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 2c37_1_N DATA FIRST_RESID 8 DATA SEQUENCE ERPKLILDDG KRTDGRKPDE LRSIKIELGV LKNADGSAIF EMGNTKAIAA DATA SEQUENCE VYGPKEMHPR HLSLPDRAVL RVRYHMTPFS TDERKNPAPS RREIELSKVI DATA SEQUENCE REALESAVLV ELFPRTAIDV FTEILQADAG SRLVSLMAAS LALADAGIPM DATA SEQUENCE RDLIAGVAVG KADGVIILDL NETEDMWGEA DMPIAMMPSL NQVTLFQLNG DATA SEQUENCE SMTPDEFRQA FDLAVKGINI IYNLEREALK SKYVEFKEEG V 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 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.492 176.600 -0.180 0.000 1.382 8 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 8 E CB 0.000 29.656 29.700 -0.074 0.000 0.812 9 R N 3.493 123.758 120.500 -0.391 0.000 2.480 9 R HA 0.686 5.026 4.340 0.000 0.000 0.306 9 R C -2.401 173.447 176.300 -0.754 0.000 0.958 9 R CA -1.828 53.676 56.100 -0.994 0.000 0.861 9 R CB 1.318 31.067 30.300 -0.918 0.000 1.171 9 R HN 0.317 nan 8.270 nan 0.000 0.445 10 P HA 0.140 nan 4.420 nan 0.000 0.279 10 P C -1.340 175.738 177.300 -0.370 0.000 1.239 10 P CA -0.539 62.272 63.100 -0.481 0.000 0.789 10 P CB 0.861 32.337 31.700 -0.373 0.000 0.933 11 K N 2.375 122.652 120.400 -0.206 0.000 2.368 11 K HA 0.146 4.466 4.320 0.000 0.000 0.282 11 K C 0.537 177.090 176.600 -0.079 0.000 1.035 11 K CA -0.113 56.100 56.287 -0.122 0.000 0.973 11 K CB 0.105 32.556 32.500 -0.082 0.000 0.957 11 K HN 0.416 nan 8.250 nan 0.000 0.474 12 L N 4.366 125.566 121.223 -0.038 0.000 2.354 12 L HA 0.213 4.553 4.340 0.000 0.000 0.212 12 L C 0.487 177.363 176.870 0.011 0.000 1.091 12 L CA 0.194 55.038 54.840 0.006 0.000 0.828 12 L CB 0.227 42.315 42.059 0.048 0.000 0.973 12 L HN 0.578 nan 8.230 nan 0.000 0.461 13 I N 0.511 121.083 120.570 0.004 0.000 2.410 13 I HA 0.233 4.403 4.170 0.000 0.000 0.286 13 I C -0.170 175.946 176.117 -0.002 0.000 1.009 13 I CA -0.371 60.933 61.300 0.007 0.000 1.111 13 I CB 1.833 39.841 38.000 0.013 0.000 1.262 13 I HN -0.013 nan 8.210 nan 0.000 0.443 14 L N 4.855 126.077 121.223 -0.001 0.000 2.540 14 L HA 0.231 4.571 4.340 0.000 0.000 0.215 14 L C 0.910 177.778 176.870 -0.004 0.000 1.204 14 L CA -0.243 54.593 54.840 -0.006 0.000 0.841 14 L CB 0.282 42.338 42.059 -0.006 0.000 1.420 14 L HN 0.516 nan 8.230 nan 0.000 0.519 15 D N -0.594 119.802 120.400 -0.006 0.000 2.277 15 D HA -0.128 4.512 4.640 0.000 0.000 0.208 15 D C 1.016 177.315 176.300 -0.002 0.000 0.962 15 D CA 0.848 54.846 54.000 -0.005 0.000 0.865 15 D CB -0.169 40.627 40.800 -0.006 0.000 0.939 15 D HN 0.569 nan 8.370 nan 0.000 0.510 16 D N -1.523 118.877 120.400 -0.000 0.000 2.349 16 D HA 0.191 4.831 4.640 0.000 0.000 0.214 16 D C 1.609 177.911 176.300 0.004 0.000 1.063 16 D CA 0.566 54.567 54.000 0.001 0.000 0.847 16 D CB 0.246 41.046 40.800 0.001 0.000 0.933 16 D HN 0.196 nan 8.370 nan 0.000 0.513 17 G N -0.044 108.759 108.800 0.005 0.000 2.313 17 G HA2 -0.262 3.698 3.960 0.000 0.000 0.215 17 G HA3 -0.262 3.698 3.960 0.000 0.000 0.215 17 G C 0.317 175.223 174.900 0.010 0.000 1.023 17 G CA -0.131 44.973 45.100 0.008 0.000 0.626 17 G HN 0.413 nan 8.290 nan 0.000 0.503 18 K N 1.089 121.494 120.400 0.009 0.000 2.180 18 K HA 0.532 4.853 4.320 0.000 0.000 0.251 18 K C 0.960 177.567 176.600 0.012 0.000 1.014 18 K CA -0.228 56.066 56.287 0.011 0.000 0.913 18 K CB 0.552 33.057 32.500 0.009 0.000 1.008 18 K HN 0.310 nan 8.250 nan 0.000 0.490 19 R N -0.246 120.264 120.500 0.017 0.000 2.541 19 R HA 0.075 4.415 4.340 0.000 0.000 0.254 19 R C 1.679 177.990 176.300 0.018 0.000 1.130 19 R CA -0.088 56.024 56.100 0.021 0.000 1.152 19 R CB 0.335 30.652 30.300 0.029 0.000 1.222 19 R HN 0.796 nan 8.270 nan 0.000 0.579 20 T N -1.860 112.708 114.554 0.023 0.000 2.881 20 T HA -0.154 4.196 4.350 0.000 0.000 0.270 20 T C 1.013 175.726 174.700 0.022 0.000 1.068 20 T CA 1.579 63.691 62.100 0.020 0.000 1.131 20 T CB -0.298 68.587 68.868 0.028 0.000 0.871 20 T HN 0.704 nan 8.240 nan 0.000 0.479 21 D N 0.537 120.952 120.400 0.026 0.000 2.342 21 D HA 0.296 4.936 4.640 0.000 0.000 0.221 21 D C 1.537 177.848 176.300 0.018 0.000 1.101 21 D CA 0.290 54.305 54.000 0.024 0.000 0.837 21 D CB -0.576 40.243 40.800 0.031 0.000 0.938 21 D HN 0.575 nan 8.370 nan 0.000 0.508 22 G N 0.334 109.144 108.800 0.015 0.000 2.176 22 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 22 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 22 G C 0.342 175.249 174.900 0.012 0.000 0.979 22 G CA -0.162 44.944 45.100 0.011 0.000 0.641 22 G HN 0.440 nan 8.290 nan 0.000 0.530 23 R N 0.486 120.997 120.500 0.018 0.000 2.582 23 R HA 0.492 4.832 4.340 0.000 0.000 0.271 23 R C 0.692 177.005 176.300 0.022 0.000 1.078 23 R CA -0.221 55.892 56.100 0.022 0.000 1.127 23 R CB 0.617 30.936 30.300 0.031 0.000 1.038 23 R HN 0.232 nan 8.270 nan 0.000 0.500 24 K N 1.996 122.410 120.400 0.022 0.000 2.102 24 K HA 0.108 4.428 4.320 0.000 0.000 0.244 24 K C -1.625 174.992 176.600 0.028 0.000 1.021 24 K CA -1.567 54.734 56.287 0.022 0.000 0.913 24 K CB 0.569 33.082 32.500 0.020 0.000 1.062 24 K HN 0.257 nan 8.250 nan 0.000 0.485 25 P HA -0.160 nan 4.420 nan 0.000 0.220 25 P C -0.048 177.271 177.300 0.031 0.000 1.148 25 P CA 1.256 64.373 63.100 0.028 0.000 0.803 25 P CB 0.123 31.838 31.700 0.025 0.000 0.782 26 D N -1.260 119.159 120.400 0.032 0.000 2.427 26 D HA 0.030 4.670 4.640 0.000 0.000 0.224 26 D C -0.140 176.189 176.300 0.048 0.000 1.157 26 D CA -0.052 53.969 54.000 0.036 0.000 0.828 26 D CB -0.349 40.469 40.800 0.030 0.000 0.974 26 D HN 0.160 nan 8.370 nan 0.000 0.498 27 E N 0.534 120.766 120.200 0.053 0.000 2.171 27 E HA 0.404 4.754 4.350 0.000 0.000 0.271 27 E C -0.168 176.484 176.600 0.087 0.000 0.916 27 E CA -0.830 55.612 56.400 0.070 0.000 0.774 27 E CB 2.486 32.218 29.700 0.053 0.000 1.128 27 E HN 0.137 nan 8.360 nan 0.000 0.403 28 L N 2.549 123.851 121.223 0.131 0.000 2.453 28 L HA 0.338 4.678 4.340 0.000 0.000 0.261 28 L C 0.990 177.955 176.870 0.158 0.000 1.179 28 L CA -0.407 54.525 54.840 0.153 0.000 0.813 28 L CB 0.380 42.564 42.059 0.208 0.000 1.110 28 L HN 0.360 nan 8.230 nan 0.000 0.466 29 R N 0.317 120.901 120.500 0.141 0.000 2.801 29 R HA 0.138 4.478 4.340 0.000 0.000 0.273 29 R C 0.205 176.611 176.300 0.177 0.000 1.080 29 R CA -0.366 55.809 56.100 0.124 0.000 1.197 29 R CB 0.530 30.893 30.300 0.105 0.000 1.109 29 R HN 0.782 nan 8.270 nan 0.000 0.535 30 S N 0.713 116.481 115.700 0.113 0.000 2.560 30 S HA 0.158 4.628 4.470 0.000 0.000 0.284 30 S C 0.206 174.908 174.600 0.170 0.000 1.327 30 S CA -0.302 57.967 58.200 0.115 0.000 1.055 30 S CB 0.262 63.476 63.200 0.024 0.000 0.868 30 S HN 0.371 nan 8.310 nan 0.000 0.506 31 I N 1.724 122.436 120.570 0.236 0.000 2.509 31 I HA 0.512 4.682 4.170 0.000 0.000 0.293 31 I C -0.122 175.948 176.117 -0.078 0.000 1.020 31 I CA -0.511 60.834 61.300 0.075 0.000 1.088 31 I CB 2.106 40.137 38.000 0.052 0.000 1.267 31 I HN 0.700 nan 8.210 nan 0.000 0.430 32 K N 7.152 127.407 120.400 -0.242 0.000 2.471 32 K HA 0.717 5.037 4.320 0.000 0.000 0.252 32 K C -1.753 174.541 176.600 -0.510 0.000 0.938 32 K CA -0.442 55.647 56.287 -0.330 0.000 0.796 32 K CB 1.662 34.044 32.500 -0.197 0.000 1.161 32 K HN 0.543 nan 8.250 nan 0.000 0.425 33 I N 3.911 124.152 120.570 -0.548 0.000 2.533 33 I HA 0.309 4.479 4.170 0.000 0.000 0.290 33 I C -0.861 175.056 176.117 -0.333 0.000 1.056 33 I CA -0.675 60.334 61.300 -0.485 0.000 1.057 33 I CB 2.165 39.869 38.000 -0.494 0.000 1.240 33 I HN 0.662 nan 8.210 nan 0.000 0.423 34 E N 6.158 126.276 120.200 -0.135 0.000 2.340 34 E HA 0.750 5.100 4.350 0.000 0.000 0.273 34 E C -1.837 174.787 176.600 0.039 0.000 0.891 34 E CA -0.955 55.454 56.400 0.016 0.000 0.757 34 E CB 2.756 32.575 29.700 0.197 0.000 1.231 34 E HN 0.214 nan 8.360 nan 0.000 0.439 35 L N 0.878 122.133 121.223 0.052 0.000 2.319 35 L HA 0.625 4.965 4.340 0.000 0.000 0.267 35 L C 0.906 177.798 176.870 0.036 0.000 1.011 35 L CA 0.465 55.328 54.840 0.037 0.000 0.818 35 L CB 1.713 43.788 42.059 0.026 0.000 1.316 35 L HN 0.950 nan 8.230 nan 0.000 