.255 40.800 0.019 0.000 0.943 125 D HN 0.175 nan 8.370 nan 0.000 0.488 126 N N 0.682 119.381 118.700 -0.000 0.000 2.192 126 N HA -0.181 4.534 4.740 -0.041 0.000 0.188 126 N C 0.392 175.881 175.510 -0.034 0.000 1.013 126 N CA 1.011 54.049 53.050 -0.019 0.000 0.863 126 N CB 0.026 38.495 38.487 -0.030 0.000 0.990 126 N HN -0.083 nan 8.380 nan 0.000 0.430 127 D N -0.386 119.986 120.400 -0.046 0.000 3.060 127 D HA 0.154 4.769 4.640 -0.041 0.000 0.245 127 D C -0.972 175.289 176.300 -0.064 0.000 1.274 127 D CA -0.198 53.765 54.000 -0.061 0.000 0.864 127 D CB -0.461 40.294 40.800 -0.075 0.000 1.073 127 D HN 0.308 nan 8.370 nan 0.000 0.473 128 S N -1.068 114.600 115.700 -0.053 0.000 2.596 128 S HA 0.359 4.804 4.470 -0.041 0.000 0.270 128 S C -0.301 174.279 174.600 -0.033 0.000 1.155 128 S CA -1.059 57.114 58.200 -0.045 0.000 0.827 128 S CB 0.864 64.044 63.200 -0.032 0.000 1.130 128 S HN 0.074 nan 8.310 nan 0.000 0.467 129 N N 0.608 119.295 118.700 -0.021 0.000 2.575 129 N HA 0.178 4.893 4.740 -0.041 0.000 0.275 129 N C -0.575 174.930 175.510 -0.008 0.000 1.202 129 N CA -0.337 52.684 53.050 -0.049 0.000 0.945 129 N CB 0.160 38.596 38.487 -0.086 0.000 1.247 129 N HN 0.418 nan 8.380 nan 0.000 0.510 130 K N 0.439 120.873 120.400 0.057 0.000 2.469 130 K HA 0.197 4.492 4.320 -0.041 0.000 0.274 130 K C 0.713 177.222 176.600 -0.151 0.000 0.983 130 K CA 0.208 56.547 56.287 0.087 0.000 0.974 130 K CB 0.750 33.364 32.500 0.191 0.000 0.913 130 K HN 0.309 nan 8.250 nan 0.000 0.493 131 G N 1.304 109.815 108.800 -0.481 0.000 2.441 131 G HA2 0.332 4.267 3.960 -0.041 0.000 0.225 131 G HA3 0.332 4.267 3.960 -0.041 0.000 0.225 131 G C -1.808 172.654 174.900 -0.730 0.000 1.200 131 G CA -0.745 43.501 45.100 -1.424 0.000 0.947 131 G HN 0.551 nan 8.290 nan 0.000 0.484 132 F N -1.058 118.547 119.950 -0.575 0.000 2.613 132 F HA 0.880 5.391 4.527 -0.027 0.000 0.314 132 F C -0.947 174.718 175.800 -0.225 0.000 1.075 132 F CA -1.523 56.313 58.000 -0.273 0.000 0.945 132 F CB 1.928 40.810 39.000 -0.197 0.000 1.310 132 F HN 0.422 nan 8.300 nan 0.000 0.467 133 V N 2.411 122.388 119.914 0.104 0.000 2.448 133 V HA 0.338 4.434 4.120 -0.041 0.000 0.295 133 V C -1.429 174.810 176.094 0.242 0.000 1.025 133 V CA -0.757 61.593 62.300 0.083 0.000 0.859 133 V CB 1.482 33.414 31.823 0.182 0.000 0.988 133 V HN 0.828 nan 8.190 nan 0.000 0.431 134 Y N 4.366 124.736 120.300 0.116 0.000 2.341 134 Y HA 0.700 5.221 4.550 -0.048 0.000 0.337 134 Y C 0.267 176.304 175.900 0.229 0.000 1.014 134 Y CA -0.420 57.786 58.100 0.176 0.000 1.111 134 Y CB 1.760 40.316 38.460 0.159 0.000 1.194 134 Y HN 0.741 nan 8.280 nan 0.000 0.462 135 T N 3.608 117.770 114.554 -0.652 0.000 2.876 135 T HA 0.421 4.746 4.350 -0.041 0.000 0.289 135 T C -1.205 172.987 174.700 -0.846 0.000 1.014 135 T CA -1.171 60.596 62.100 -0.555 0.000 0.986 135 T CB 1.737 70.485 68.868 -0.201 0.000 1.021 135 T HN 0.735 nan 8.240 nan 0.000 0.458 136 K N 2.917 123.028 120.400 -0.482 0.000 2.235 136 K HA 0.672 4.968 4.320 -0.041 0.000 0.266 136 K C -1.246 175.225 176.600 -0.216 0.000 0.980 136 K CA -0.931 55.180 56.287 -0.294 0.000 0.849 136 K CB 0.804 33.318 32.500 0.025 0.000 1.098 136 K HN 0.697 nan 8.250 nan 0.000 0.445 137 I N 3.020 123.439 120.570 -0.252 0.000 2.498 137 I HA 0.207 4.352 4.170 -0.041 0.000 0.290 137 I C -0.544 175.466 176.117 -0.180 0.000 1.032 137 I CA -0.792 60.399 61.300 -0.181 0.000 1.073 137 I CB 2.106 40.025 38.000 -0.135 0.000 1.251 137 I HN 0.657 nan 8.210 nan 0.000 0.426 138 E N 6.946 127.055 120.200 -0.151 0.000 2.146 138 E HA 0.324 4.649 4.350 -0.041 0.000 0.282 138 E C -0.967 175.531 176.600 -0.171 0.000 0.989 138 E CA -0.577 55.741 56.400 -0.136 0.000 0.799 138 E CB 1.253 30.896 29.700 -0.095 0.000 1.088 138 E HN 0.430 nan 8.360 nan 0.000 0.397 139 K N 3.874 124.130 120.400 -0.240 0.000 2.427 139 K HA 0.235 4.530 4.320 -0.041 0.000 0.252 139 K C -0.567 175.885 176.600 -0.247 0.000 0.931 139 K CA -0.575 55.458 56.287 -0.422 0.000 0.793 139 K CB 0.904 32.989 32.500 -0.692 0.000 1.211 139 K HN 0.487 nan 8.250 nan 0.000 0.426 140 N N 2.434 121.014 118.700 -0.199 0.000 2.710 140 N HA -0.224 4.491 4.740 -0.041 0.000 0.249 140 N C 0.438 175.912 175.510 -0.060 0.000 1.059 140 N CA 1.692 54.686 53.050 -0.094 0.000 0.720 140 N CB -1.257 37.177 38.487 -0.088 0.000 0.983 140 N HN 1.081 nan 8.380 nan 0.000 0.544 141 G N -2.100 106.667 108.800 -0.055 0.000 2.148 141 G HA2 -0.367 3.569 3.960 -0.041 0.000 0.254 141 G HA3 -0.367 3.569 3.960 -0.041 0.000 0.254 141 G C 0.059 174.938 174.900 -0.034 0.000 0.981 141 G CA 1.112 46.192 45.100 -0.034 0.000 0.670 141 G HN 0.519 nan 8.290 nan 0.000 0.528 142 K N 0.034 120.401 120.400 -0.054 0.000 2.385 142 K HA 0.612 4.907 4.320 -0.041 0.000 0.248 142 K C -0.307 176.254 176.600 -0.064 0.000 0.955 142 K CA -0.964 55.300 56.287 -0.039 0.000 0.816 142 K CB 0.865 33.348 32.500 -0.028 0.000 1.250 142 K HN 0.084 nan 8.250 nan 0.000 0.434 143 N N 0.433 119.106 118.700 -0.044 0.000 2.518 143 N HA 0.400 5.116 4.740 -0.041 0.000 0.283 143 N C -1.160 174.267 175.510 -0.137 0.000 1.119 143 N CA -0.466 52.515 53.050 -0.116 0.000 0.983 143 N CB 1.551 39.983 38.487 -0.091 0.000 1.139 143 N HN 0.239 nan 8.380 nan 0.000 0.465 144 V N 2.205 121.958 119.914 -0.267 0.000 3.078 144 V HA 0.442 4.537 4.120 -0.041 0.000 0.311 144 V C -1.328 174.549 176.094 -0.363 0.000 1.138 144 V CA -0.639 61.575 62.300 -0.143 0.000 1.007 144 V CB 2.010 33.848 31.823 0.024 0.000 1.045 144 V HN 0.720 nan 8.190 nan 0.000 0.432 145 H N 3.448 122.577 119.070 0.098 0.000 2.600 145 H HA 0.709 5.245 4.556 -0.034 0.000 0.357 145 H C -1.387 174.009 175.328 0.113 0.000 1.106 145 H CA -0.559 55.526 56.048 0.063 0.000 1.193 145 H CB 2.185 32.052 29.762 0.175 0.000 1.594 145 H HN 0.454 nan 8.280 nan 0.000 0.526 146 V N 4.833 124.794 119.914 0.077 0.000 2.569 146 V HA 0.299 4.394 4.120 -0.041 0.000 0.301 146 V C -0.029 176.108 176.094 0.073 0.000 1.044 146 V CA -0.545 61.822 62.300 0.111 0.000 0.874 146 V CB 2.140 33.974 31.823 0.018 