0.432 36 G N 1.047 109.859 108.800 0.019 0.000 2.295 36 G HA2 -0.206 3.754 3.960 0.000 0.000 0.287 36 G HA3 -0.206 3.754 3.960 0.000 0.000 0.287 36 G C 0.519 175.429 174.900 0.017 0.000 1.055 36 G CA 0.491 45.596 45.100 0.009 0.000 0.922 36 G HN 0.556 nan 8.290 nan 0.000 0.503 37 V N -0.629 119.299 119.914 0.024 0.000 3.354 37 V HA 0.397 4.517 4.120 0.000 0.000 0.258 37 V C 1.232 177.343 176.094 0.029 0.000 1.159 37 V CA 1.044 63.364 62.300 0.033 0.000 1.125 37 V CB 0.039 31.892 31.823 0.049 0.000 0.774 37 V HN 0.413 nan 8.190 nan 0.000 0.464 38 L N 0.543 121.778 121.223 0.019 0.000 2.305 38 L HA 0.443 4.783 4.340 0.000 0.000 0.284 38 L C 0.934 177.812 176.870 0.013 0.000 1.013 38 L CA -0.575 54.279 54.840 0.024 0.000 0.819 38 L CB 1.525 43.599 42.059 0.025 0.000 1.227 38 L HN -0.077 nan 8.230 nan 0.000 0.417 39 K N 1.095 121.511 120.400 0.027 0.000 2.155 39 K HA 0.001 4.322 4.320 0.000 0.000 0.203 39 K C 1.274 177.893 176.600 0.032 0.000 1.052 39 K CA 1.145 57.446 56.287 0.023 0.000 0.948 39 K CB 0.060 32.576 32.500 0.026 0.000 0.728 39 K HN 0.445 nan 8.250 nan 0.000 0.448 40 N N 0.060 118.797 118.700 0.061 0.000 2.322 40 N HA 0.099 4.839 4.740 0.000 0.000 0.194 40 N C -0.251 175.346 175.510 0.145 0.000 1.126 40 N CA 0.138 53.252 53.050 0.105 0.000 0.845 40 N CB 0.649 39.215 38.487 0.132 0.000 0.976 40 N HN 0.053 nan 8.380 nan 0.000 0.475 41 A N 0.195 123.011 122.820 -0.007 0.000 2.269 41 A HA 0.329 4.649 4.320 0.000 0.000 0.319 41 A C 0.689 178.147 177.584 -0.212 0.000 1.110 41 A CA -0.491 51.358 52.037 -0.313 0.000 0.847 41 A CB 1.130 19.833 19.000 -0.496 0.000 1.161 41 A HN -0.050 nan 8.150 nan 0.000 0.497 42 D N 0.007 120.236 120.400 -0.284 0.000 2.194 42 D HA 0.158 4.798 4.640 0.000 0.000 0.204 42 D C 0.768 176.984 176.300 -0.139 0.000 0.964 42 D CA 1.692 55.601 54.000 -0.151 0.000 0.846 42 D CB 0.359 41.083 40.800 -0.127 0.000 0.962 42 D HN 0.677 nan 8.370 nan 0.000 0.490 43 G N -0.441 108.246 108.800 -0.189 0.000 2.733 43 G HA2 0.494 4.454 3.960 0.000 0.000 0.297 43 G HA3 0.494 4.454 3.960 0.000 0.000 0.297 43 G C -1.204 173.617 174.900 -0.132 0.000 1.422 43 G CA -0.390 44.636 45.100 -0.124 0.000 0.942 43 G HN 0.054 nan 8.290 nan 0.000 0.510 44 S N -0.946 114.712 115.700 -0.069 0.000 2.570 44 S HA 0.940 5.410 4.470 0.000 0.000 0.270 44 S C -0.678 173.926 174.600 0.006 0.000 1.149 44 S CA -0.315 57.862 58.200 -0.038 0.000 0.837 44 S CB 1.888 65.069 63.200 -0.033 0.000 1.124 44 S HN 2.373 nan 8.310 nan 0.000 0.465 45 A N 1.202 124.042 122.820 0.035 0.000 2.566 45 A HA 0.764 5.084 4.320 0.000 0.000 0.297 45 A C -1.387 176.251 177.584 0.090 0.000 1.059 45 A CA -0.734 51.341 52.037 0.064 0.000 0.691 45 A CB 0.959 20.010 19.000 0.085 0.000 1.282 45 A HN 0.865 nan 8.150 nan 0.000 0.401 46 I N 1.520 122.142 120.570 0.086 0.000 2.377 46 I HA 0.488 4.658 4.170 0.000 0.000 0.293 46 I C -0.970 175.214 176.117 0.111 0.000 0.987 46 I CA -0.376 60.985 61.300 0.102 0.000 1.185 46 I CB 1.583 39.629 38.000 0.076 0.000 1.341 46 I HN 0.673 nan 8.210 nan 0.000 0.455 47 F N 5.194 125.156 119.950 0.021 0.000 2.520 47 F HA 0.472 4.999 4.527 0.000 0.000 0.322 47 F C -0.477 175.334 175.800 0.019 0.000 1.103 47 F CA -0.335 57.671 58.000 0.011 0.000 0.926 47 F CB 1.562 40.571 39.000 0.015 0.000 1.154 47 F HN 0.399 nan 8.300 nan 0.000 0.453 48 E N 6.827 127.088 120.200 0.101 0.000 2.241 48 E HA 0.363 4.713 4.350 0.000 0.000 0.263 48 E C -1.089 175.633 176.600 0.203 0.000 0.882 48 E CA -0.752 55.743 56.400 0.159 0.000 0.769 48 E CB 2.490 32.210 29.700 0.033 0.000 1.185 48 E HN 0.530 nan 8.360 nan 0.000 0.415 49 M N 2.524 122.282 119.600 0.262 0.000 2.078 49 M HA 0.305 4.785 4.480 0.000 0.000 0.320 49 M C 0.691 177.071 176.300 0.134 0.000 0.969 49 M CA -0.124 55.303 55.300 0.212 0.000 0.929 49 M CB 1.444 34.180 32.600 0.227 0.000 1.504 49 M HN 0.892 nan 8.290 nan 0.000 0.419 50 G N 3.827 112.691 108.800 0.108 0.000 2.660 50 G HA2 -0.336 3.624 3.960 0.000 0.000 0.321 50 G HA3 -0.336 3.624 3.960 0.000 0.000 0.321 50 G C 0.452 175.397 174.900 0.074 0.000 1.246 50 G CA 0.462 45.610 45.100 0.080 0.000 1.000 50 G HN 0.740 nan 8.290 nan 0.000 0.550 51 N N 1.532 120.273 118.700 0.068 0.000 2.314 51 N HA 0.157 4.897 4.740 0.000 0.000 0.200 51 N C 0.178 175.732 175.510 0.072 0.000 1.135 51 N CA 0.799 53.888 53.050 0.065 0.000 0.835 51 N CB 0.406 38.926 38.487 0.056 0.000 0.989 51 N HN 0.459 nan 8.380 nan 0.000 0.478 52 T N 1.204 115.809 114.554 0.086 0.000 2.728 52 T HA 0.287 4.637 4.350 0.000 0.000 0.296 52 T C 0.283 175.053 174.700 0.116 0.000 0.940 52 T CA -0.227 61.927 62.100 0.091 0.000 1.013 52 T CB 1.177 70.098 68.868 0.089 0.000 0.912 52 T HN -0.101 nan 8.240 nan 0.000 0.484 53 K N 2.074 122.535 120.400 0.102 0.000 2.244 53 K HA 0.755 5.076 4.320 0.000 0.000 0.260 53 K C -0.734 175.928 176.600 0.103 0.000 0.951 53 K CA -0.533 55.822 56.287 0.114 0.000 0.826 53 K CB 1.825 34.383 32.500 0.097 0.000 1.108 53 K HN 0.667 nan 8.250 nan 0.000 0.433 54 A N 3.320 126.218 122.820 0.130 0.000 2.435 54 A HA 0.682 5.002 4.320 0.000 0.000 0.304 54 A C -1.447 176.208 177.584 0.118 0.000 1.064 54 A CA -0.736 51.363 52.037 0.103 0.000 0.727 54 A CB 0.908 19.966 19.000 0.096 0.000 1.284 54 A HN 0.792 nan 8.150 nan 0.000 0.415 55 I N 1.129 121.756 120.570 0.095 0.000 2.530 55 I HA 0.761 4.931 4.170 0.000 0.000 0.297 55 I C -0.124 176.052 176.117 0.098 0.000 1.011 55 I CA -0.583 60.777 61.300 0.099 0.000 1.107 55 I CB 1.790 39.846 38.000 0.094 0.000 1.285 55 I HN 0.842 nan 8.210 nan 0.000 0.436 56 A N 5.979 128.853 122.820 0.091 0.000 2.374 56 A HA 0.908 5.228 4.320 0.000 0.000 0.305 56 A C -1.264 176.349 177.584 0.048 0.000 1.053 56 A CA -0.466 51.620 52.037 0.082 0.000 0.726 56 A CB 1.542 20.580 19.000 0.064 0.000 1.229 56 A HN 0.866 nan 8.150 nan 0.000 0.431 57 A N 1.599 124.453 122.820 0.057 0.000 2.355 57 A HA 0.722 5.042 4.320 0.000 0.000 0.317 57 A C -0.951 176.527 177.584 -0.176 0.000 1.094 57 A CA -0.480 51.521 52.037 -0.061 0.000 0.764 57 A CB 1.329 20.368 19.000 0.065 0.000 1.230 57 A HN 1.185 nan 8.150 nan 0.000 0.448 58 V N 2.660 122.366 119.914 -0.347 0.000 2.417 58 V HA 0.356 4.476 4.120 0.000 0.000 0.291 58 V C -1.352 174.411 176.094 -0.553 0.000 1.024 58 V CA -0.307 61.794 62.300 -0.332 0.000 0.861 58 V CB 1.076 32.776 31.823 -0.204 0.000 0.985 58 V HN 0.757 nan 8.190 nan 0.000 0.436 59 Y N 3.088 123.321 120.300 -0.112 0.000 2.417 59 Y HA 0.600 5.150 4.550 0.000 0.000 0.336 59 Y C 1.108 176.945 175.900 -0.105 0.000 0.961 59 Y CA -0.355 57.705 58.100 -0.067 0.000 1.215 59 Y CB 1.276 39.733 38.460 -0.004 0.000 1.120 59 Y HN 0.767 nan 8.280 nan 0.000 0.499 60 G N 3.721 112.502 108.800 -0.031 0.000 2.744 60 G HA2 0.163 4.123 3.960 0.000 0.000 0.257 60 G HA3 0.163 4.123 3.960 0.000 0.000 0.257 60 G C -2.626 172.187 174.900 -0.144 0.000 1.244 60 G CA -1.227 43.802 45.100 -0.119 0.000 0.916 60 G HN 0.345 nan 8.290 nan 0.000 0.564 61 P HA 0.183 nan 4.420 nan 0.000 0.262 61 P C -0.538 176.680 177.300 -0.136 0.000 1.199 61 P CA 0.576 63.491 63.100 -0.308 0.000 0.763 61 P CB 0.336 31.618 31.700 -0.696 0.000 0.790 62 K N 1.216 121.574 120.400 -0.070 0.000 2.527 62 K HA 0.412 4.732 4.320 0.000 0.000 0.260 62 K C -0.800 175.796 176.600 -0.006 0.000 0.937 62 K CA -1.005 55.269 56.287 -0.023 0.000 0.826 62 K CB 1.766 34.261 32.500 -0.007 0.000 1.359 62 K HN 0.183 nan 8.250 nan 0.000 0.434 63 E N 1.882 122.085 120.200 0.006 0.000 2.481 63 E HA -0.088 4.262 4.350 0.000 0.000 0.263 63 E C -0.608 175.991 176.600 -0.002 0.000 0.992 63 E CA 0.481 56.886 56.400 0.008 0.000 0.938 63 E CB 0.582 30.288 29.700 0.011 0.000 0.933 63 E HN 0.384 nan 8.360 nan 0.000 0.453 64 M N 2.401 121.996 119.600 -0.008 0.000 2.264 64 M HA 0.130 4.610 4.480 0.000 0.000 0.352 64 M C 1.536 177.816 176.300 -0.034 0.000 1.173 64 M CA 0.027 55.314 55.300 -0.022 0.000 1.075 64 M CB 0.890 33.472 32.600 -0.032 0.000 1.621 64 M HN 0.906 nan 8.290 nan 0.000 0.457 65 H N 3.268 122.317 119.070 -0.035 0.000 2.296 65 H HA -0.058 4.498 4.556 0.000 0.000 0.291 65 H C -1.570 173.726 175.328 -0.054 0.000 1.074 65 H CA 1.830 57.857 56.048 -0.035 0.000 1.176 65 H CB -2.892 26.853 29.762 -0.028 0.000 1.357 65 H HN 0.612 nan 8.280 nan 0.000 0.520 66 P HA 0.364 nan 4.420 nan 0.000 0.297 66 P C 0.354 177.489 177.300 -0.276 0.000 1.342 66 P CA -0.339 62.649 63.100 -0.187 0.000 0.801 66 P CB 1.423 32.952 31.700 -0.285 0.000 0.920 67 R N 2.439 122.860 120.500 -0.132 0.000 2.115 67 R HA -0.147 4.193 4.340 0.000 0.000 0.230 67 R C 2.040 178.295 176.300 -0.075 0.000 1.111 67 R CA 1.163 57.220 56.100 -0.072 0.000 0.976 67 R CB -0.269 30.033 30.300 0.005 0.000 0.870 67 R HN 0.648 nan 8.270 nan 0.000 0.445 68 H N -0.548 118.528 119.070 0.011 0.000 2.489 68 H HA -0.115 4.441 4.556 0.000 0.000 0.295 68 H C 1.607 176.942 175.328 0.011 0.000 1.082 68 H CA 0.911 56.965 56.048 0.010 0.000 1.295 68 H CB -0.275 29.492 29.762 0.008 0.000 1.380 68 H HN 0.287 nan 8.280 nan 0.000 0.548 69 L N 1.952 123.001 121.223 -0.289 0.000 2.558 69 L HA 0.028 4.368 4.340 0.000 0.000 0.225 69 L C 1.148 177.981 176.870 -0.063 0.000 1.128 69 L CA 0.048 54.804 54.840 -0.140 0.000 0.868 69 L CB 0.075 42.011 42.059 -0.205 0.000 1.006 69 L HN 0.242 nan 8.230 nan 0.000 0.454 70 S N -0.144 115.523 115.700 -0.054 0.000 2.645 70 S HA 0.535 5.005 4.470 0.000 0.000 0.266 70 S C -0.373 174.231 174.600 0.006 0.000 1.258 70 S CA -0.652 57.537 58.200 -0.018 0.000 0.990 70 S CB 1.259 64.450 63.200 -0.014 0.000 0.967 70 S HN 0.078 nan 8.310 nan 0.000 0.556 71 L N 1.404 122.636 121.223 0.015 0.000 2.346 71 L HA 0.443 4.783 4.340 0.000 0.000 0.276 71 L C -1.516 175.368 176.870 0.022 0.000 1.006 71 L CA -2.384 52.468 54.840 0.020 0.000 0.817 71 L CB 2.385 44.457 42.059 0.021 0.000 1.272 71 L HN 0.536 nan 8.230 nan 0.000 0.421 72 P HA -0.123 nan 4.420 nan 0.000 0.223 72 P C 0.211 177.520 177.300 0.015 0.000 1.151 72 P CA 1.165 64.276 63.100 0.018 0.000 0.787 72 P CB 0.294 32.003 31.700 0.015 0.000 0.788 73 D N -2.062 118.347 120.400 0.014 0.000 2.498 73 D HA 0.083 4.724 4.640 0.000 0.000 0.223 73 D C 0.679 176.986 176.300 0.011 0.000 1.125 73 D CA 0.014 54.018 54.000 0.008 0.000 0.835 73 D CB 0.520 41.322 40.800 0.003 0.000 1.086 73 D HN 0.115 nan 8.370 nan 0.000 0.510 74 R N -0.095 120.421 120.500 0.027 0.000 2.855 74 R HA 0.728 5.068 4.340 0.000 0.000 0.266 74 R C -0.957 175.384 176.300 0.069 0.000 1.034 74 R CA -0.881 55.245 56.100 0.043 0.000 0.944 74 R CB 1.960 32.281 30.300 0.035 0.000 1.219 74 R HN 0.025 nan 8.270 nan 0.000 0.474 75 A N 1.043 123.926 122.820 0.104 0.000 2.316 75 A HA 0.474 4.794 4.320 0.000 0.000 0.284 75 A C -0.257 177.358 177.584 0.052 0.000 1.115 75 A CA -0.476 51.620 52.037 0.098 0.000 0.812 75 A CB 0.799 19.888 19.000 0.147 0.000 1.064 75 A HN 0.341 nan 8.150 nan 0.000 0.489 76 V N 3.382 123.312 119.914 0.028 0.000 2.461 76 V HA 0.188 4.308 4.120 0.000 0.000 0.275 76 V C 0.202 176.295 176.094 -0.002 0.000 1.047 76 V CA -0.111 62.196 62.300 0.012 0.000 0.955 76 V CB 0.958 32.782 31.823 0.003 0.000 0.988 76 V HN 0.704 nan 8.190 nan 0.000 0.471 77 L N 6.313 127.534 121.223 -0.002 0.000 2.305 77 L HA 0.507 4.847 4.340 0.000 0.000 0.281 77 L C 0.287 177.143 176.870 -0.023 0.000 1.085 77 L CA -0.271 54.556 54.840 -0.020 0.000 0.813 77 L CB 0.912 42.964 42.059 -0.012 0.000 1.157 77 L HN 0.571 nan 8.230 nan 0.000 0.436 78 R N 2.852 123.322 120.500 -0.051 0.000 2.337 78 R HA 0.554 4.894 4.340 0.000 0.000 0.319 78 R C -1.254 175.002 176.300 -0.073 0.000 0.954 78 R CA -0.446 55.631 56.100 -0.037 0.000 0.840 78 R CB 1.932 32.215 30.300 -0.028 0.000 1.164 78 R HN 0.301 nan 8.270 nan 0.000 0.472 79 V N 3.416 123.329 119.914 -0.001 0.000 2.555 79 V HA 0.502 4.622 4.120 0.000 0.000 0.302 79 V C -0.186 175.982 176.094 0.124 0.000 1.038 79 V CA -0.831 61.483 62.300 0.023 0.000 0.887 79 V CB 1.920 33.760 31.823 0.028 0.000 0.991 79 V HN 0.618 nan 8.190 nan 0.000 0.434 80 R N 3.253 123.875 120.500 0.203 0.000 2.435 80 R HA 0.384 4.724 4.340 0.000 0.000 0.308 80 R C -1.886 174.574 176.300 0.266 0.000 0.975 80 R CA -0.610 55.650 56.100 0.266 0.000 0.867 80 R CB 1.326 31.853 30.300 0.378 0.000 1.171 80 R HN 0.760 nan 8.270 nan 0.000 0.470 81 Y N 4.885 125.259 120.300 0.123 0.000 2.350 81 Y HA 0.310 4.860 4.550 0.000 0.000 0.340 81 Y C -1.082 174.909 175.900 0.151 0.000 1.006 81 Y CA -0.092 58.071 58.100 0.105 0.000 1.166 81 Y CB 0.501 38.992 38.460 0.052 0.000 1.168 81 Y HN 0.544 nan 8.280 nan 0.000 0.502 82 H N 7.433 126.203 119.070 -0.501 0.000 2.974 82 H HA 0.432 4.988 4.556 0.000 0.000 0.366 82 H C -1.554 173.487 175.328 -0.478 0.000 1.155 82 H CA -0.931 54.891 56.048 -0.377 0.000 1.186 82 H CB 1.617 31.278 29.762 -0.170 0.000 1.799 82 H HN 0.762 nan 8.280 nan 0.000 0.541 83 M N 3.651 122.661 119.600 -0.984 0.000 2.227 83 M HA 0.162 4.642 4.480 0.000 0.000 0.335 83 M C 0.380 176.229 176.300 -0.751 0.000 1.053 83 M CA -0.981 53.910 55.300 -0.682 0.000 0.973 83 M CB 1.735 34.069 32.600 -0.444 0.000 1.623 83 M HN 0.654 nan 8.290 nan 0.000 0.434 84 T N -0.143 114.105 114.554 -0.509 0.000 2.926 84 T HA 0.186 4.536 4.350 0.000 0.000 0.307 84 T C -2.093 172.238 174.700 -0.615 0.000 1.059 84 T CA -1.207 60.534 62.100 -0.597 0.000 1.122 84 T CB 0.369 68.704 68.868 -0.888 0.000 0.972 84 T HN 0.394 nan 8.240 nan 0.000 0.545 85 P HA 0.002 nan 4.420 nan 0.000 0.221 85 P C 0.584 177.769 177.300 -0.192 0.000 1.145 85 P CA 0.751 63.678 63.100 -0.288 0.000 0.795 85 P CB -0.203 31.416 31.700 -0.134 0.000 0.775 86 F N -2.475 117.463 119.950 -0.019 0.000 2.684 86 F HA 0.391 4.918 4.527 0.000 0.000 0.298 86 F C 1.361 177.153 175.800 -0.013 0.000 1.120 86 F CA -0.469 57.525 58.000 -0.011 0.000 1.332 86 F CB -1.402 37.596 39.000 -0.002 0.000 0.986 86 F HN -0.177 nan 8.300 nan 0.000 0.524 87 S N -1.205 114.471 115.700 -0.039 0.000 2.470 87 S HA 0.081 4.551 4.470 0.000 0.000 0.225 87 S C 0.933 175.547 174.600 0.024 0.000 1.006 87 S CA 0.612 58.813 58.200 0.002 0.000 0.934 87 S CB -0.849 62.285 63.200 -0.110 0.000 0.778 87 S HN 0.464 nan 8.310 nan 0.000 0.517 88 T N -1.012 113.549 114.554 0.012 0.000 2.804 88 T HA 0.454 4.804 4.350 0.000 0.000 0.272 88 T C 0.068 174.790 174.700 0.036 0.000 0.986 88 T CA -0.635 61.475 62.100 0.016 0.000 0.999 88 T CB 0.793 69.656 68.868 -0.008 0.000 1.307 88 T HN -0.125 nan 8.240 nan 0.000 0.586 89 D N 0.167 120.585 120.400 0.029 0.000 2.120 89 D HA 0.022 4.662 4.640 0.000 0.000 0.202 89 D C 0.480 176.799 176.300 0.031 0.000 0.972 89 D CA 1.022 55.043 54.000 0.034 0.000 0.837 89 D CB 0.235 41.055 40.800 0.033 0.000 0.989 89 D HN 0.558 nan 8.370 nan 0.000 0.469 90 E N 1.314 121.526 120.200 0.020 0.000 2.249 90 E HA 0.146 4.496 4.350 0.000 0.000 0.280 90 E C 0.033 176.639 176.600 0.011 0.000 1.016 90 E CA -0.472 55.937 56.400 0.016 0.000 0.830 90 E CB 1.655 31.360 29.700 0.008 0.000 1.081 90 E HN -0.033 nan 8.360 nan 0.000 0.395 91 R N 2.202 122.713 120.500 0.018 0.000 2.473 91 R HA -0.023 4.317 4.340 0.000 0.000 0.315 91 R C -0.214 176.078 176.300 -0.013 0.000 0.972 91 R CA 0.233 56.341 56.100 0.013 0.000 1.047 91 R CB -0.007 30.310 30.300 0.028 0.000 0.932 91 R HN 0.371 nan 8.270 nan 0.000 0.411 92 K N 4.175 124.549 120.400 -0.043 0.000 2.350 92 K HA 0.008 4.328 4.320 0.000 0.000 0.279 92 K C 0.090 176.654 176.600 -0.060 0.000 1.027 92 K CA -0.399 55.849 56.287 -0.065 0.000 0.969 92 K CB 0.335 32.768 32.500 -0.112 0.000 0.954 92 K HN 0.759 nan 8.250 nan 0.000 0.474 93 N N 3.677 122.353 118.700 -0.039 0.000 2.468 93 N HA 0.048 4.789 4.740 0.000 0.000 0.265 93 N C -1.410 174.091 175.510 -0.015 0.000 1.199 93 N CA -1.887 51.152 53.050 -0.019 0.000 0.928 93 N CB 1.469 39.952 38.487 -0.007 0.000 1.059 93 N HN 0.418 nan 8.380 nan 0.000 0.467 94 P HA -0.089 nan 4.420 nan 0.000 0.219 94 P C -0.032 177.367 177.300 0.165 0.000 1.146 94 P CA 0.637 63.798 63.100 0.101 0.000 0.808 94 P CB 0.005 31.746 31.700 0.069 0.000 0.779 95 A N 1.688 124.549 122.820 0.069 0.000 