0.000 1.002 146 V HN 0.599 nan 8.190 nan 0.000 0.424 147 I N 3.577 124.236 120.570 0.148 0.000 2.377 147 I HA 0.710 4.855 4.170 -0.041 0.000 0.293 147 I C 0.674 176.863 176.117 0.121 0.000 0.987 147 I CA -0.256 61.136 61.300 0.152 0.000 1.185 147 I CB 1.997 40.061 38.000 0.105 0.000 1.341 147 I HN 0.742 nan 8.210 nan 0.000 0.455 148 G N 3.114 111.996 108.800 0.136 0.000 2.452 148 G HA2 0.637 4.572 3.960 -0.041 0.000 0.324 148 G HA3 0.637 4.572 3.960 -0.041 0.000 0.324 148 G C -0.961 174.042 174.900 0.171 0.000 1.214 148 G CA -0.265 44.905 45.100 0.116 0.000 0.947 148 G HN 0.487 nan 8.290 nan 0.000 0.478 149 T N -0.789 113.874 114.554 0.182 0.000 2.762 149 T HA 0.607 4.932 4.350 -0.041 0.000 0.301 149 T C -1.815 173.064 174.700 0.299 0.000 1.299 149 T CA -0.657 61.599 62.100 0.260 0.000 1.005 149 T CB 1.667 70.735 68.868 0.333 0.000 1.377 149 T HN 0.700 nan 8.240 nan 0.000 0.504 150 H N 1.213 120.419 119.070 0.227 0.000 3.181 150 H HA 0.476 5.006 4.556 -0.043 0.000 0.331 150 H C -0.505 175.007 175.328 0.306 0.000 0.988 150 H CA -0.678 55.487 56.048 0.194 0.000 1.449 150 H CB 1.271 31.102 29.762 0.116 0.000 1.749 150 H HN 0.840 nan 8.280 nan 0.000 0.501 151 T N 1.195 115.879 114.554 0.215 0.000 2.884 151 T HA 0.124 4.449 4.350 -0.041 0.000 0.277 151 T C 0.416 175.057 174.700 -0.098 0.000 0.976 151 T CA -1.014 61.126 62.100 0.067 0.000 0.956 151 T CB 1.598 70.467 68.868 0.001 0.000 1.113 151 T HN 0.572 nan 8.240 nan 0.000 0.554 152 Q N 1.107 120.833 119.800 -0.123 0.000 2.308 152 Q HA 0.127 4.443 4.340 -0.041 0.000 0.313 152 Q C -0.370 175.585 176.000 -0.076 0.000 1.075 152 Q CA 0.515 56.250 55.803 -0.114 0.000 0.995 152 Q CB -0.257 28.398 28.738 -0.138 0.000 1.107 152 Q HN 0.685 nan 8.270 nan 0.000 0.380 153 S N 3.884 119.546 115.700 -0.064 0.000 2.580 153 S HA 0.109 4.554 4.470 -0.041 0.000 0.274 153 S C -0.643 173.928 174.600 -0.050 0.000 1.329 153 S CA -0.687 57.492 58.200 -0.036 0.000 1.036 153 S CB 0.492 63.683 63.200 -0.015 0.000 0.919 153 S HN 0.659 nan 8.310 nan 0.000 0.515 154 E N 2.222 122.377 120.200 -0.075 0.000 2.493 154 E HA 0.134 4.459 4.350 -0.041 0.000 0.255 154 E C -0.472 176.087 176.600 -0.067 0.000 0.999 154 E CA 0.419 56.773 56.400 -0.076 0.000 0.934 154 E CB 0.226 29.853 29.700 -0.121 0.000 0.940 154 E HN 0.304 nan 8.360 nan 0.000 0.473 155 D N 1.120 121.511 120.400 -0.016 0.000 2.936 155 D HA 0.078 4.693 4.640 -0.041 0.000 0.238 155 D C 0.250 176.590 176.300 0.066 0.000 1.248 155 D CA -0.514 53.503 54.000 0.028 0.000 0.903 155 D CB 1.342 42.188 40.800 0.077 0.000 1.544 155 D HN 0.252 nan 8.370 nan 0.000 0.543 156 S N 3.273 119.021 115.700 0.080 0.000 2.515 156 S HA -0.045 4.401 4.470 -0.041 0.000 0.231 156 S C 1.316 175.991 174.600 0.125 0.000 0.987 156 S CA 0.321 58.577 58.200 0.093 0.000 0.936 156 S CB 0.102 63.359 63.200 0.094 0.000 0.766 156 S HN 0.386 nan 8.310 nan 0.000 0.528 157 R N 0.202 120.811 120.500 0.182 0.000 2.317 157 R HA 0.322 4.637 4.340 -0.041 0.000 0.208 157 R C -0.079 176.301 176.300 0.133 0.000 0.914 157 R CA -0.089 56.119 56.100 0.180 0.000 1.060 157 R CB -0.959 29.507 30.300 0.277 0.000 1.015 157 R HN 0.412 nan 8.270 nan 0.000 0.498 158 c N 0.520 119.194 118.600 0.122 0.000 2.466 158 c HA 0.534 5.080 4.570 -0.041 0.000 0.379 158 c C 1.449 175.615 174.090 0.126 0.000 1.251 158 c CA -0.980 55.423 56.329 0.123 0.000 2.263 158 c CB 0.967 43.525 42.510 0.079 0.000 2.511 158 c HN 0.455 nan 8.230 nan 0.000 0.573 159 G N 1.322 110.220 108.800 0.164 0.000 2.664 159 G HA2 0.443 4.378 3.960 -0.041 0.000 0.242 159 G HA3 0.443 4.378 3.960 -0.041 0.000 0.242 159 G C 0.121 175.077 174.900 0.093 0.000 1.225 159 G CA -0.054 45.103 45.100 0.095 0.000 0.849 159 G HN 1.263 nan 8.290 nan 0.000 0.581 160 A N -0.199 122.652 122.820 0.053 0.000 2.548 160 A HA 0.500 4.795 4.320 -0.041 0.000 0.247 160 A C 1.744 179.360 177.584 0.053 0.000 1.067 160 A CA 1.191 53.255 52.037 0.045 0.000 0.757 160 A CB -0.520 18.496 19.000 0.027 0.000 0.996 160 A HN 2.614 nan 8.150 nan 0.000 0.504 161 G N 1.081 109.916 108.800 0.058 0.000 2.189 161 G HA2 -0.362 3.573 3.960 -0.041 0.000 0.267 161 G HA3 -0.362 3.573 3.960 -0.041 0.000 0.267 161 G C 0.901 175.866 174.900 0.110 0.000 0.975 161 G CA 1.197 46.333 45.100 0.060 0.000 0.644 161 G HN 1.148 nan 8.290 nan 0.000 0.537 162 H N 0.890 119.959 119.070 -0.001 0.000 2.395 162 H HA -0.070 4.461 4.556 -0.041 0.000 0.299 162 H C 2.570 177.891 175.328 -0.011 0.000 1.070 162 H CA 1.173 57.218 56.048 -0.005 0.000 1.356 162 H CB 0.211 29.973 29.762 0.001 0.000 1.401 162 H HN 0.593 nan 8.280 nan 0.000 0.524 163 D N 0.639 121.043 120.400 0.007 0.000 2.144 163 D HA -0.221 4.394 4.640 -0.041 0.000 0.199 163 D C 2.254 178.519 176.300 -0.058 0.000 0.984 163 D CA 0.891 54.846 54.000 -0.076 0.000 0.834 163 D CB -0.538 40.235 40.800 -0.045 0.000 0.955 163 D HN 0.364 nan 8.370 nan 0.000 0.465 164 R N 1.219 121.712 120.500 -0.013 0.000 2.075 164 R HA -0.086 4.229 4.340 -0.041 0.000 0.232 164 R C 2.241 178.529 176.300 -0.020 0.000 1.126 164 R CA 1.189 57.282 56.100 -0.013 0.000 0.963 164 R CB 0.047 30.351 30.300 0.006 0.000 0.858 164 R HN 0.071 nan 8.270 nan 0.000 0.435 165 K N 0.184 120.593 120.400 0.015 0.000 2.057 165 K HA -0.102 4.193 4.320 -0.041 0.000 0.207 165 K C 2.099 178.687 176.600 -0.021 0.000 1.049 165 K CA 1.618 57.920 56.287 0.025 0.000 0.931 165 K CB -0.145 32.418 32.500 0.106 0.000 0.714 165 K HN 0.227 nan 8.250 nan 0.000 0.440 166 I N 0.895 121.421 120.570 -0.073 0.000 2.226 166 I HA -0.268 3.878 4.170 -0.041 0.000 0.245 166 I C 2.424 178.433 176.117 -0.181 0.000 1.100 166 I CA 1.207 62.416 61.300 -0.153 0.000 1.374 166 I CB -0.165 37.675 38.000 -0.268 0.000 1.057 166 I HN 0.124 nan 8.210 nan 0.000 0.413 167 R N 0.595 121.000 120.500 -0.159 0.000 2.105 167 R HA -0.186 4.129 4.340 -0.041 0.000 0.239 167 R C 2.421 178.621 176.300 -0.167 0.000 1.135 167 R CA 1.556 57.551 56.100 -0.176 0.000 0.967 167 R CB -0.502 29.735 30.300 -0.105 0.000 0.861 167 R HN 0.392 nan 8.270 nan 0.000 0.442 168 A N 