2.540 95 A HA 0.242 4.562 4.320 0.000 0.000 0.239 95 A C -2.058 175.570 177.584 0.073 0.000 1.061 95 A CA -0.786 51.283 52.037 0.054 0.000 0.758 95 A CB -1.197 17.818 19.000 0.025 0.000 0.991 95 A HN 0.107 nan 8.150 nan 0.000 0.502 96 P HA 0.133 nan 4.420 nan 0.000 0.267 96 P C 0.017 177.352 177.300 0.059 0.000 1.209 96 P CA 0.186 63.344 63.100 0.097 0.000 0.763 96 P CB 0.708 32.460 31.700 0.086 0.000 0.816 97 S N 3.128 118.860 115.700 0.053 0.000 2.652 97 S HA 0.320 4.790 4.470 0.000 0.000 0.270 97 S C 1.275 175.898 174.600 0.037 0.000 1.243 97 S CA -0.745 57.475 58.200 0.033 0.000 0.999 97 S CB 1.239 64.451 63.200 0.020 0.000 0.973 97 S HN 0.301 nan 8.310 nan 0.000 0.544 98 R N 0.493 121.007 120.500 0.022 0.000 2.117 98 R HA -0.124 4.216 4.340 0.000 0.000 0.243 98 R C 2.506 178.816 176.300 0.017 0.000 1.143 98 R CA 1.620 57.730 56.100 0.017 0.000 0.968 98 R CB -0.433 29.870 30.300 0.005 0.000 0.863 98 R HN 0.677 nan 8.270 nan 0.000 0.444 99 R N 1.342 121.851 120.500 0.016 0.000 2.083 99 R HA -0.174 4.166 4.340 0.000 0.000 0.237 99 R C 1.918 178.241 176.300 0.039 0.000 1.137 99 R CA 1.783 57.890 56.100 0.011 0.000 0.951 99 R CB -0.025 30.283 30.300 0.013 0.000 0.851 99 R HN 0.334 nan 8.270 nan 0.000 0.434 100 E N -0.099 120.163 120.200 0.102 0.000 2.153 100 E HA -0.181 4.169 4.350 0.000 0.000 0.194 100 E C 1.994 178.688 176.600 0.158 0.000 0.988 100 E CA 1.244 57.773 56.400 0.215 0.000 0.811 100 E CB -0.042 29.777 29.700 0.199 0.000 0.746 100 E HN 0.403 nan 8.360 nan 0.000 0.466 101 I N 1.043 121.666 120.570 0.088 0.000 2.202 101 I HA -0.240 3.930 4.170 0.000 0.000 0.242 101 I C 2.659 178.795 176.117 0.031 0.000 1.091 101 I CA 1.067 62.405 61.300 0.063 0.000 1.368 101 I CB -0.158 37.869 38.000 0.045 0.000 1.058 101 I HN 0.107 nan 8.210 nan 0.000 0.410 102 E N 1.400 121.603 120.200 0.005 0.000 2.051 102 E HA -0.214 4.136 4.350 0.000 0.000 0.192 102 E C 2.368 178.932 176.600 -0.059 0.000 0.991 102 E CA 1.266 57.651 56.400 -0.024 0.000 0.799 102 E CB -0.030 29.650 29.700 -0.033 0.000 0.748 102 E HN 0.452 nan 8.360 nan 0.000 0.449 103 L N 0.583 121.738 121.223 -0.114 0.000 2.083 103 L HA -0.152 4.188 4.340 0.000 0.000 0.209 103 L C 2.727 179.496 176.870 -0.169 0.000 1.083 103 L CA 0.888 55.575 54.840 -0.256 0.000 0.752 103 L CB -0.377 41.313 42.059 -0.615 0.000 0.899 103 L HN 0.118 nan 8.230 nan 0.000 0.433 104 S N -0.277 115.411 115.700 -0.021 0.000 2.365 104 S HA -0.243 4.227 4.470 0.000 0.000 0.225 104 S C 2.018 176.632 174.600 0.023 0.000 1.039 104 S CA 1.530 59.770 58.200 0.068 0.000 1.033 104 S CB -0.164 63.109 63.200 0.122 0.000 0.887 104 S HN 0.328 nan 8.310 nan 0.000 0.447 105 K N 0.970 121.373 120.400 0.005 0.000 2.001 105 K HA -0.071 4.249 4.320 0.000 0.000 0.208 105 K C 2.034 178.624 176.600 -0.016 0.000 1.048 105 K CA 1.372 57.659 56.287 -0.000 0.000 0.932 105 K CB -0.352 32.147 32.500 -0.002 0.000 0.715 105 K HN 0.210 nan 8.250 nan 0.000 0.437 106 V N 2.003 121.894 119.914 -0.038 0.000 2.287 106 V HA -0.283 3.837 4.120 0.000 0.000 0.248 106 V C 2.370 178.438 176.094 -0.043 0.000 1.053 106 V CA 1.864 64.136 62.300 -0.046 0.000 1.027 106 V CB -0.382 31.396 31.823 -0.074 0.000 0.646 106 V HN 0.322 nan 8.190 nan 0.000 0.447 107 I N -0.581 119.955 120.570 -0.056 0.000 2.315 107 I HA -0.223 3.947 4.170 0.000 0.000 0.248 107 I C 2.751 178.862 176.117 -0.010 0.000 1.117 107 I CA 1.545 62.824 61.300 -0.036 0.000 1.404 107 I CB -0.446 37.539 38.000 -0.026 0.000 1.071 107 I HN 0.216 nan 8.210 nan 0.000 0.419 108 R N 1.225 121.724 120.500 -0.001 0.000 2.081 108 R HA -0.184 4.157 4.340 0.000 0.000 0.235 108 R C 2.108 178.409 176.300 0.002 0.000 1.131 108 R CA 1.651 57.754 56.100 0.004 0.000 0.960 108 R CB -0.078 30.228 30.300 0.010 0.000 0.856 108 R HN 0.412 nan 8.270 nan 0.000 0.436 109 E N -0.079 120.121 120.200 0.000 0.000 2.106 109 E HA -0.165 4.185 4.350 0.000 0.000 0.192 109 E C 1.989 178.591 176.600 0.004 0.000 0.984 109 E CA 0.966 57.368 56.400 0.003 0.000 0.806 109 E CB -0.110 29.591 29.700 0.002 0.000 0.750 109 E HN 0.431 nan 8.360 nan 0.000 0.458 110 A N 1.632 124.452 122.820 -0.000 0.000 1.873 110 A HA -0.215 4.105 4.320 0.000 0.000 0.218 110 A C 2.241 179.827 177.584 0.004 0.000 1.193 110 A CA 1.382 53.420 52.037 0.002 0.000 0.629 110 A CB -0.827 18.167 19.000 -0.009 0.000 0.826 110 A HN 0.143 nan 8.150 nan 0.000 0.447 111 L N -1.090 120.134 121.223 0.002 0.000 2.093 111 L HA -0.188 4.153 4.340 0.000 0.000 0.208 111 L C 2.566 179.443 176.870 0.011 0.000 1.085 111 L CA 1.556 56.399 54.840 0.005 0.000 0.755 111 L CB -0.595 41.464 42.059 -0.000 0.000 0.904 111 L HN 0.470 nan 8.230 nan 0.000 0.435 112 E N -0.067 120.140 120.200 0.011 0.000 2.209 112 E HA -0.206 4.144 4.350 0.000 0.000 0.196 112 E C 2.180 178.790 176.600 0.018 0.000 0.993 112 E CA 1.462 57.871 56.400 0.016 0.000 0.819 112 E CB 0.007 29.715 29.700 0.013 0.000 0.745 112 E HN 0.533 nan 8.360 nan 0.000 0.477 113 S N -0.560 115.149 115.700 0.015 0.000 2.522 113 S HA 0.108 4.579 4.470 0.000 0.000 0.227 113 S C 1.692 176.302 174.600 0.018 0.000 0.986 113 S CA 0.524 58.733 58.200 0.015 0.000 0.929 113 S CB 0.579 63.788 63.200 0.014 0.000 0.769 113 S HN 0.254 nan 8.310 nan 0.000 0.529 114 A N 1.012 123.844 122.820 0.021 0.000 1.984 114 A HA 0.556 4.876 4.320 0.000 0.000 0.203 114 A C 0.761 178.366 177.584 0.035 0.000 1.292 114 A CA 0.103 52.155 52.037 0.026 0.000 0.782 114 A CB -0.099 18.916 19.000 0.025 0.000 0.924 114 A HN 0.344 nan 8.150 nan 0.000 0.475 115 V N 1.959 121.896 119.914 0.039 0.000 2.555 115 V HA 0.142 4.262 4.120 0.000 0.000 0.286 115 V C 0.190 176.325 176.094 0.068 0.000 1.044 115 V CA -0.030 62.305 62.300 0.058 0.000 1.026 115 V CB 1.052 32.907 31.823 0.053 0.000 0.981 115 V HN 0.421 nan 8.190 nan 0.000 0.480 116 L N 6.060 127.335 121.223 0.088 0.000 2.391 116 L HA 0.080 4.420 4.340 0.000 0.000 0.249 116 L C 1.459 178.385 176.870 0.093 0.000 1.308 116 L CA -0.208 54.669 54.840 0.062 0.000 1.209 116 L CB 0.134 42.211 42.059 0.030 0.000 1.401 116 L HN 0.796 nan 8.230 nan 0.000 0.416 117 V N -1.894 118.080 119.914 0.101 0.000 2.720 117 V HA -0.211 3.909 4.120 0.000 0.000 0.256 117 V C 1.905 178.048 176.094 0.082 0.000 1.082 117 V CA 1.294 63.680 62.300 0.143 0.000 1.101 117 V CB -0.465 31.414 31.823 0.093 0.000 0.693 117 V HN 0.563 nan 8.190 nan 0.000 0.479 118 E N 0.834 121.035 120.200 0.002 0.000 2.204 118 E HA -0.105 4.245 4.350 0.000 0.000 0.195 118 E C 1.817 178.336 176.600 -0.134 0.000 0.990 118 E CA 1.079 57.453 56.400 -0.043 0.000 0.821 118 E CB -0.486 29.186 29.700 -0.046 0.000 0.750 118 E HN 0.512 nan 8.360 nan 0.000 0.477 119 L N -0.751 120.298 121.223 -0.290 0.000 2.362 119 L HA -0.059 4.281 4.340 0.000 0.000 0.219 119 L C 0.132 176.496 176.870 -0.843 0.000 1.134 119 L CA 1.248 55.687 54.840 -0.668 0.000 0.807 119 L CB -0.075 41.358 42.059 -1.044 0.000 0.927 119 L HN 0.069 nan 8.230 nan 0.000 0.447 120 F N -0.856 119.094 119.950 -0.000 0.000 2.622 120 F HA 0.380 4.907 4.527 0.000 0.000 0.338 120 F C -2.227 173.573 175.800 -0.001 0.000 1.334 120 F CA -2.407 55.593 58.000 -0.000 0.000 1.179 120 F CB 0.098 39.098 39.000 -0.001 0.000 1.471 120 F HN -0.177 nan 8.300 nan 0.000 0.576 121 P HA 0.150 nan 4.420 nan 0.000 0.269 121 P C 0.304 177.649 177.300 0.074 0.000 1.215 121 P CA -0.012 63.128 63.100 0.066 0.000 0.780 121 P CB 0.611 32.328 31.700 0.029 0.000 0.898 122 R N -2.185 118.346 120.500 0.053 0.000 3.989 122 R HA -0.116 4.224 4.340 0.000 0.000 0.377 122 R C 0.327 176.651 176.300 0.039 0.000 1.158 122 R CA 1.433 57.556 56.100 0.038 0.000 1.035 122 R CB -3.193 27.127 30.300 0.033 0.000 1.557 122 R HN 0.749 nan 8.270 nan 0.000 0.551 123 T N -3.184 111.404 114.554 0.057 0.000 2.942 123 T HA 0.863 5.213 4.350 0.000 0.000 0.289 123 T C -0.092 174.617 174.700 0.016 0.000 1.044 123 T CA -0.228 61.895 62.100 0.038 0.000 1.023 123 T CB 2.883 71.783 68.868 0.054 0.000 1.123 123 T HN 0.332 nan 8.240 nan 0.000 0.512 124 A N 1.539 