1.020 123.772 122.820 -0.114 0.000 1.877 168 A HA -0.236 4.059 4.320 -0.041 0.000 0.216 168 A C 2.046 179.569 177.584 -0.102 0.000 1.186 168 A CA 1.565 53.544 52.037 -0.097 0.000 0.620 168 A CB -0.473 18.489 19.000 -0.063 0.000 0.822 168 A HN 0.423 nan 8.150 nan 0.000 0.443 169 E N -0.340 119.801 120.200 -0.097 0.000 2.058 169 E HA -0.271 4.054 4.350 -0.041 0.000 0.194 169 E C 2.207 178.737 176.600 -0.118 0.000 0.997 169 E CA 1.515 57.870 56.400 -0.075 0.000 0.801 169 E CB -0.185 29.484 29.700 -0.052 0.000 0.746 169 E HN 0.762 nan 8.360 nan 0.000 0.450 170 Q N -0.279 119.348 119.800 -0.288 0.000 2.061 170 Q HA -0.189 4.127 4.340 -0.041 0.000 0.204 170 Q C 2.322 178.152 176.000 -0.283 0.000 0.984 170 Q CA 1.920 57.360 55.803 -0.605 0.000 0.846 170 Q CB -0.133 27.835 28.738 -1.284 0.000 0.902 170 Q HN 0.422 nan 8.270 nan 0.000 0.421 171 M N 0.309 119.778 119.600 -0.218 0.000 2.175 171 M HA -0.158 4.297 4.480 -0.041 0.000 0.264 171 M C 1.954 178.199 176.300 -0.092 0.000 1.063 171 M CA 1.373 56.596 55.300 -0.128 0.000 1.119 171 M CB -0.198 32.324 32.600 -0.130 0.000 1.377 171 M HN 0.059 nan 8.290 nan 0.000 0.415 172 K N 0.461 120.816 120.400 -0.074 0.000 2.103 172 K HA -0.175 4.121 4.320 -0.041 0.000 0.207 172 K C 1.744 178.347 176.600 0.005 0.000 1.048 172 K CA 1.372 57.637 56.287 -0.037 0.000 0.930 172 K CB -0.166 32.320 32.500 -0.024 0.000 0.716 172 K HN 0.452 nan 8.250 nan 0.000 0.444 173 E N 0.618 120.851 120.200 0.055 0.000 2.110 173 E HA -0.159 4.166 4.350 -0.041 0.000 0.193 173 E C 2.003 178.615 176.600 0.020 0.000 0.988 173 E CA 0.933 57.415 56.400 0.136 0.000 0.804 173 E CB -0.088 29.817 29.700 0.341 0.000 0.745 173 E HN 0.316 nan 8.360 nan 0.000 0.458 174 I N 1.201 121.696 120.570 -0.126 0.000 2.202 174 I HA -0.252 3.893 4.170 -0.041 0.000 0.242 174 I C 2.676 178.664 176.117 -0.215 0.000 1.091 174 I CA 1.284 62.288 61.300 -0.494 0.000 1.368 174 I CB -0.368 37.332 38.000 -0.500 0.000 1.058 174 I HN 0.117 nan 8.210 nan 0.000 0.410 175 S N 0.160 115.792 115.700 -0.114 0.000 2.383 175 S HA -0.172 4.273 4.470 -0.041 0.000 0.227 175 S C 1.627 176.215 174.600 -0.020 0.000 1.026 175 S CA 1.122 59.283 58.200 -0.064 0.000 0.981 175 S CB -0.472 62.687 63.200 -0.068 0.000 0.818 175 S HN 0.332 nan 8.310 nan 0.000 0.472 176 D N 1.301 121.704 120.400 0.004 0.000 2.104 176 D HA -0.074 4.542 4.640 -0.041 0.000 0.194 176 D C 1.515 177.845 176.300 0.050 0.000 0.994 176 D CA 1.124 55.143 54.000 0.031 0.000 0.830 176 D CB -0.614 40.223 40.800 0.062 0.000 0.959 176 D HN 0.478 nan 8.370 nan 0.000 0.452 177 F N 1.297 121.215 119.950 -0.054 0.000 2.091 177 F HA -0.270 4.227 4.527 -0.050 0.000 0.299 177 F C 2.203 177.948 175.800 -0.092 0.000 1.103 177 F CA 1.286 59.268 58.000 -0.030 0.000 1.228 177 F CB -0.209 38.829 39.000 0.065 0.000 0.984 177 F HN -0.190 nan 8.300 nan 0.000 0.477 178 V N 0.629 120.583 119.914 0.067 0.000 2.295 178 V HA -0.309 3.786 4.120 -0.041 0.000 0.246 178 V C 2.378 178.390 176.094 -0.136 0.000 1.049 178 V CA 2.232 64.496 62.300 -0.059 0.000 1.024 178 V CB -0.782 31.028 31.823 -0.022 0.000 0.648 178 V HN 0.302 nan 8.190 nan 0.000 0.447 179 K N 1.883 122.241 120.400 -0.070 0.000 1.987 179 K HA -0.242 4.053 4.320 -0.041 0.000 0.216 179 K C 2.148 178.683 176.600 -0.108 0.000 1.051 179 K CA 2.343 58.598 56.287 -0.054 0.000 0.942 179 K CB -0.554 31.924 32.500 -0.036 0.000 0.722 179 K HN 0.579 nan 8.250 nan 0.000 0.444 180 K N -0.182 120.131 120.400 -0.146 0.000 2.283 180 K HA -0.131 4.164 4.320 -0.041 0.000 0.202 180 K C 1.872 178.318 176.600 -0.256 0.000 1.048 180 K CA 1.445 57.632 56.287 -0.166 0.000 0.948 180 K CB -0.090 32.334 32.500 -0.126 0.000 0.742 180 K HN -0.028 nan 8.250 nan 0.000 0.458 181 K N 1.614 121.760 120.400 -0.422 0.000 2.442 181 K HA -0.102 4.193 4.320 -0.041 0.000 0.198 181 K C 0.050 176.497 176.600 -0.255 0.000 1.042 181 K CA 0.384 56.387 56.287 -0.473 0.000 0.958 181 K CB -0.280 31.735 32.500 -0.809 0.000 0.766 181 K HN 0.259 nan 8.250 nan 0.000 0.474 182 N N 0.714 119.312 118.700 -0.170 0.000 2.688 182 N HA -0.221 4.495 4.740 -0.041 0.000 0.258 182 N C -1.240 174.241 175.510 -0.048 0.000 1.016 182 N CA 0.591 53.594 53.050 -0.078 0.000 0.747 182 N CB -1.362 37.083 38.487 -0.070 0.000 0.895 182 N HN 0.263 nan 8.380 nan 0.000 0.543 183 I N 0.871 121.418 120.570 -0.038 0.000 2.529 183 I HA 0.170 4.315 4.170 -0.041 0.000 0.284 183 I C -1.474 174.710 176.117 0.111 0.000 1.082 183 I CA -1.736 59.531 61.300 -0.056 0.000 1.406 183 I CB 0.526 38.297 38.000 -0.382 0.000 1.405 183 I HN 0.123 nan 8.210 nan 0.000 0.548 184 P HA -0.048 nan 4.420 nan 0.000 0.262 184 P C 0.116 177.489 177.300 0.121 0.000 1.182 184 P CA -0.054 63.092 63.100 0.076 0.000 0.761 184 P CB 0.333 32.082 31.700 0.081 0.000 0.795 185 K N 2.556 122.939 120.400 -0.028 0.000 2.281 185 K HA -0.152 4.143 4.320 -0.041 0.000 0.203 185 K C 0.977 177.570 176.600 -0.012 0.000 1.046 185 K CA 1.418 57.617 56.287 -0.146 0.000 0.938 185 K CB -0.557 31.819 32.500 -0.207 0.000 0.737 185 K HN 0.621 nan 8.250 nan 0.000 0.458 186 D N 0.358 120.775 120.400 0.028 0.000 2.319 186 D HA -0.032 4.583 4.640 -0.041 0.000 0.230 186 D C -0.276 176.071 176.300 0.077 0.000 1.094 186 D CA 0.040 54.063 54.000 0.038 0.000 0.856 186 D CB -0.045 40.770 40.800 0.025 0.000 0.915 186 D HN 0.139 nan 8.370 nan 0.000 0.517 187 E N -0.136 120.144 120.200 0.133 0.000 2.195 187 E HA 0.332 4.657 4.350 -0.041 0.000 0.271 187 E C -0.654 176.041 176.600 0.158 0.000 0.923 187 E CA -0.681 55.823 56.400 0.173 0.000 0.790 187 E CB 1.667 31.539 29.700 0.286 0.000 1.155 187 E HN -0.095 nan 8.360 nan 0.000 0.402 188 T N 1.501 116.124 114.554 0.116 0.000 2.869 188 T HA 0.233 4.558 4.350 -0.041 0.000 0.295 188 T C -0.332 174.367 174.700 -0.002 0.000 0.987 188 T CA -0.429 61.657 62.100 -0.024 0.000 1.109 188 T CB 0.635 69.398 68.868 -0.175 0.000 0.932 188 T HN 0.089 nan 8.240 nan 0.000 0.518 189 V N 4.557 124.391 119.914 -0.133 0.000 2.304 189 V HA 0.283 4.379 4.120 -0.041 0.000 0.278 189 V C -0.822 175.212 