124.352 122.820 -0.011 0.000 2.342 124 A HA 0.773 5.093 4.320 0.000 0.000 0.323 124 A C -0.512 177.039 177.584 -0.055 0.000 1.125 124 A CA -1.034 50.988 52.037 -0.025 0.000 0.785 124 A CB 0.546 19.534 19.000 -0.021 0.000 1.221 124 A HN 0.886 nan 8.150 nan 0.000 0.463 125 I N 2.357 122.886 120.570 -0.069 0.000 2.355 125 I HA 0.258 4.428 4.170 0.000 0.000 0.288 125 I C -1.005 175.037 176.117 -0.125 0.000 0.999 125 I CA -0.571 60.666 61.300 -0.105 0.000 1.163 125 I CB 1.713 39.642 38.000 -0.118 0.000 1.316 125 I HN 0.505 nan 8.210 nan 0.000 0.454 126 D N 6.407 126.715 120.400 -0.153 0.000 2.232 126 D HA 0.394 5.034 4.640 0.000 0.000 0.242 126 D C -0.563 175.459 176.300 -0.463 0.000 1.093 126 D CA -0.097 53.696 54.000 -0.345 0.000 0.845 126 D CB 2.384 42.974 40.800 -0.351 0.000 1.124 126 D HN 0.042 nan 8.370 nan 0.000 0.467 127 V N 3.565 123.138 119.914 -0.569 0.000 2.380 127 V HA 0.377 4.497 4.120 0.000 0.000 0.286 127 V C -0.556 175.298 176.094 -0.400 0.000 1.015 127 V CA -0.791 61.280 62.300 -0.382 0.000 0.834 127 V CB 0.337 32.064 31.823 -0.160 0.000 1.009 127 V HN 0.341 nan 8.190 nan 0.000 0.428 128 F N 1.910 121.927 119.950 0.111 0.000 2.436 128 F HA 0.629 5.156 4.527 0.000 0.000 0.340 128 F C 0.753 176.598 175.800 0.075 0.000 1.113 128 F CA -0.508 57.550 58.000 0.097 0.000 1.022 128 F CB 2.027 41.101 39.000 0.124 0.000 1.128 128 F HN 0.286 nan 8.300 nan 0.000 0.466 129 T N 3.105 117.808 114.554 0.249 0.000 2.829 129 T HA 0.373 4.723 4.350 0.000 0.000 0.280 129 T C -0.815 173.930 174.700 0.076 0.000 0.999 129 T CA -0.723 61.461 62.100 0.141 0.000 0.983 129 T CB 1.203 70.153 68.868 0.137 0.000 0.968 129 T HN 0.393 nan 8.240 nan 0.000 0.446 130 E N 2.646 122.871 120.200 0.042 0.000 2.241 130 E HA 0.355 4.705 4.350 0.000 0.000 0.263 130 E C -0.949 175.620 176.600 -0.052 0.000 0.882 130 E CA -0.715 55.678 56.400 -0.012 0.000 0.769 130 E CB 2.264 31.990 29.700 0.044 0.000 1.185 130 E HN 0.406 nan 8.360 nan 0.000 0.415 131 I N 3.573 124.046 120.570 -0.161 0.000 2.396 131 I HA 0.035 4.205 4.170 0.000 0.000 0.289 131 I C 1.403 177.469 176.117 -0.086 0.000 1.056 131 I CA 0.322 61.552 61.300 -0.115 0.000 1.365 131 I CB 0.536 38.435 38.000 -0.168 0.000 1.407 131 I HN 0.505 nan 8.210 nan 0.000 0.509 132 L N 5.011 126.238 121.223 0.007 0.000 2.298 132 L HA 0.231 4.571 4.340 0.000 0.000 0.209 132 L C 0.322 177.255 176.870 0.104 0.000 1.084 132 L CA 0.344 55.233 54.840 0.081 0.000 0.816 132 L CB -0.234 41.908 42.059 0.138 0.000 0.967 132 L HN 0.555 nan 8.230 nan 0.000 0.460 133 Q N -0.116 119.724 119.800 0.068 0.000 2.268 133 Q HA 0.616 4.956 4.340 0.000 0.000 0.266 133 Q C -1.186 174.841 176.000 0.044 0.000 1.006 133 Q CA -0.343 55.500 55.803 0.067 0.000 0.824 133 Q CB 2.857 31.644 28.738 0.080 0.000 1.306 133 Q HN 0.163 nan 8.270 nan 0.000 0.424 134 A N 1.727 124.566 122.820 0.030 0.000 2.276 134 A HA 0.530 4.851 4.320 0.000 0.000 0.316 134 A C -0.576 177.030 177.584 0.037 0.000 1.229 134 A CA -0.217 51.837 52.037 0.028 0.000 0.851 134 A CB 0.545 19.550 19.000 0.009 0.000 1.165 134 A HN 0.695 nan 8.150 nan 0.000 0.513 135 D N 1.178 121.604 120.400 0.043 0.000 2.940 135 D HA 0.473 5.113 4.640 0.000 0.000 0.366 135 D C -0.012 176.312 176.300 0.040 0.000 1.446 135 D CA 1.000 55.026 54.000 0.043 0.000 0.780 135 D CB 0.115 40.946 40.800 0.052 0.000 1.206 135 D HN 1.466 nan 8.370 nan 0.000 0.454 136 A N -0.832 122.007 122.820 0.031 0.000 2.435 136 A HA 0.348 4.668 4.320 0.000 0.000 0.686 136 A C 1.330 178.928 177.584 0.023 0.000 0.138 136 A CA 0.622 52.672 52.037 0.021 0.000 0.024 136 A CB -1.295 17.715 19.000 0.017 0.000 3.974 136 A HN 1.415 nan 8.150 nan 0.000 0.548 137 G N 0.151 108.955 108.800 0.006 0.000 2.143 137 G HA2 -0.045 3.916 3.960 0.000 0.000 0.248 137 G HA3 -0.045 3.916 3.960 0.000 0.000 0.248 137 G C 1.524 176.427 174.900 0.004 0.000 0.991 137 G CA 1.644 46.740 45.100 -0.008 0.000 0.689 137 G HN 2.543 nan 8.290 nan 0.000 0.522 138 S N 0.491 116.215 115.700 0.042 0.000 2.383 138 S HA -0.154 4.316 4.470 0.000 0.000 0.227 138 S C 2.261 176.941 174.600 0.133 0.000 1.026 138 S CA 1.472 59.732 58.200 0.101 0.000 0.981 138 S CB -0.363 62.929 63.200 0.153 0.000 0.818 138 S HN 1.021 nan 8.310 nan 0.000 0.472 139 R N 1.629 122.145 120.500 0.027 0.000 2.105 139 R HA 0.001 4.341 4.340 0.000 0.000 0.239 139 R C 2.090 178.342 176.300 -0.081 0.000 1.135 139 R CA 1.550 57.575 56.100 -0.124 0.000 0.967 139 R CB -0.804 29.330 30.300 -0.276 0.000 0.861 139 R HN 0.422 nan 8.270 nan 0.000 0.442 140 L N 0.914 122.085 121.223 -0.086 0.000 2.095 140 L HA -0.054 4.286 4.340 0.000 0.000 0.204 140 L C 2.592 179.345 176.870 -0.196 0.000 1.080 140 L CA 0.539 55.303 54.840 -0.127 0.000 0.759 140 L CB -0.251 41.734 42.059 -0.124 0.000 0.914 140 L HN -0.005 nan 8.230 nan 0.000 0.439 141 V N -0.691 119.119 119.914 -0.175 0.000 2.332 141 V HA -0.320 3.800 4.120 0.000 0.000 0.248 141 V C 2.748 178.737 176.094 -0.175 0.000 1.055 141 V CA 2.064 64.200 62.300 -0.274 0.000 1.038 141 V CB -0.584 31.209 31.823 -0.052 0.000 0.651 141 V HN 0.538 nan 8.190 nan 0.000 0.450 142 S N 0.112 115.808 115.700 -0.006 0.000 2.353 142 S HA -0.231 4.239 4.470 0.000 0.000 0.222 142 S C 2.015 176.622 174.600 0.012 0.000 1.035 142 S CA 2.119 60.365 58.200 0.077 0.000 1.025 142 S CB -0.440 62.931 63.200 0.284 0.000 0.902 142 S HN 0.418 nan 8.310 nan 0.000 0.440 143 L N 1.264 122.467 121.223 -0.034 0.000 2.042 143 L HA 0.029 4.369 4.340 0.000 0.000 0.210 143 L C 2.430 179.248 176.870 -0.085 0.000 1.076 143 L CA 2.060 56.869 54.840 -0.052 0.000 0.749 143 L CB -0.681 41.336 42.059 -0.071 0.000 0.893 143 L HN 0.432 nan 8.230 nan 0.000 0.432 144 M N -1.279 118.202 119.600 -0.198 0.000 2.132 144 M HA -0.128 4.353 4.480 0.000 0.000 0.263 144 M C 2.314 178.563 176.300 -0.084 0.000 1.065 144 M CA 1.589 56.747 55.300 -0.236 0.000 1.122 144 M CB -0.563 31.655 32.600 -0.637 0.000 1.365 144 M HN 0.429 nan 8.290 nan 0.000 0.411 145 A N 0.656 123.434 122.820 -0.069 0.000 1.908 145 A HA -0.127 4.193 4.320 0.000 0.000 0.218 145 A C 2.370 179.991 177.584 0.062 0.000 1.181 145 A CA 2.110 54.208 52.037 0.103 0.000 0.627 145 A CB -0.996 18.079 19.000 0.126 0.000 0.818 145 A HN 0.505 nan 8.150 nan 0.000 0.445 146 A N -0.744 122.092 122.820 0.027 0.000 1.865 146 A HA -0.151 4.169 4.320 0.000 0.000 0.217 146 A C 2.511 180.101 177.584 0.009 0.000 1.191 146 A CA 2.368 54.414 52.037 0.015 0.000 0.623 146 A CB -1.182 17.825 19.000 0.012 0.000 0.826 146 A HN 0.660 nan 8.150 nan 0.000 0.444 147 S N -0.612 115.094 115.700 0.011 0.000 2.374 147 S HA -0.149 4.321 4.470 0.000 0.000 0.227 147 S C 1.915 176.536 174.600 0.035 0.000 1.037 147 S CA 1.737 59.950 58.200 0.021 0.000 1.024 147 S CB -0.483 62.733 63.200 0.026 0.000 0.861 147 S HN 0.456 nan 8.310 nan 0.000 0.456 148 L N 0.795 122.052 121.223 0.056 0.000 2.131 148 L HA 0.099 4.439 4.340 0.000 0.000 0.206 148 L C 2.909 179.799 176.870 0.033 0.000 1.087 148 L CA 0.971 55.848 54.840 0.062 0.000 0.767 148 L CB -0.590 41.535 42.059 0.111 0.000 0.917 148 L HN 0.397 nan 8.230 nan 0.000 0.441 149 A N 0.064 122.898 122.820 0.023 0.000 1.972 149 A HA -0.156 4.164 4.320 0.000 0.000 0.219 149 A C 2.241 179.803 177.584 -0.037 0.000 1.169 149 A CA 1.382 53.412 52.037 -0.012 0.000 0.635 149 A CB -0.614 18.372 19.000 -0.024 0.000 0.810 149 A HN 0.354 nan 8.150 nan 0.000 0.446 150 L N -0.934 120.273 121.223 -0.027 0.000 2.056 150 L HA -0.157 4.183 4.340 0.000 0.000 0.207 150 L C 3.072 179.932 176.870 -0.017 0.000 1.078 150 L CA 1.068 55.888 54.840 -0.033 0.000 0.749 150 L CB -0.468 41.580 42.059 -0.019 0.000 0.901 150 L HN 0.409 nan 8.230 nan 0.000 0.433 151 A N -0.361 122.461 122.820 0.002 0.000 1.933 151 A HA -0.276 4.044 4.320 0.000 0.000 0.218 151 A C 1.956 179.539 177.584 -0.001 0.000 1.175 151 A CA 2.032 54.075 52.037 0.010 0.000 0.628 151 A CB -0.613 18.399 19.000 0.020 0.000 0.814 151 A HN 0.424 nan 8.150 nan 0.000 0.444 152 D N -0.232 120.163 120.400 -0.008 0.000 