176.094 -0.099 0.000 1.018 189 V CA -1.019 61.243 62.300 -0.063 0.000 0.814 189 V CB -0.053 31.644 31.823 -0.210 0.000 1.021 189 V HN 0.783 nan 8.190 nan 0.000 0.440 190 Y N 4.738 125.085 120.300 0.077 0.000 2.359 190 Y HA 0.516 5.059 4.550 -0.011 0.000 0.330 190 Y C 0.453 176.395 175.900 0.069 0.000 1.143 190 Y CA -0.194 57.946 58.100 0.066 0.000 1.318 190 Y CB 0.831 39.315 38.460 0.040 0.000 1.234 190 Y HN 0.441 nan 8.280 nan 0.000 0.522 191 I N 2.899 123.606 120.570 0.228 0.000 2.468 191 I HA 0.591 4.736 4.170 -0.041 0.000 0.285 191 I C 0.107 176.338 176.117 0.189 0.000 1.039 191 I CA -0.436 60.967 61.300 0.170 0.000 1.074 191 I CB 1.757 39.831 38.000 0.123 0.000 1.228 191 I HN 0.739 nan 8.210 nan 0.000 0.436 192 G N 3.177 112.062 108.800 0.142 0.000 2.660 192 G HA2 0.863 4.799 3.960 -0.041 0.000 0.294 192 G HA3 0.863 4.799 3.960 -0.041 0.000 0.294 192 G C -0.761 174.206 174.900 0.112 0.000 1.369 192 G CA -0.486 44.678 45.100 0.107 0.000 0.912 192 G HN 0.953 nan 8.290 nan 0.000 0.479 193 G N -0.260 108.609 108.800 0.114 0.000 2.352 193 G HA2 0.371 4.306 3.960 -0.041 0.000 0.283 193 G HA3 0.371 4.306 3.960 -0.041 0.000 0.283 193 G C -1.863 173.122 174.900 0.141 0.000 1.308 193 G CA -0.288 44.878 45.100 0.109 0.000 0.892 193 G HN 0.819 nan 8.290 nan 0.000 0.504 194 D N 0.766 121.238 120.400 0.119 0.000 2.411 194 D HA 0.438 5.053 4.640 -0.041 0.000 0.225 194 D C 1.408 177.885 176.300 0.295 0.000 1.156 194 D CA -0.418 53.667 54.000 0.141 0.000 0.874 194 D CB 0.483 41.229 40.800 -0.091 0.000 1.034 194 D HN 0.325 nan 8.370 nan 0.000 0.502 195 L N 2.779 124.205 121.223 0.338 0.000 2.585 195 L HA 0.135 4.450 4.340 -0.041 0.000 0.226 195 L C 0.724 177.748 176.870 0.256 0.000 1.113 195 L CA -0.252 54.774 54.840 0.310 0.000 0.876 195 L CB -0.251 42.027 42.059 0.365 0.000 1.072 195 L HN 0.423 nan 8.230 nan 0.000 0.468 196 N N 0.497 119.363 118.700 0.278 0.000 2.747 196 N HA -0.147 4.568 4.740 -0.041 0.000 0.249 196 N C -0.759 174.853 175.510 0.169 0.000 1.107 196 N CA 0.472 53.633 53.050 0.185 0.000 0.707 196 N CB -1.039 37.518 38.487 0.117 0.000 1.054 196 N HN 0.071 nan 8.380 nan 0.000 0.555 197 V N 0.917 120.999 119.914 0.280 0.000 2.531 197 V HA 0.310 4.405 4.120 -0.041 0.000 0.301 197 V C 0.368 176.714 176.094 0.420 0.000 1.034 197 V CA -1.010 61.450 62.300 0.266 0.000 0.865 197 V CB 2.112 34.047 31.823 0.188 0.000 0.995 197 V HN 0.171 nan 8.190 nan 0.000 0.424 198 N N 3.749 122.628 118.700 0.298 0.000 2.529 198 N HA 0.196 4.911 4.740 -0.041 0.000 0.278 198 N C -0.117 175.563 175.510 0.284 0.000 1.146 198 N CA -0.094 53.121 53.050 0.276 0.000 0.980 198 N CB 0.833 39.405 38.487 0.142 0.000 1.124 198 N HN 0.642 nan 8.380 nan 0.000 0.458 199 K N 1.269 121.778 120.400 0.181 0.000 2.440 199 K HA 0.193 4.489 4.320 -0.041 0.000 0.270 199 K C 0.820 177.259 176.600 -0.268 0.000 0.980 199 K CA 1.043 57.183 56.287 -0.246 0.000 0.953 199 K CB 0.120 32.366 32.500 -0.423 0.000 0.925 199 K HN 0.787 nan 8.250 nan 0.000 0.497 200 G N 1.323 109.841 108.800 -0.470 0.000 2.168 200 G HA2 -0.287 3.648 3.960 -0.041 0.000 0.263 200 G HA3 -0.287 3.648 3.960 -0.041 0.000 0.263 200 G C 0.149 175.006 174.900 -0.073 0.000 0.977 200 G CA 0.851 45.806 45.100 -0.240 0.000 0.659 200 G HN 0.744 nan 8.290 nan 0.000 0.533 201 T N -2.902 111.661 114.554 0.015 0.000 2.944 201 T HA 0.683 5.009 4.350 -0.041 0.000 0.284 201 T C -0.886 173.875 174.700 0.103 0.000 1.010 201 T CA -1.109 61.031 62.100 0.066 0.000 1.025 201 T CB 2.460 71.385 68.868 0.095 0.000 1.079 201 T HN -0.104 nan 8.240 nan 0.000 0.516 202 P HA -0.074 nan 4.420 nan 0.000 0.216 202 P C 1.375 178.718 177.300 0.071 0.000 1.150 202 P CA 0.918 64.055 63.100 0.062 0.000 0.837 202 P CB 0.102 31.823 31.700 0.036 0.000 0.786 203 E N -1.520 118.724 120.200 0.074 0.000 2.204 203 E HA -0.203 4.122 4.350 -0.041 0.000 0.195 203 E C 1.722 178.356 176.600 0.057 0.000 0.990 203 E CA 0.507 56.938 56.400 0.052 0.000 0.821 203 E CB -0.495 29.235 29.700 0.050 0.000 0.750 203 E HN 0.134 nan 8.360 nan 0.000 0.477 204 F N 1.808 121.748 119.950 -0.017 0.000 2.126 204 F HA -0.224 4.283 4.527 -0.034 0.000 0.299 204 F C 1.987 177.742 175.800 -0.074 0.000 1.096 204 F CA 1.436 59.414 58.000 -0.036 0.000 1.255 204 F CB 0.081 39.077 39.000 -0.008 0.000 0.997 204 F HN -0.100 nan 8.300 nan 0.000 0.479 205 K N 0.258 120.711 120.400 0.088 0.000 2.097 205 K HA -0.165 4.130 4.320 -0.041 0.000 0.206 205 K C 1.700 178.220 176.600 -0.132 0.000 1.049 205 K CA 1.545 57.817 56.287 -0.025 0.000 0.933 205 K CB -0.830 31.695 32.500 0.043 0.000 0.717 205 K HN 0.325 nan 8.250 nan 0.000 0.442 206 D N 0.949 121.288 120.400 -0.103 0.000 2.117 206 D HA -0.158 4.457 4.640 -0.041 0.000 0.197 206 D C 1.836 178.023 176.300 -0.189 0.000 0.987 206 D CA 0.897 54.827 54.000 -0.117 0.000 0.829 206 D CB -0.179 40.577 40.800 -0.075 0.000 0.961 206 D HN 0.182 nan 8.370 nan 0.000 0.460 207 M N 0.150 119.592 119.600 -0.263 0.000 2.080 207 M HA -0.163 4.292 4.480 -0.041 0.000 0.260 207 M C 1.917 177.947 176.300 -0.449 0.000 1.068 207 M CA 1.333 56.423 55.300 -0.350 0.000 1.109 207 M CB -0.040 32.302 32.600 -0.431 0.000 1.342 207 M HN -0.033 nan 8.290 nan 0.000 0.405 208 L N -0.017 120.870 121.223 -0.560 0.000 2.042 208 L HA -0.229 4.086 4.340 -0.041 0.000 0.210 208 L C 2.381 179.045 176.870 -0.343 0.000 1.076 208 L CA 1.215 55.726 54.840 -0.548 0.000 0.749 208 L CB -0.707 41.060 42.059 -0.487 0.000 0.893 208 L HN 0.255 nan 8.230 nan 0.000 0.432 209 K N -0.080 120.172 120.400 -0.247 0.000 2.076 209 K HA -0.044 4.251 4.320 -0.041 0.000 0.204 209 K C 1.894 178.400 176.600 -0.156 0.000 1.051 209 K CA 0.880 57.065 56.287 -0.171 0.000 0.949 209 K CB -0.314 32.111 32.500 -0.124 0.000 0.726 209 K HN 0.151 nan 8.250 nan 0.000 0.443 210 N N 0.362 118.965 118.700 -0.162 0.000 2.188 210 N HA -0.085 4.630 4.740 -0.041 0.000 0.184 210 N C 1.530 176.955 175.510 -0.140 0.000 1.018 210 N CA 0.915 53.886 53.050 -0.133 0.000 0.858 210 N CB -0.028 38.384 38.487 -0.125 0.000 0.989 210 N HN 0.122 nan 8.380 nan 0.000 0.426 211 L N -0.132 120.979 121.223 -0.186 0.000 2.418 211 L HA 0.031 4.346 4.340 -0.041 0.000 0.218 211 L C 0.040 176.813 176.870 -0.162 0.000 1.125 211 L CA 0.136 54.871 54.840 -0.175 0.000 0.835 211 L CB -0.193 41.739 42.059 -0.212 0.000 0.953 211 L HN 0.178 nan 8.230 nan 0.000 0.454 212 N N 0.052 118.646 118.700 -0.177 0.000 2.771 212 N HA -0.152 4.563 4.740 -0.041 0.000 0.249 212 N C -0.805 174.611 175.510 -0.157 0.000 1.069 212 N CA 0.763 53.728 53.050 -0.142 0.000 0.688 212 N CB -0.936 37.500 38.487 -0.085 0.000 0.928 212 N HN 0.192 nan 8.380 nan 0.000 0.551 213 V N -2.165 117.596 119.914 -0.256 0.000 2.962 213 V HA 0.757 4.852 4.120 -0.041 0.000 0.313 213 V C 0.133 176.040 176.094 -0.310 0.000 1.099 213 V CA -1.243 60.885 62.300 -0.286 0.000 0.971 213 V CB 2.176 33.715 31.823 -0.474 0.000 1.028 213 V HN 0.169 nan 8.190 nan 0.000 0.430 214 N N 1.818 120.404 118.700 -0.190 0.000 2.493 214 N HA 0.342 5.057 4.740 -0.041 0.000 0.275 214 N C -0.491 174.954 175.510 -0.108 0.000 1.186 214 N CA -0.253 52.720 53.050 -0.128 0.000 0.978 214 N CB 1.117 39.582 38.487 -0.038 0.000 1.184 214 N HN 0.969 nan 8.380 nan 0.000 0.487 215 D N -0.234 120.165 120.400 -0.002 0.000 2.371 215 D HA 0.264 4.879 4.640 -0.041 0.000 0.242 215 D C -0.138 176.302 176.300 0.233 0.000 1.218 215 D CA -0.242 53.902 54.000 0.241 0.000 0.945 215 D CB 0.921 41.928 40.800 0.345 0.000 1.137 215 D HN 0.235 nan 8.370 nan 0.000 0.464 216 V N -1.455 118.588 119.914 0.216 0.000 3.182 216 V HA 0.588 4.683 4.120 -0.041 0.000 0.311 216 V C -0.020 175.952 176.094 -0.203 0.000 1.221 216 V CA -1.011 61.263 62.300 -0.043 0.000 1.060 216 V CB 0.913 32.639 31.823 -0.161 0.000 1.164 216 V HN 0.426 nan 8.190 nan 0.000 0.466 217 L N 0.631 121.710 121.223 -0.241 0.000 2.357 217 L HA 0.541 4.857 4.340 -0.041 0.000 0.273 217 L C -1.071 175.561 176.870 -0.397 0.000 1.080 217 L CA -0.336 54.397 54.840 -0.178 0.000 0.803 217 L CB 0.994 43.013 42.059 -0.066 0.000 1.174 217 L HN 0.653 nan 8.230 nan 0.000 0.443 218 Y N 0.653 120.963 120.300 0.017 0.000 2.446 218 Y HA 0.718 5.244 4.550 -0.040 0.000 0.345 218 Y C 0.166 176.081 175.900 0.025 0.000 0.984 218 Y CA -0.637 57.472 58.100 0.016 0.000 1.058 218 Y CB 2.149 40.614 38.460 0.008 0.000 1.220 218 Y HN 0.610 nan 8.280 nan 0.000 0.455 219 A N 1.193 124.123 122.820 0.183 0.000 2.527 219 A HA 0.890 5.186 4.320 -0.041 0.000 0.293 219 A C 0.208 177.878 177.584 0.143 0.000 1.117 219 A CA -0.244 51.880 52.037 0.144 0.000 0.723 219 A CB 1.015 20.099 19.000 0.139 0.000 1.313 219 A HN 1.500 nan 8.150 nan 0.000 0.411 220 G N -0.248 108.621 108.800 0.114 0.000 2.562 220 G HA2 0.002 3.937 3.960 -0.041 0.000 0.250 220 G HA3 0.002 3.937 3.960 -0.041 0.000 0.250 220 G C 0.058 175.029 174.900 0.118 0.000 1.269 220 G CA 0.524 45.682 45.100 0.098 0.000 0.919 220 G HN 2.093 nan 8.290 nan 0.000 0.574 221 H N 1.916 120.970 119.070 -0.026 0.000 2.771 221 H HA 0.370 4.902 4.556 -0.041 0.000 0.364 221 H C 1.848 177.192 175.328 0.025 0.000 1.133 221 H CA 0.593 56.619 56.048 -0.037 0.000 1.423 221 H CB 0.651 30.335 29.762 -0.131 0.000 1.425 221 H HN 0.667 nan 8.280 nan 0.000 0.606 222 N N 0.923 119.283 118.700 -0.567 0.000 2.314 222 N HA -0.002 4.713 4.740 -0.041 0.000 0.200 222 N C -1.096 174.262 175.510 -0.254 0.000 1.135 222 N CA 0.206 53.074 53.050 -0.304 0.000 0.835 222 N CB 0.084 38.425 38.487 -0.244 0.000 0.989 222 N HN 0.395 nan 8.380 nan 0.000 0.478 223 S N -2.374 113.095 115.700 -0.385 0.000 2.550 223 S HA 0.458 4.903 4.470 -0.041 0.000 0.270 223 S C 0.315 174.885 174.600 -0.051 0.000 1.145 223 S CA -0.246 57.864 58.200 -0.151 0.000 0.852 223 S CB 1.370 64.524 63.200 -0.078 0.000 1.119 223 S HN 0.155 nan 8.310 nan 0.000 0.465 224 T N -2.999 111.473 114.554 -0.137 0.000 2.971 224 T HA 0.245 4.571 4.350 -0.041 0.000 0.252 224 T C -0.222 174.454 174.700 -0.040 0.000 1.022 224 T CA -0.100 61.975 62.100 -0.041 0.000 0.980 224 T CB -0.151 68.608 68.868 -0.182 0.000 1.044 224 T HN 0.689 nan 8.240 nan 0.000 0.501 225 W N 2.351 123.473 121.300 -0.297 0.000 2.463 225 W HA 0.627 5.262 4.660 -0.042 0.000 0.316 225 W C -2.020 174.340 176.519 -0.265 0.000 1.004 225 W CA -0.980 56.090 57.345 -0.459 0.000 1.309 225 W CB 1.463 30.544 29.460 -0.631 0.000 1.288 225 W HN -0.047 nan 8.180 nan 0.000 0.423 226 D N 7.672 127.634 120.400 -0.730 0.000 2.363 226 D HA 0.331 4.946 4.640 -0.041 0.000 0.258 226 D C -1.921 174.037 176.300 -0.570 0.000 1.259 226 D CA -2.224 51.512 54.000 -0.439 0.000 0.921 226 D CB 2.004 42.797 40.800 -0.012 0.000 1.201 226 D HN 0.064 nan 8.370 nan 0.000 0.524 227 P HA -0.085 nan 4.420 nan 0.000 0.225 227 P C 1.009 178.182 177.300 -0.211 0.000 1.148 227 P CA 0.999 63.819 63.100 -0.467 0.000 0.779 227 P CB 0.362 31.821 31.700 -0.401 0.000 0.780 228 Q N -1.135 118.580 119.800 -0.142 0.000 2.269 228 Q HA -0.014 4.302 4.340 -0.041 0.000 0.201 228 Q C 1.772 177.753 176.000 -0.031 0.000 0.946 228 Q CA 1.619 57.389 55.803 -0.055 0.000 0.877 228 Q CB -0.052 28.678 28.738 -0.013 0.000 0.963 228 Q HN 0.337 nan 8.270 nan 0.000 0.472 229 S N -1.273 114.410 115.700 -0.028 0.000 2.628 229 S HA 0.087 4.532 4.470 -0.041 0.000 0.246 229 S C 0.261 174.880 174.600 0.031 0.000 1.062 229 S CA -0.606 57.601 58.200 0.013 0.000 1.028 229 S CB 0.281 63.500 63.200 0.031 0.000 0.985 229 S HN 0.099 nan 8.310 nan 0.000 0.551 230 N N 2.263 120.912 118.700 -0.085 0.000 2.419 230 N HA 0.246 4.961 4.740 -0.041 0.000 0.277 230 N C 1.035 176.481 175.510 -0.106 0.000 1.006 230 N CA 0.576 53.528 53.050 -0.163 0.000 0.923 230 N CB 2.143 40.313 38.487 -0.529 0.000 1.140 230 N HN 0.326 nan 8.380 nan 0.000 0.488 231 S N 4.067 119.772 115.700 0.009 0.000 2.402 231 S HA -0.074 4.372 4.470 -0.041 0.000 0.229 231 S C 1.902 176.648 174.600 0.244 0.000 1.021 231 S CA 0.572 58.853 58.200 0.135 0.000 0.974 231 S CB -0.228 63.074 63.200 0.170 0.000 0.800 231 S HN 0.650 nan 8.310 nan 0.000 0.484 232 I N 2.142 122.760 120.570 0.079 0.000 2.233 232 I HA -0.024 4.122 4.170 -0.041 0.000 0.243 232 