2.178 152 D HA 0.008 4.648 4.640 0.000 0.000 0.201 152 D C 1.792 178.074 176.300 -0.030 0.000 0.980 152 D CA 1.294 55.285 54.000 -0.015 0.000 0.842 152 D CB -0.122 40.668 40.800 -0.017 0.000 0.948 152 D HN 0.352 nan 8.370 nan 0.000 0.472 153 A N -0.810 121.983 122.820 -0.045 0.000 2.208 153 A HA 0.404 4.724 4.320 0.000 0.000 0.209 153 A C 1.819 179.378 177.584 -0.041 0.000 1.161 153 A CA 0.958 52.958 52.037 -0.062 0.000 0.782 153 A CB -0.517 18.424 19.000 -0.098 0.000 0.816 153 A HN 0.407 nan 8.150 nan 0.000 0.477 154 G N -0.688 108.101 108.800 -0.017 0.000 2.160 154 G HA2 -0.234 3.726 3.960 0.000 0.000 0.251 154 G HA3 -0.234 3.726 3.960 0.000 0.000 0.251 154 G C 0.059 174.974 174.900 0.026 0.000 1.008 154 G CA 0.305 45.409 45.100 0.007 0.000 0.724 154 G HN 0.479 nan 8.290 nan 0.000 0.514 155 I N 1.771 122.345 120.570 0.007 0.000 2.396 155 I HA 0.225 4.395 4.170 0.000 0.000 0.289 155 I C -1.638 174.534 176.117 0.092 0.000 1.056 155 I CA -2.070 59.252 61.300 0.037 0.000 1.365 155 I CB 1.008 38.986 38.000 -0.037 0.000 1.407 155 I HN -0.104 nan 8.210 nan 0.000 0.509 156 P HA 0.175 nan 4.420 nan 0.000 0.267 156 P C -0.815 176.545 177.300 0.100 0.000 1.209 156 P CA 0.319 63.491 63.100 0.120 0.000 0.763 156 P CB 0.475 32.252 31.700 0.128 0.000 0.816 157 M N 2.005 121.646 119.600 0.068 0.000 2.593 157 M HA 0.380 4.861 4.480 0.000 0.000 0.290 157 M C 1.329 177.657 176.300 0.048 0.000 1.244 157 M CA -0.795 54.540 55.300 0.058 0.000 0.857 157 M CB 2.699 35.331 32.600 0.054 0.000 1.738 157 M HN 0.159 nan 8.290 nan 0.000 0.461 158 R N 0.301 120.825 120.500 0.040 0.000 2.091 158 R HA -0.049 4.291 4.340 0.000 0.000 0.238 158 R C -0.037 176.290 176.300 0.044 0.000 1.136 158 R CA 1.288 57.408 56.100 0.034 0.000 0.959 158 R CB -0.000 30.314 30.300 0.024 0.000 0.856 158 R HN 0.592 nan 8.270 nan 0.000 0.437 159 D N -2.472 117.961 120.400 0.055 0.000 2.710 159 D HA 0.223 4.863 4.640 0.000 0.000 0.276 159 D C -1.197 175.166 176.300 0.104 0.000 1.267 159 D CA -0.590 53.462 54.000 0.086 0.000 0.772 159 D CB 0.830 41.663 40.800 0.056 0.000 1.299 159 D HN -0.180 nan 8.370 nan 0.000 0.421 160 L N 0.866 122.200 121.223 0.185 0.000 2.472 160 L HA 0.433 4.773 4.340 0.000 0.000 0.260 160 L C 0.306 177.261 176.870 0.141 0.000 1.209 160 L CA -0.482 54.468 54.840 0.183 0.000 0.817 160 L CB 0.426 42.636 42.059 0.253 0.000 1.106 160 L HN 0.332 nan 8.230 nan 0.000 0.479 161 I N 1.329 121.955 120.570 0.094 0.000 2.354 161 I HA 0.489 4.659 4.170 0.000 0.000 0.292 161 I C -0.084 176.061 176.117 0.045 0.000 0.989 161 I CA -0.237 61.087 61.300 0.040 0.000 1.188 161 I CB 1.711 39.714 38.000 0.006 0.000 1.342 161 I HN 0.594 nan 8.210 nan 0.000 0.457 162 A N 4.604 127.438 122.820 0.023 0.000 2.365 162 A HA 0.940 5.260 4.320 0.000 0.000 0.318 162 A C -0.326 177.241 177.584 -0.030 0.000 1.091 162 A CA -0.520 51.529 52.037 0.021 0.000 0.763 162 A CB 1.668 20.726 19.000 0.096 0.000 1.248 162 A HN 0.815 nan 8.150 nan 0.000 0.442 163 G N -0.316 108.449 108.800 -0.058 0.000 2.660 163 G HA2 0.755 4.715 3.960 0.000 0.000 0.294 163 G HA3 0.755 4.715 3.960 0.000 0.000 0.294 163 G C -1.116 173.748 174.900 -0.059 0.000 1.369 163 G CA -0.070 44.991 45.100 -0.065 0.000 0.912 163 G HN 1.815 nan 8.290 nan 0.000 0.479 164 V N -1.898 117.985 119.914 -0.051 0.000 3.012 164 V HA 0.877 4.997 4.120 0.000 0.000 0.307 164 V C 0.142 176.199 176.094 -0.063 0.000 1.166 164 V CA -1.129 61.147 62.300 -0.040 0.000 0.974 164 V CB 1.324 33.141 31.823 -0.010 0.000 1.040 164 V HN 1.657 nan 8.190 nan 0.000 0.428 165 A N 2.365 125.153 122.820 -0.054 0.000 2.347 165 A HA 0.709 5.029 4.320 0.000 0.000 0.287 165 A C -0.166 177.394 177.584 -0.040 0.000 1.199 165 A CA -0.296 51.702 52.037 -0.066 0.000 0.851 165 A CB 0.740 19.709 19.000 -0.053 0.000 1.118 165 A HN 1.497 nan 8.150 nan 0.000 0.525 166 V N 2.972 122.854 119.914 -0.053 0.000 2.837 166 V HA 0.894 5.014 4.120 0.000 0.000 0.310 166 V C 0.636 176.719 176.094 -0.018 0.000 1.059 166 V CA 0.804 63.090 62.300 -0.022 0.000 1.004 166 V CB 1.793 33.609 31.823 -0.011 0.000 1.045 166 V HN 1.367 nan 8.190 nan 0.000 0.465 167 G N 3.742 112.546 108.800 0.006 0.000 2.634 167 G HA2 0.499 4.459 3.960 0.000 0.000 0.309 167 G HA3 0.499 4.459 3.960 0.000 0.000 0.309 167 G C -1.727 173.191 174.900 0.031 0.000 1.299 167 G CA -0.715 44.394 45.100 0.016 0.000 0.798 167 G HN 0.739 nan 8.290 nan 0.000 0.490 168 K N -0.396 120.026 120.400 0.037 0.000 2.471 168 K HA 0.675 4.995 4.320 0.000 0.000 0.252 168 K C 0.426 177.055 176.600 0.048 0.000 0.938 168 K CA -0.241 56.071 56.287 0.043 0.000 0.796 168 K CB 1.851 34.379 32.500 0.047 0.000 1.161 168 K HN 0.609 nan 8.250 nan 0.000 0.425 169 A N 3.086 125.934 122.820 0.047 0.000 2.453 169 A HA 0.190 4.510 4.320 0.000 0.000 0.225 169 A C -0.091 177.524 177.584 0.051 0.000 2.127 169 A CA 0.438 52.508 52.037 0.054 0.000 0.864 169 A CB -0.008 19.021 19.000 0.048 0.000 1.440 169 A HN 0.704 nan 8.150 nan 0.000 0.566 170 D N -0.645 119.778 120.400 0.038 0.000 2.930 170 D HA 0.437 5.077 4.640 0.000 0.000 0.304 170 D C 0.682 176.999 176.300 0.028 0.000 1.298 170 D CA 0.802 54.821 54.000 0.031 0.000 0.949 170 D CB 0.167 40.979 40.800 0.020 0.000 1.013 170 D HN 0.748 nan 8.370 nan 0.000 0.510 171 G N -0.270 108.550 108.800 0.033 0.000 2.179 171 G HA2 -0.279 3.682 3.960 0.000 0.000 0.260 171 G HA3 -0.279 3.682 3.960 0.000 0.000 0.260 171 G C 0.384 175.303 174.900 0.032 0.000 0.977 171 G CA 0.181 45.300 45.100 0.032 0.000 0.641 171 G HN 0.390 nan 8.290 nan 0.000 0.533 172 V N 1.703 121.636 119.914 0.032 0.000 2.398 172 V HA 0.545 4.665 4.120 0.000 0.000 0.286 172 V C 0.829 176.943 176.094 0.033 0.000 1.026 172 V CA -0.782 61.536 62.300 0.030 0.000 0.868 172 V CB 1.728 33.566 31.823 0.026 0.000 0.982 172 V HN 0.300 nan 8.190 nan 0.000 0.443 173 I N 6.514 127.104 120.570 0.033 0.000 2.452 173 I HA 0.324 4.494 4.170 0.000 0.000 0.287 173 I C 0.059 176.194 176.117 0.030 0.000 1.079 173 I CA 0.365 61.685 61.300 0.034 0.000 1.387 173 I CB 0.403 38.424 38.000 0.035 0.000 1.404 173 I HN 0.589 nan 8.210 nan 0.000 0.522 174 I N 4.672 125.261 120.570 0.031 0.000 2.892 174 I HA 0.622 4.792 4.170 0.000 0.000 0.306 174 I C -1.249 174.885 176.117 0.028 0.000 1.078 174 I CA -1.184 60.134 61.300 0.030 0.000 1.032 174 I CB 2.119 40.139 38.000 0.033 0.000 1.229 174 I HN 0.319 nan 8.210 nan 0.000 0.435 175 L N 3.941 125.182 121.223 0.030 0.000 2.313 175 L HA 0.573 4.913 4.340 0.000 0.000 0.283 175 L C -0.820 176.071 176.870 0.035 0.000 1.013 175 L CA 0.357 55.215 54.840 0.030 0.000 0.816 175 L CB 1.051 43.130 42.059 0.034 0.000 1.236 175 L HN 0.837 nan 8.230 nan 0.000 0.419 176 D N 3.749 124.165 120.400 0.027 0.000 4.465 176 D HA -0.167 4.473 4.640 0.000 0.000 0.244 176 D C -1.406 174.917 176.300 0.037 0.000 1.062 176 D CA 0.688 54.708 54.000 0.033 0.000 1.227 176 D CB -0.325 40.507 40.800 0.053 0.000 0.829 176 D HN 0.537 nan 8.370 nan 0.000 0.402 177 L N 2.857 124.096 121.223 0.027 0.000 2.375 177 L HA 0.370 4.710 4.340 0.000 0.000 0.271 177 L C 1.511 178.405 176.870 0.039 0.000 1.107 177 L CA -0.711 54.148 54.840 0.032 0.000 0.806 177 L CB 0.711 42.783 42.059 0.022 0.000 1.146 177 L HN 0.362 nan 8.230 nan 0.000 0.447 178 N N 1.013 119.742 118.700 0.048 0.000 2.340 178 N HA -0.073 4.667 4.740 0.000 0.000 0.236 178 N C 0.982 176.522 175.510 0.050 0.000 1.296 178 N CA -0.142 52.941 53.050 0.054 0.000 0.896 178 N CB 0.967 39.494 38.487 0.067 0.000 1.127 178 N HN 0.632 nan 8.380 nan 0.000 0.442 179 E N 0.354 120.584 120.200 0.049 0.000 2.070 179 E HA -0.268 4.082 4.350 0.000 0.000 0.197 179 E C 1.080 177.717 176.600 0.062 0.000 1.004 179 E CA 1.738 58.162 56.400 0.039 0.000 0.805 179 E CB 0.049 29.771 29.700 0.038 0.000 0.744 179 E HN 0.621 nan 8.360 nan 0.000 0.451 180 T N 0.702 115.324 114.554 0.113 0.000 2.635 180 T HA -0.204 4.147 4.350 0.000 0.000 0.267 180 T C 1.638 176.481 174.700 0.239 0.000 1.040 180 T CA 1.800 64.031 62.100 0.218 0.000 1.156 