I C 3.119 179.177 176.117 -0.098 0.000 1.093 232 I CA 0.976 62.241 61.300 -0.058 0.000 1.380 232 I CB -0.733 37.057 38.000 -0.350 0.000 1.067 232 I HN 0.399 nan 8.210 nan 0.000 0.413 233 A N 0.872 123.537 122.820 -0.257 0.000 1.908 233 A HA -0.273 4.022 4.320 -0.041 0.000 0.218 233 A C 2.392 179.892 177.584 -0.139 0.000 1.181 233 A CA 1.969 53.809 52.037 -0.329 0.000 0.627 233 A CB -0.573 17.835 19.000 -0.987 0.000 0.818 233 A HN 0.344 nan 8.150 nan 0.000 0.445 234 K N -1.831 118.509 120.400 -0.100 0.000 2.026 234 K HA -0.211 4.084 4.320 -0.041 0.000 0.208 234 K C 1.945 178.594 176.600 0.081 0.000 1.048 234 K CA 1.809 58.087 56.287 -0.014 0.000 0.929 234 K CB -0.388 32.121 32.500 0.015 0.000 0.713 234 K HN 0.537 nan 8.250 nan 0.000 0.439 235 Y N 1.668 122.009 120.300 0.067 0.000 2.181 235 Y HA -0.231 4.294 4.550 -0.042 0.000 0.288 235 Y C 1.829 177.750 175.900 0.036 0.000 1.146 235 Y CA 1.956 60.112 58.100 0.093 0.000 1.164 235 Y CB -0.054 38.596 38.460 0.316 0.000 0.982 235 Y HN 0.219 nan 8.280 nan 0.000 0.515 236 N N -1.261 117.552 118.700 0.188 0.000 2.333 236 N HA -0.088 4.627 4.740 -0.041 0.000 0.178 236 N C -0.697 174.566 175.510 -0.411 0.000 1.018 236 N CA 1.135 54.138 53.050 -0.078 0.000 0.882 236 N CB -0.042 38.433 38.487 -0.021 0.000 0.984 236 N HN 0.369 nan 8.380 nan 0.000 0.434 237 Y N -0.718 119.622 120.300 0.067 0.000 2.535 237 Y HA 0.335 4.860 4.550 -0.040 0.000 0.351 237 Y C -1.852 174.044 175.900 -0.007 0.000 1.050 237 Y CA -1.688 56.459 58.100 0.077 0.000 1.168 237 Y CB 1.685 40.299 38.460 0.256 0.000 1.116 237 Y HN -0.026 nan 8.280 nan 0.000 0.654 238 P HA -0.147 nan 4.420 nan 0.000 0.217 238 P C 0.914 178.232 177.300 0.030 0.000 1.148 238 P CA 1.543 64.647 63.100 0.007 0.000 0.828 238 P CB 0.465 32.144 31.700 -0.034 0.000 0.783 239 N N -1.128 117.616 118.700 0.073 0.000 2.270 239 N HA 0.109 4.825 4.740 -0.041 0.000 0.198 239 N C 0.869 176.437 175.510 0.097 0.000 1.117 239 N CA 0.133 53.225 53.050 0.069 0.000 0.845 239 N CB -0.175 38.349 38.487 0.063 0.000 0.980 239 N HN 0.042 nan 8.380 nan 0.000 0.486 240 G N 0.645 109.528 108.800 0.138 0.000 2.527 240 G HA2 0.178 4.113 3.960 -0.041 0.000 0.248 240 G HA3 0.178 4.113 3.960 -0.041 0.000 0.248 240 G C 0.028 174.988 174.900 0.100 0.000 1.231 240 G CA -0.402 44.806 45.100 0.181 0.000 0.838 240 G HN 0.264 nan 8.290 nan 0.000 0.570 241 K N 1.789 122.273 120.400 0.141 0.000 2.172 241 K HA 0.466 4.761 4.320 -0.041 0.000 0.276 241 K C -2.743 173.934 176.600 0.128 0.000 1.013 241 K CA -1.518 54.824 56.287 0.093 0.000 0.913 241 K CB 1.638 34.182 32.500 0.072 0.000 1.055 241 K HN 0.113 nan 8.250 nan 0.000 0.461 242 P HA 0.068 nan 4.420 nan 0.000 0.268 242 P C -1.140 176.224 177.300 0.107 0.000 1.205 242 P CA -0.032 63.096 63.100 0.046 0.000 0.771 242 P CB 0.678 32.376 31.700 -0.003 0.000 0.858 243 E N 0.257 120.555 120.200 0.164 0.000 2.433 243 E HA 0.335 4.660 4.350 -0.041 0.000 0.273 243 E C -1.025 175.646 176.600 0.117 0.000 0.950 243 E CA -0.676 55.806 56.400 0.137 0.000 0.796 243 E CB 1.621 31.406 29.700 0.141 0.000 1.330 243 E HN 0.495 nan 8.360 nan 0.000 0.455 244 H N 2.014 121.089 119.070 0.010 0.000 2.718 244 H HA 0.314 4.845 4.556 -0.041 0.000 0.295 244 H C -0.397 174.896 175.328 -0.058 0.000 1.051 244 H CA -0.106 55.901 56.048 -0.069 0.000 1.260 244 H CB 0.299 29.977 29.762 -0.142 0.000 1.403 244 H HN 0.464 nan 8.280 nan 0.000 0.488 245 L N 3.006 124.231 121.223 0.003 0.000 2.781 245 L HA 0.249 4.564 4.340 -0.041 0.000 0.245 245 L C -0.276 176.635 176.870 0.069 0.000 1.118 245 L CA 0.116 55.048 54.840 0.153 0.000 0.918 245 L CB 0.625 42.794 42.059 0.184 0.000 1.246 245 L HN 0.377 nan 8.230 nan 0.000 0.526 246 D N -0.652 119.614 120.400 -0.223 0.000 2.278 246 D HA 0.555 5.170 4.640 -0.041 0.000 0.245 246 D C -1.248 174.836 176.300 -0.360 0.000 1.052 246 D CA -0.013 53.913 54.000 -0.124 0.000 0.834 246 D CB 1.450 42.231 40.800 -0.032 0.000 1.194 246 D HN -0.142 nan 8.370 nan 0.000 0.481 247 Y N 0.468 120.782 120.300 0.022 0.000 2.597 247 Y HA 0.545 5.074 4.550 -0.035 0.000 0.340 247 Y C -0.701 175.025 175.900 -0.291 0.000 1.097 247 Y CA -1.101 56.883 58.100 -0.193 0.000 1.037 247 Y CB 1.569 39.717 38.460 -0.520 0.000 1.305 247 Y HN 0.174 nan 8.280 nan 0.000 0.463 248 I N 2.753 123.186 120.570 -0.229 0.000 2.439 248 I HA 0.409 4.554 4.170 -0.041 0.000 0.285 248 I C -1.304 174.678 176.117 -0.225 0.000 1.021 248 I CA -0.294 60.916 61.300 -0.149 0.000 1.091 248 I CB 0.964 38.938 38.000 -0.043 0.000 1.242 248 I HN 0.357 nan 8.210 nan 0.000 0.439 249 F N 2.619 122.650 119.950 0.135 0.000 2.631 249 F HA 0.716 5.223 4.527 -0.032 0.000 0.350 249 F C 0.597 176.422 175.800 0.042 0.000 1.080 249 F CA -0.736 57.301 58.000 0.061 0.000 1.026 249 F CB 1.898 40.897 39.000 -0.003 0.000 1.347 249 F HN 0.328 nan 8.300 nan 0.000 0.501 250 T N -2.621 112.048 114.554 0.191 0.000 2.907 250 T HA 0.398 4.724 4.350 -0.041 0.000 0.292 250 T C -1.127 173.571 174.700 -0.004 0.000 1.043 250 T CA -0.955 61.140 62.100 -0.009 0.000 1.003 250 T CB 1.664 70.415 68.868 -0.195 0.000 1.084 250 T HN 0.520 nan 8.240 nan 0.000 0.483 251 D N 0.957 121.342 120.400 -0.024 0.000 2.458 251 D HA 0.096 4.711 4.640 -0.041 0.000 0.243 251 D C 1.401 177.715 176.300 0.024 0.000 1.146 251 D CA -0.200 53.802 54.000 0.002 0.000 0.877 251 D CB 0.876 41.692 40.800 0.026 0.000 1.176 251 D HN 0.710 nan 8.370 nan 0.000 0.461 252 K N 1.965 122.358 120.400 -0.011 0.000 2.459 252 K HA -0.018 4.277 4.320 -0.041 0.000 0.193 252 K C 0.056 176.638 176.600 -0.030 0.000 1.030 252 K CA 0.481 56.749 56.287 -0.031 0.000 1.026 252 K CB 0.412 32.874 32.500 -0.063 0.000 0.809 252 K HN 0.307 nan 8.250 nan 0.000 0.504 253 D N 0.278 120.671 120.400 -0.012 0.000 2.349 253 D HA 0.075 4.690 4.640 -0.041 0.000 0.214 253 D C -0.172 175.962 176.300 -0.278 0.000 1.063 253 D CA 0.293 54.220 54.000 -0.122 0.000 0.847 253 D CB 0.193 40.908 40.800 -0.141 0.000 0.933 253 D HN 0.310 nan 8.370 nan 0.000 0.513 254 H N 0.022 119.051 119.070 -0.069 0.000 2.693 