180 T CB -0.320 68.661 68.868 0.189 0.000 0.863 180 T HN 0.300 nan 8.240 nan 0.000 0.430 181 E N 0.481 120.767 120.200 0.144 0.000 2.106 181 E HA -0.136 4.214 4.350 0.000 0.000 0.192 181 E C 2.171 178.822 176.600 0.086 0.000 0.984 181 E CA 0.870 57.344 56.400 0.122 0.000 0.806 181 E CB -0.096 29.652 29.700 0.080 0.000 0.750 181 E HN 0.341 nan 8.360 nan 0.000 0.458 182 D N 0.667 121.092 120.400 0.042 0.000 2.078 182 D HA -0.173 4.467 4.640 0.000 0.000 0.193 182 D C 1.972 178.238 176.300 -0.058 0.000 0.990 182 D CA 1.287 55.283 54.000 -0.006 0.000 0.827 182 D CB -0.010 40.778 40.800 -0.019 0.000 0.975 182 D HN 0.117 nan 8.370 nan 0.000 0.451 183 M N -1.338 118.186 119.600 -0.127 0.000 2.073 183 M HA -0.182 4.298 4.480 0.000 0.000 0.258 183 M C 1.976 178.029 176.300 -0.412 0.000 1.070 183 M CA 1.700 56.774 55.300 -0.376 0.000 1.103 183 M CB -0.481 31.735 32.600 -0.640 0.000 1.321 183 M HN 0.163 nan 8.290 nan 0.000 0.405 184 W N -0.114 121.189 121.300 0.005 0.000 3.177 184 W HA 0.312 4.972 4.660 0.000 0.000 0.309 184 W C 1.327 177.849 176.519 0.005 0.000 1.224 184 W CA -0.453 56.895 57.345 0.005 0.000 1.718 184 W CB -0.257 29.207 29.460 0.006 0.000 1.078 184 W HN 0.086 nan 8.180 nan 0.000 0.618 185 G N 0.737 109.643 108.800 0.176 0.000 2.606 185 G HA2 0.099 4.059 3.960 0.000 0.000 0.252 185 G HA3 0.099 4.059 3.960 0.000 0.000 0.252 185 G C 0.274 175.221 174.900 0.078 0.000 1.206 185 G CA -0.259 44.910 45.100 0.115 0.000 0.861 185 G HN 0.102 nan 8.290 nan 0.000 0.561 186 E N -0.334 119.905 120.200 0.065 0.000 2.216 186 E HA 0.317 4.668 4.350 0.000 0.000 0.192 186 E C 1.063 177.682 176.600 0.033 0.000 0.988 186 E CA 1.099 57.528 56.400 0.049 0.000 0.834 186 E CB 0.352 30.081 29.700 0.048 0.000 0.772 186 E HN 0.592 nan 8.360 nan 0.000 0.479 187 A N 0.290 123.128 122.820 0.031 0.000 2.572 187 A HA 0.587 4.907 4.320 0.000 0.000 0.295 187 A C -1.734 175.855 177.584 0.009 0.000 1.072 187 A CA -0.735 51.314 52.037 0.020 0.000 0.691 187 A CB 1.662 20.682 19.000 0.034 0.000 1.291 187 A HN -0.045 nan 8.150 nan 0.000 0.404 188 D N 1.145 121.539 120.400 -0.010 0.000 2.602 188 D HA 0.437 5.078 4.640 0.000 0.000 0.245 188 D C -1.195 175.070 176.300 -0.057 0.000 1.325 188 D CA 0.044 54.027 54.000 -0.029 0.000 0.952 188 D CB 1.079 41.858 40.800 -0.035 0.000 1.317 188 D HN 0.493 nan 8.370 nan 0.000 0.577 189 M N 5.706 125.255 119.600 -0.084 0.000 1.998 189 M HA 0.374 4.854 4.480 0.000 0.000 0.289 189 M C -2.752 173.405 176.300 -0.238 0.000 0.886 189 M CA -1.768 53.432 55.300 -0.167 0.000 0.853 189 M CB 1.806 34.319 32.600 -0.145 0.000 1.462 189 M HN 0.045 nan 8.290 nan 0.000 0.375 190 P HA 0.257 nan 4.420 nan 0.000 0.271 190 P C -1.112 175.980 177.300 -0.347 0.000 1.226 190 P CA 0.281 63.248 63.100 -0.221 0.000 0.765 190 P CB 0.684 32.286 31.700 -0.164 0.000 0.835 191 I N 2.394 122.795 120.570 -0.282 0.000 2.533 191 I HA 0.627 4.797 4.170 0.000 0.000 0.290 191 I C -0.294 175.767 176.117 -0.092 0.000 1.056 191 I CA -0.878 60.259 61.300 -0.271 0.000 1.057 191 I CB 2.326 40.172 38.000 -0.257 0.000 1.240 191 I HN 0.296 nan 8.210 nan 0.000 0.423 192 A N 7.680 130.483 122.820 -0.029 0.000 2.393 192 A HA 0.971 5.291 4.320 0.000 0.000 0.306 192 A C -0.745 176.855 177.584 0.026 0.000 1.050 192 A CA -0.590 51.439 52.037 -0.013 0.000 0.724 192 A CB 1.631 20.610 19.000 -0.036 0.000 1.248 192 A HN 0.707 nan 8.150 nan 0.000 0.424 193 M N 1.614 121.213 119.600 -0.002 0.000 2.658 193 M HA 0.526 5.006 4.480 0.000 0.000 0.295 193 M C -0.765 175.496 176.300 -0.065 0.000 1.248 193 M CA -0.492 54.799 55.300 -0.015 0.000 0.843 193 M CB 2.098 34.680 32.600 -0.031 0.000 1.749 193 M HN 0.581 nan 8.290 nan 0.000 0.464 194 M N 1.936 121.492 119.600 -0.072 0.000 2.435 194 M HA 0.236 4.716 4.480 0.000 0.000 0.344 194 M C -1.960 174.208 176.300 -0.220 0.000 1.329 194 M CA -1.586 53.645 55.300 -0.114 0.000 1.320 194 M CB 0.373 32.944 32.600 -0.047 0.000 1.309 194 M HN 0.283 nan 8.290 nan 0.000 0.451 195 P HA -0.098 nan 4.420 nan 0.000 0.216 195 P C 1.149 178.213 177.300 -0.394 0.000 1.150 195 P CA 1.266 64.047 63.100 -0.532 0.000 0.837 195 P CB 0.280 31.341 31.700 -1.066 0.000 0.786 196 S N -0.952 114.522 115.700 -0.376 0.000 2.402 196 S HA -0.023 4.447 4.470 0.000 0.000 0.229 196 S C 1.599 176.157 174.600 -0.069 0.000 1.021 196 S CA 0.967 59.100 58.200 -0.113 0.000 0.974 196 S CB -0.815 62.405 63.200 0.034 0.000 0.800 196 S HN 0.132 nan 8.310 nan 0.000 0.484 197 L N 0.759 121.935 121.223 -0.079 0.000 2.567 197 L HA 0.223 4.564 4.340 0.000 0.000 0.225 197 L C -0.002 176.837 176.870 -0.051 0.000 1.119 197 L CA 0.016 54.829 54.840 -0.046 0.000 0.871 197 L CB -0.574 41.468 42.059 -0.029 0.000 1.036 197 L HN 0.270 nan 8.230 nan 0.000 0.459 198 N N 0.415 119.069 118.700 -0.078 0.000 2.727 198 N HA -0.185 4.556 4.740 0.000 0.000 0.249 198 N C -0.435 175.057 175.510 -0.030 0.000 1.048 198 N CA 0.219 53.229 53.050 -0.066 0.000 0.714 198 N CB -0.570 37.879 38.487 -0.063 0.000 0.959 198 N HN 0.305 nan 8.380 nan 0.000 0.544 199 Q N 0.584 120.369 119.800 -0.025 0.000 2.333 199 Q HA 0.391 4.731 4.340 0.000 0.000 0.265 199 Q C -0.357 175.661 176.000 0.030 0.000 0.989 199 Q CA -0.537 55.270 55.803 0.006 0.000 0.842 199 Q CB 2.119 30.856 28.738 -0.002 0.000 1.262 199 Q HN 0.087 nan 8.270 nan 0.000 0.451 200 V N 2.543 122.503 119.914 0.076 0.000 2.530 200 V HA 0.116 4.236 4.120 0.000 0.000 0.282 200 V C 1.133 177.281 176.094 0.091 0.000 1.048 200 V CA 0.346 62.723 62.300 0.129 0.000 0.997 200 V CB 1.282 33.247 31.823 0.237 0.000 0.987 200 V HN 0.845 nan 8.190 nan 0.000 0.477 201 T N 4.258 118.859 114.554 0.078 0.000 3.038 201 T HA 0.310 4.660 4.350 0.000 0.000 0.244 201 T C 0.165 174.895 174.700 0.051 0.000 1.016 201 T CA 0.329 62.458 62.100 0.047 0.000 1.098 201 T CB 0.112 68.993 68.868 0.021 0.000 0.954 201 T HN 0.398 nan 8.240 nan 0.000 0.469 202 L N 0.985 122.245 121.223 0.061 0.000 2.408 202 L HA 0.687 5.027 4.340 0.000 0.000 0.268 202 L C -2.033 174.901 176.870 0.106 0.000 0.986 202 L CA -1.041 53.829 54.840 0.050 0.000 0.820 202 L CB 2.162 44.210 42.059 -0.018 0.000 1.303 202 L HN 0.159 nan 8.230 nan 0.000 0.411 203 F N 3.931 123.858 119.950 -0.039 0.000 2.730 203 F HA 0.473 5.000 4.527 0.000 0.000 0.335 203 F C -0.918 174.848 175.800 -0.056 0.000 1.212 203 F CA -0.142 57.828 58.000 -0.050 0.000 1.016 203 F CB 1.504 40.471 39.000 -0.056 0.000 1.290 203 F HN 0.479 nan 8.300 nan 0.000 0.495 204 Q N 4.721 124.451 119.800 -0.117 0.000 2.421 204 Q HA 0.688 5.029 4.340 0.000 0.000 0.280 204 Q C -2.004 173.935 176.000 -0.100 0.000 1.085 204 Q CA -1.311 54.476 55.803 -0.027 0.000 0.807 204 Q CB 3.541 32.241 28.738 -0.063 0.000 1.405 204 Q HN 0.609 nan 8.270 nan 0.000 0.419 205 L N 2.073 123.293 121.223 -0.005 0.000 2.439 205 L HA 0.507 4.847 4.340 0.000 0.000 0.270 205 L C -1.825 175.034 176.870 -0.018 0.000 0.972 205 L CA -0.198 54.632 54.840 -0.016 0.000 0.836 205 L CB 1.724 43.810 42.059 0.045 0.000 1.255 205 L HN 0.743 nan 8.230 nan 0.000 0.404 206 N N 3.730 122.412 118.700 -0.031 0.000 2.362 206 N HA 0.939 5.679 4.740 0.000 0.000 0.298 206 N C 0.120 175.619 175.510 -0.018 0.000 1.048 206 N CA 0.030 53.063 53.050 -0.027 0.000 0.858 206 N CB 2.140 40.605 38.487 -0.037 0.000 1.218 206 N HN 1.032 nan 8.380 nan 0.000 0.488 207 G N 0.051 108.842 108.800 -0.014 0.000 2.358 207 G HA2 0.135 4.095 3.960 0.000 0.000 0.198 207 G HA3 0.135 4.095 3.960 0.000 0.000 0.198 207 G C -1.249 173.652 174.900 0.002 0.000 1.220 207 G CA -0.316 44.782 45.100 -0.004 0.000 1.187 207 G HN 0.928 nan 8.290 nan 0.000 0.544 208 S N -0.485 115.223 115.700 0.014 0.000 2.566 208 S HA 0.785 5.255 4.470 0.000 0.000 0.273 208 S C -0.641 173.978 174.600 0.032 0.000 1.157 208 S CA -0.256 57.953 58.200 0.016 0.000 0.938 208 S CB 0.924 64.132 63.200 0.014 0.000 1.087 208 S HN 0.769 nan 8.310 nan 0.000 0.474 209 M N 2.641 122.262 119.600 0.035 0.000 2.471 209 M HA 0.292 4.772 4.480 0.000 0.000 0.284 209 M C -0.405 175.928 