254 H HA 0.252 4.765 4.556 -0.070 0.000 0.348 254 H C 0.247 175.536 175.328 -0.066 0.000 1.222 254 H CA -0.756 55.252 56.048 -0.067 0.000 1.270 254 H CB 1.205 30.921 29.762 -0.077 0.000 1.798 254 H HN -0.306 nan 8.280 nan 0.000 0.592 255 K N 1.852 122.296 120.400 0.074 0.000 2.491 255 K HA -0.064 4.231 4.320 -0.041 0.000 0.279 255 K C -0.608 175.978 176.600 -0.023 0.000 1.026 255 K CA -0.154 56.141 56.287 0.013 0.000 1.070 255 K CB 0.343 32.857 32.500 0.023 0.000 0.887 255 K HN 0.464 nan 8.250 nan 0.000 0.481 256 Q N 4.519 124.303 119.800 -0.026 0.000 2.261 256 Q HA 0.287 4.603 4.340 -0.041 0.000 0.252 256 Q C -2.050 173.934 176.000 -0.028 0.000 0.915 256 Q CA -2.015 53.764 55.803 -0.040 0.000 0.915 256 Q CB 1.012 29.737 28.738 -0.022 0.000 1.204 256 Q HN 0.564 nan 8.270 nan 0.000 0.421 257 P HA 0.113 nan 4.420 nan 0.000 0.273 257 P C 0.452 177.771 177.300 0.032 0.000 1.250 257 P CA -0.315 62.800 63.100 0.024 0.000 0.793 257 P CB 1.076 32.823 31.700 0.078 0.000 1.011 258 K N -0.226 120.203 120.400 0.048 0.000 1.978 258 K HA -0.142 4.153 4.320 -0.041 0.000 0.214 258 K C 0.574 177.195 176.600 0.035 0.000 1.049 258 K CA 1.590 57.901 56.287 0.040 0.000 0.939 258 K CB -0.096 32.434 32.500 0.050 0.000 0.721 258 K HN 0.502 nan 8.250 nan 0.000 0.441 259 Q N 0.701 120.526 119.800 0.042 0.000 2.483 259 Q HA 0.207 4.522 4.340 -0.041 0.000 0.245 259 Q C -1.834 174.178 176.000 0.019 0.000 0.902 259 Q CA -0.417 55.403 55.803 0.028 0.000 0.767 259 Q CB 1.571 30.328 28.738 0.033 0.000 1.341 259 Q HN 0.049 nan 8.270 nan 0.000 0.453 260 L N 3.230 124.456 121.223 0.006 0.000 2.410 260 L HA 0.359 4.674 4.340 -0.041 0.000 0.273 260 L C -1.054 175.741 176.870 -0.125 0.000 1.152 260 L CA 0.259 55.085 54.840 -0.023 0.000 0.855 260 L CB 1.004 43.076 42.059 0.023 0.000 1.129 260 L HN 0.328 nan 8.230 nan 0.000 0.463 261 V N 4.722 124.482 119.914 -0.257 0.000 2.628 261 V HA 0.510 4.605 4.120 -0.041 0.000 0.306 261 V C -0.461 175.337 176.094 -0.493 0.000 1.045 261 V CA -0.854 61.206 62.300 -0.401 0.000 0.905 261 V CB 1.939 33.461 31.823 -0.502 0.000 0.997 261 V HN 0.767 nan 8.190 nan 0.000 0.436 262 N N 2.894 121.346 118.700 -0.414 0.000 2.417 262 N HA 0.354 5.069 4.740 -0.041 0.000 0.274 262 N C -0.688 174.747 175.510 -0.125 0.000 0.987 262 N CA -0.407 52.479 53.050 -0.272 0.000 0.912 262 N CB 1.848 40.226 38.487 -0.182 0.000 1.177 262 N HN 0.810 nan 8.380 nan 0.000 0.490 263 E N 2.244 122.384 120.200 -0.099 0.000 2.133 263 E HA 0.302 4.627 4.350 -0.041 0.000 0.274 263 E C -0.957 175.672 176.600 0.048 0.000 0.930 263 E CA -0.675 55.753 56.400 0.047 0.000 0.770 263 E CB 1.006 30.810 29.700 0.173 0.000 1.104 263 E HN 0.177 nan 8.360 nan 0.000 0.403 264 V N 5.065 125.018 119.914 0.066 0.000 2.455 264 V HA 0.106 4.201 4.120 -0.041 0.000 0.273 264 V C 0.082 176.149 176.094 -0.045 0.000 1.045 264 V CA -0.412 61.890 62.300 0.002 0.000 0.976 264 V CB 1.162 32.991 31.823 0.010 0.000 0.993 264 V HN 0.484 nan 8.190 nan 0.000 0.475 265 V N 4.963 124.806 119.914 -0.119 0.000 2.394 265 V HA 0.357 4.452 4.120 -0.041 0.000 0.282 265 V C 0.868 176.766 176.094 -0.326 0.000 1.031 265 V CA -0.020 62.177 62.300 -0.171 0.000 0.881 265 V CB 1.753 33.480 31.823 -0.160 0.000 0.982 265 V HN 1.028 nan 8.190 nan 0.000 0.451 266 T N -0.029 114.303 114.554 -0.370 0.000 3.266 266 T HA 0.254 4.579 4.350 -0.041 0.000 0.278 266 T C 0.237 174.804 174.700 -0.220 0.000 1.010 266 T CA -0.370 61.357 62.100 -0.623 0.000 0.909 266 T CB -0.120 68.241 68.868 -0.845 0.000 1.122 266 T HN 0.674 nan 8.240 nan 0.000 0.536 267 E N 1.809 121.998 120.200 -0.017 0.000 2.442 267 E HA 0.100 4.425 4.350 -0.041 0.000 0.262 267 E C -0.578 176.167 176.600 0.243 0.000 1.004 267 E CA 0.201 56.706 56.400 0.174 0.000 0.928 267 E CB 0.492 30.410 29.700 0.363 0.000 0.937 267 E HN 0.400 nan 8.360 nan 0.000 0.446 268 K N 5.029 125.491 120.400 0.103 0.000 2.324 268 K HA 0.418 4.714 4.320 -0.041 0.000 0.253 268 K C -2.316 174.178 176.600 -0.177 0.000 0.932 268 K CA -1.960 54.269 56.287 -0.096 0.000 0.799 268 K CB 1.806 34.285 32.500 -0.036 0.000 1.154 268 K HN 0.454 nan 8.250 nan 0.000 0.425 269 P HA 0.081 nan 4.420 nan 0.000 0.274 269 P C -0.850 176.443 177.300 -0.012 0.000 1.256 269 P CA -0.446 62.532 63.100 -0.204 0.000 0.795 269 P CB 0.623 32.149 31.700 -0.289 0.000 1.038 270 K N 1.246 121.686 120.400 0.067 0.000 2.527 270 K HA 0.071 4.367 4.320 -0.041 0.000 0.278 270 K C -1.972 174.699 176.600 0.118 0.000 0.981 270 K CA -0.797 55.537 56.287 0.079 0.000 1.009 270 K CB -0.771 31.784 32.500 0.091 0.000 0.895 270 K HN 0.373 nan 8.250 nan 0.000 0.493 271 P HA -0.071 nan 4.420 nan 0.000 0.266 271 P C -0.977 176.407 177.300 0.139 0.000 1.193 271 P CA 0.312 63.425 63.100 0.023 0.000 0.770 271 P CB 0.336 31.997 31.700 -0.066 0.000 0.836 272 W N 1.366 122.691 121.300 0.041 0.000 2.950 272 W HA 0.541 5.176 4.660 -0.042 0.000 0.340 272 W C -1.140 175.405 176.519 0.044 0.000 1.139 272 W CA -0.924 56.459 57.345 0.064 0.000 1.188 272 W CB 1.135 30.655 29.460 0.100 0.000 1.426 272 W HN 0.321 nan 8.180 nan 0.000 0.531 273 D N 0.317 120.858 120.400 0.236 0.000 2.450 273 D HA 0.641 5.256 4.640 -0.041 0.000 0.238 273 D C -1.382 174.995 176.300 0.128 0.000 1.020 273 D CA -0.932 53.007 54.000 -0.102 0.000 1.010 273 D CB 2.308 42.934 40.800 -0.289 0.000 1.342 273 D HN 0.321 nan 8.370 nan 0.000 0.530 274 V N -0.017 119.815 119.914 -0.136 0.000 2.808 274 V HA 0.415 4.511 4.120 -0.041 0.000 0.308 274 V C -1.915 174.100 176.094 -0.131 0.000 1.099 274 V CA -0.739 61.583 62.300 0.037 0.000 0.920 274 V CB 1.596 33.505 31.823 0.144 0.000 1.014 274 V HN 0.558 nan 8.190 nan 0.000 0.425 275 Y N 5.303 125.653 120.300 0.084 0.000 2.454 275 Y HA 0.731 5.256 4.550 -0.041 0.000 0.345 275 Y C 0.797 176.619 175.900 -0.129 0.000 0.970 275 Y CA 0.486 58.622 58.100 0.061 0.000 1.204 275 Y CB 1.445 39.974 38.460 0.115 0.000 1.122 275 Y HN 0.898 nan 8.280 nan 0.000 0.514 276 A N 2.259 124.911 122.820 -0.280 0.000 2.240 276 A HA 0.652 4.947 4.320 -0.041 0.000 0.292 276 A C 1.515 178.964 177.584 -0.226 0.000 1.121 276 A CA 0.065 51.841 52.037 -0.436 0.000 0.851 276 A CB 0.051 18.373 19.000 -1.129 0.000 1.167 276 A HN 0.880 nan 8.150 nan 0.000 0.503 277 A N -0.342 122.381 122.820 -0.161 0.000 1.884 277 A HA 0.035 4.330 4.320 -0.041 0.000 0.219 277 A C 2.019 179.591 177.584 -0.021 0.000 1.197 277 A CA 3.001 55.004 52.037 -0.056 0.000 0.637 277 A CB -0.967 18.018 19.000 -0.024 0.000 0.827 277 A HN 1.848 nan 8.150 nan 0.000 0.450 278 A N -2.814 119.994 122.820 -0.020 0.000 2.390 278 A HA 0.537 4.832 4.320 -0.041 0.000 0.232 278 A C 0.315 178.032 177.584 0.223 0.000 1.233 278 A CA 0.524 52.628 52.037 0.112 0.000 0.907 278 A CB 0.024 19.125 19.000 0.170 0.000 0.967 278 A HN 1.153 nan 8.150 nan 0.000 0.512 279 Y N -4.771 115.604 120.300 0.126 0.000 2.677 279 Y HA 0.638 5.163 4.550 -0.042 0.000 0.334 279 Y C -1.336 174.668 175.900 0.174 0.000 1.196 279 Y CA -2.138 56.051 58.100 0.149 0.000 1.059 279 Y CB 0.567 39.107 38.460 0.134 0.000 1.315 279 Y HN 0.074 nan 8.280 nan 0.000 0.455 280 Y N 1.979 122.400 120.300 0.201 0.000 2.376 280 Y HA 0.716 5.242 4.550 -0.041 0.000 0.340 280 Y C -2.036 173.936 175.900 0.119 0.000 0.965 280 Y CA -1.565 56.485 58.100 -0.084 0.000 1.078 280 Y CB 1.517 39.749 38.460 -0.379 0.000 1.193 280 Y HN 0.802 nan 8.280 nan 0.000 0.452 281 Y N 3.900 123.782 120.300 -0.697 0.000 2.553 281 Y HA 0.711 5.236 4.550 -0.042 0.000 0.347 281 Y C -1.491 173.807 175.900 -1.004 0.000 1.019 281 Y CA -0.994 56.692 58.100 -0.690 0.000 1.032 281 Y CB 2.143 40.293 38.460 -0.516 0.000 1.284 281 Y HN 0.446 nan 8.280 nan 0.000 0.466 282 V N 4.464 123.717 119.914 -1.103 0.000 2.540 282 V HA 0.473 4.568 4.120 -0.041 0.000 0.302 282 V C -1.291 174.183 176.094 -1.034 0.000 1.035 282 V CA -0.923 60.837 62.300 -0.900 0.000 0.873 282 V CB 1.282 32.740 31.823 -0.608 0.000 0.992 282 V HN 0.651 nan 8.190 nan 0.000 0.428 283 Y N 2.529 122.315 120.300 -0.857 0.000 2.662 283 Y HA 0.579 5.105 4.550 -0.041 0.000 0.335 283 Y C 0.618 176.114 175.900 -0.672 0.000 1.066 283 Y CA -1.100 56.560 58.100 -0.733 0.000 1.116 283 Y CB 1.832 39.761 38.460 -0.885 0.000 1.308 283 Y HN 0.666 nan 8.280 nan 0.000 0.502 284 N N -0.588 118.055 118.700 -0.095 0.000 2.595 284 N HA 0.135 4.851 4.740 -0.041 0.000 0.291 284 N C -1.677 173.880 175.510 0.079 0.000 1.706 284 N CA -0.214 52.835 53.050 -0.001 0.000 0.867 284 N CB 0.294 38.755 38.487 -0.044 0.000 1.414 284 N HN 0.597 nan 8.380 nan 0.000 0.492 285 D N -0.291 120.257 120.400 0.246 0.000 2.490 285 D HA 0.308 4.923 4.640 -0.041 0.000 0.232 285 D C 0.243 176.690 176.300 0.245 0.000 1.053 285 D CA -0.487 53.603 54.000 0.150 0.000 0.914 285 D CB 1.443 42.329 40.800 0.143 0.000 1.431 285 D HN -0.128 nan 8.370 nan 0.000 0.483 286 F N 0.449 120.593 119.950 0.323 0.000 2.367 286 F HA 0.013 4.516 4.527 -0.041 0.000 0.298 286 F C 1.504 177.398 175.800 0.156 0.000 1.094 286 F CA 0.471 58.624 58.000 0.256 0.000 1.409 286 F CB 0.282 39.515 39.000 0.389 0.000 1.064 286 F HN 0.115 nan 8.300 nan 0.000 0.528 287 S N -1.063 114.827 115.700 0.316 0.000 2.615 287 S HA 0.177 4.622 4.470 -0.041 0.000 0.268 287 S C -0.166 174.400 174.600 -0.057 0.000 1.146 287 S CA -0.351 57.916 58.200 0.112 0.000 0.818 287 S CB 0.662 63.877 63.200 0.026 0.000 1.111 287 S HN 0.174 nan 8.310 nan 0.000 0.465 288 D N 0.369 120.590 120.400 -0.298 0.000 2.347 288 D HA 0.071 4.686 4.640 -0.041 0.000 0.213 288 D C 0.286 176.454 176.300 -0.219 0.000 0.985 288 D CA 0.871 54.650 54.000 -0.369 0.000 0.879 288 D CB -0.426 40.058 40.800 -0.527 0.000 0.919 288 D HN 0.515 nan 8.370 nan 0.000 0.526 289 H N -0.912 118.107 119.070 -0.085 0.000 2.472 289 H HA 0.353 4.884 4.556 -0.042 0.000 0.335 289 H C -0.703 174.648 175.328 0.037 0.000 1.136 289 H CA -0.494 55.551 56.048 -0.005 0.000 1.264 289 H CB 0.677 30.500 29.762 0.102 0.000 1.486 289 H HN -0.142 nan 8.280 nan 0.000 0.517 290 Y N 2.620 123.022 120.300 0.170 0.000 2.301 290 Y HA 0.208 4.733 4.550 -0.043 0.000 0.325 290 Y C -1.895 173.907 175.900 -0.162 0.000 1.203 290 Y CA -2.729 55.367 58.100 -0.006 0.000 1.255 290 Y CB 0.396 38.820 38.460 -0.060 0.000 1.232 290 Y HN 0.539 nan 8.280 nan 0.000 0.501 291 P HA 0.311 nan 4.420 nan 0.000 0.276 291 P C -0.826 176.309 177.300 -0.275 0.000 1.252 291 P CA -0.264 62.440 63.100 -0.659 0.000 0.802 291 P CB 1.360 32.239 31.700 -1.370 0.000 1.035 292 I N -2.418 118.053 120.570 -0.165 0.000 2.569 292 I HA 0.581 4.726 4.170 -0.041 0.000 0.296 292 I C -0.408 175.673 176.117 -0.059 0.000 1.028 292 I CA -1.139 60.105 61.300 -0.094 0.000 1.082 292 I CB 2.438 40.394 38.000 -0.073 0.000 1.264 292 I HN 0.031 nan 8.210 nan 0.000 0.429 293 K N 4.229 124.624 120.400 -0.009 0.000 2.159 293 K HA 0.804 5.099 4.320 -0.041 0.000 0.266 293 K C -0.794 175.785 176.600 -0.035 0.000 0.975 293 K CA -0.803 55.519 56.287 0.059 0.000 0.865 293 K CB 2.225 34.856 32.500 0.218 0.000 1.087 293 K HN 0.867 nan 8.250 nan 0.000 0.446 294 A N 2.992 125.782 122.820 -0.051 0.000 2.365 294 A HA 0.771 5.066 4.320 -0.041 0.000 0.318 294 A C -1.498 176.047 177.584 -0.065 0.000 1.091 294 A CA -0.660 51.259 52.037 -0.196 0.000 0.763 294 A CB 0.625 19.544 19.000 -0.135 0.000 1.248 294 A HN 0.768 nan 8.150 nan 0.000 0.442 295 Y N -1.498 118.805 120.300 0.004 0.000 2.677 295 Y HA 0.693 5.221 4.550 -0.038 0.000 0.334 295 Y C -0.369 175.555 175.900 0.040 0.000 1.196 295 Y CA -1.097 57.013 58.100 0.017 0.000 1.059 295 Y CB 0.647 39.113 38.460 0.010 0.000 1.315 295 Y HN 0.422 nan 8.280 nan 0.000 0.455 296 S N 1.617 117.475 115.700 0.262 0.000 2.508 296 S HA 0.552 4.997 4.470 -0.041 0.000 0.284 296 S C -0.644 174.092 174.600 0.227 0.000 1.192 296 S CA -0.939 57.370 58.200 0.181 0.000 1.070 296 S CB 1.342 64.624 63.200 0.137 0.000 1.004 296 S HN 0.526 nan 8.310 nan 0.000 0.493 297 K N 0.000 120.504 120.400 0.174 0.000 2.780 297 K HA 0.000 4.295 4.320 -0.041 0.000 0.191 297 K CA 0.000 56.382 56.287 0.159 0.000 0.838 297 K CB 0.000 32.614 32.500 0.189 0.000 1.064 297 K HN 0.000 nan 8.250 nan 0.000 0.543