176.300 0.056 0.000 1.203 209 M CA -0.674 54.664 55.300 0.064 0.000 0.915 209 M CB 2.496 35.164 32.600 0.113 0.000 1.734 209 M HN 0.746 nan 8.290 nan 0.000 0.485 210 T N -1.569 113.026 114.554 0.070 0.000 2.899 210 T HA 0.338 4.688 4.350 0.000 0.000 0.295 210 T C -2.218 172.551 174.700 0.115 0.000 1.033 210 T CA -1.352 60.787 62.100 0.066 0.000 1.084 210 T CB 0.697 69.600 68.868 0.059 0.000 0.979 210 T HN 0.338 nan 8.240 nan 0.000 0.532 211 P HA -0.123 nan 4.420 nan 0.000 0.216 211 P C 1.099 178.551 177.300 0.253 0.000 1.154 211 P CA 1.107 64.314 63.100 0.177 0.000 0.865 211 P CB 0.016 31.778 31.700 0.104 0.000 0.789 212 D N -0.554 119.937 120.400 0.153 0.000 2.092 212 D HA -0.164 4.476 4.640 0.000 0.000 0.193 212 D C 1.932 178.306 176.300 0.123 0.000 0.994 212 D CA 1.186 55.259 54.000 0.120 0.000 0.828 212 D CB -0.604 40.243 40.800 0.078 0.000 0.963 212 D HN 0.303 nan 8.370 nan 0.000 0.450 213 E N -0.346 119.928 120.200 0.125 0.000 2.085 213 E HA -0.193 4.157 4.350 0.000 0.000 0.194 213 E C 1.975 178.668 176.600 0.156 0.000 0.994 213 E CA 0.632 57.102 56.400 0.116 0.000 0.801 213 E CB -0.264 29.499 29.700 0.104 0.000 0.743 213 E HN 0.275 nan 8.360 nan 0.000 0.453 214 F N 1.746 121.735 119.950 0.064 0.000 2.095 214 F HA -0.206 4.322 4.527 0.000 0.000 0.298 214 F C 2.239 178.127 175.800 0.146 0.000 1.104 214 F CA 1.663 59.711 58.000 0.081 0.000 1.232 214 F CB -0.114 38.919 39.000 0.055 0.000 0.987 214 F HN -0.228 nan 8.300 nan 0.000 0.475 215 R N -0.108 120.343 120.500 -0.082 0.000 2.092 215 R HA -0.149 4.191 4.340 0.000 0.000 0.231 215 R C 2.381 178.655 176.300 -0.043 0.000 1.119 215 R CA 1.844 57.863 56.100 -0.136 0.000 0.970 215 R CB -0.361 29.954 30.300 0.025 0.000 0.864 215 R HN 0.480 nan 8.270 nan 0.000 0.440 216 Q N -0.481 119.321 119.800 0.004 0.000 2.050 216 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 216 Q C 2.190 178.201 176.000 0.018 0.000 0.980 216 Q CA 1.629 57.440 55.803 0.012 0.000 0.840 216 Q CB -0.138 28.617 28.738 0.028 0.000 0.898 216 Q HN 0.360 nan 8.270 nan 0.000 0.424 217 A N 0.750 123.588 122.820 0.029 0.000 1.908 217 A HA -0.215 4.105 4.320 0.000 0.000 0.218 217 A C 1.890 179.522 177.584 0.080 0.000 1.181 217 A CA 1.209 53.271 52.037 0.041 0.000 0.627 217 A CB -0.830 18.197 19.000 0.045 0.000 0.818 217 A HN 0.421 nan 8.150 nan 0.000 0.445 218 F N 1.524 121.368 119.950 -0.176 0.000 2.091 218 F HA -0.187 4.340 4.527 0.000 0.000 0.299 218 F C 1.805 177.542 175.800 -0.106 0.000 1.103 218 F CA 1.849 59.745 58.000 -0.173 0.000 1.228 218 F CB -0.747 38.036 39.000 -0.361 0.000 0.984 218 F HN 0.288 nan 8.300 nan 0.000 0.477 219 D N 0.047 120.425 120.400 -0.037 0.000 2.123 219 D HA -0.181 4.459 4.640 0.000 0.000 0.196 219 D C 2.338 178.604 176.300 -0.056 0.000 0.992 219 D CA 1.119 55.050 54.000 -0.115 0.000 0.833 219 D CB -0.602 40.148 40.800 -0.083 0.000 0.954 219 D HN 0.297 nan 8.370 nan 0.000 0.455 220 L N 0.698 121.917 121.223 -0.007 0.000 2.093 220 L HA 0.007 4.347 4.340 0.000 0.000 0.208 220 L C 2.116 178.992 176.870 0.010 0.000 1.085 220 L CA 1.365 56.207 54.840 0.004 0.000 0.755 220 L CB -0.631 41.437 42.059 0.016 0.000 0.904 220 L HN -0.046 nan 8.230 nan 0.000 0.435 221 A N -1.160 121.680 122.820 0.032 0.000 1.940 221 A HA -0.160 4.160 4.320 0.000 0.000 0.219 221 A C 2.249 179.841 177.584 0.013 0.000 1.176 221 A CA 1.988 54.047 52.037 0.037 0.000 0.631 221 A CB -1.050 18.003 19.000 0.088 0.000 0.814 221 A HN 0.287 nan 8.150 nan 0.000 0.446 222 V N 0.434 120.336 119.914 -0.019 0.000 2.295 222 V HA -0.293 3.827 4.120 0.000 0.000 0.246 222 V C 2.444 178.513 176.094 -0.042 0.000 1.049 222 V CA 2.357 64.621 62.300 -0.061 0.000 1.024 222 V CB -0.716 31.022 31.823 -0.141 0.000 0.648 222 V HN 0.572 nan 8.190 nan 0.000 0.447 223 K N 0.405 120.786 120.400 -0.032 0.000 2.057 223 K HA -0.104 4.216 4.320 0.000 0.000 0.207 223 K C 2.311 178.909 176.600 -0.003 0.000 1.049 223 K CA 1.528 57.805 56.287 -0.015 0.000 0.931 223 K CB -0.714 31.781 32.500 -0.008 0.000 0.714 223 K HN 0.542 nan 8.250 nan 0.000 0.440 224 G N 1.937 110.739 108.800 0.003 0.000 2.421 224 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 224 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 224 G C 1.573 176.473 174.900 0.000 0.000 1.171 224 G CA 0.705 45.810 45.100 0.008 0.000 0.775 224 G HN 0.129 nan 8.290 nan 0.000 0.543 225 I N 1.076 121.645 120.570 -0.002 0.000 2.208 225 I HA -0.211 3.959 4.170 0.000 0.000 0.245 225 I C 2.495 178.624 176.117 0.020 0.000 1.097 225 I CA 0.952 62.252 61.300 -0.001 0.000 1.363 225 I CB -0.152 37.835 38.000 -0.021 0.000 1.051 225 I HN 0.084 nan 8.210 nan 0.000 0.413 226 N N 0.667 119.372 118.700 0.008 0.000 2.223 226 N HA -0.109 4.631 4.740 0.000 0.000 0.185 226 N C 1.866 177.413 175.510 0.063 0.000 1.016 226 N CA 1.333 54.411 53.050 0.047 0.000 0.863 226 N CB -0.205 38.292 38.487 0.017 0.000 0.983 226 N HN 0.381 nan 8.380 nan 0.000 0.429 227 I N 0.721 121.290 120.570 -0.001 0.000 2.202 227 I HA -0.178 3.993 4.170 0.000 0.000 0.242 227 I C 1.955 177.992 176.117 -0.133 0.000 1.091 227 I CA 0.772 62.025 61.300 -0.080 0.000 1.368 227 I CB -0.162 37.769 38.000 -0.115 0.000 1.058 227 I HN -0.004 nan 8.210 nan 0.000 0.410 228 I N -0.220 120.304 120.570 -0.076 0.000 2.208 228 I HA -0.348 3.822 4.170 0.000 0.000 0.245 228 I C 2.605 178.758 176.117 0.060 0.000 1.097 228 I CA 1.492 62.774 61.300 -0.030 0.000 1.363 228 I CB -0.490 37.545 38.000 0.058 0.000 1.051 228 I HN 0.213 nan 8.210 nan 0.000 0.413 229 Y N 2.347 122.621 120.300 -0.043 0.000 2.128 229 Y HA -0.308 4.242 4.550 0.000 0.000 0.284 229 Y C 2.432 178.311 175.900 -0.034 0.000 1.154 229 Y CA 1.655 59.742 58.100 -0.023 0.000 1.149 229 Y CB -0.542 37.905 38.460 -0.022 0.000 0.976 229 Y HN 0.224 nan 8.280 nan 0.000 0.505 230 N N 0.280 118.928 118.700 -0.086 0.000 2.166 230 N HA -0.181 4.559 4.740 0.000 0.000 0.186 230 N C 1.987 177.394 175.510 -0.170 0.000 1.019 230 N CA 1.677 54.623 53.050 -0.172 0.000 0.856 230 N CB -0.535 37.899 38.487 -0.088 0.000 0.993 230 N HN 0.414 nan 8.380 nan 0.000 0.426 231 L N 1.381 122.511 121.223 -0.155 0.000 2.056 231 L HA -0.115 4.225 4.340 0.000 0.000 0.207 231 L C 2.231 179.026 176.870 -0.126 0.000 1.078 231 L CA 1.083 55.830 54.840 -0.156 0.000 0.749 231 L CB -0.382 41.546 42.059 -0.218 0.000 0.901 231 L HN 0.162 nan 8.230 nan 0.000 0.433 232 E N -0.104 120.043 120.200 -0.088 0.000 2.038 232 E HA -0.229 4.121 4.350 0.000 0.000 0.195 232 E C 2.367 178.898 176.600 -0.115 0.000 1.000 232 E CA 0.948 57.320 56.400 -0.047 0.000 0.803 232 E CB -0.113 29.611 29.700 0.039 0.000 0.750 232 E HN 0.330 nan 8.360 nan 0.000 0.448 233 R N 0.635 120.998 120.500 -0.228 0.000 2.103 233 R HA -0.199 4.141 4.340 0.000 0.000 0.242 233 R C 2.294 178.515 176.300 -0.131 0.000 1.142 233 R CA 1.454 57.419 56.100 -0.226 0.000 0.960 233 R CB -0.220 29.880 30.300 -0.334 0.000 0.858 233 R HN 0.105 nan 8.270 nan 0.000 0.439 234 E N 0.380 120.510 120.200 -0.116 0.000 2.107 234 E HA -0.057 4.293 4.350 0.000 0.000 0.191 234 E C 1.690 178.256 176.600 -0.057 0.000 0.982 234 E CA 1.372 57.727 56.400 -0.074 0.000 0.809 234 E CB -0.152 29.509 29.700 -0.066 0.000 0.756 234 E HN 0.304 nan 8.360 nan 0.000 0.459 235 A N 0.217 122.994 122.820 -0.072 0.000 1.978 235 A HA -0.139 4.181 4.320 0.000 0.000 0.220 235 A C 2.063 179.630 177.584 -0.029 0.000 1.170 235 A CA 1.237 53.238 52.037 -0.059 0.000 0.636 235 A CB -0.583 18.366 19.000 -0.085 0.000 0.810 235 A HN 0.338 nan 8.150 nan 0.000 0.448 236 L N -0.644 120.558 121.223 -0.035 0.000 2.093 236 L HA -0.090 4.250 4.340 0.000 0.000 0.208 236 L C 2.276 179.138 176.870 -0.014 0.000 1.085 236 L CA 2.013 56.840 54.840 -0.022 0.000 0.755 236 L CB -0.414 41.625 42.059 -0.033 0.000 0.904 236 L HN 0.340 nan 8.230 nan 0.000 0.435 237 K N -1.467 118.922 120.400 -0.019 0.000 2.098 237 K HA 0.018 4.338 4.320 0.000 0.000 0.203 237 K C 1.939 178.542 176.600 0.004 0.000 1.051 237 K CA 1.293 57.575 56.287 -0.009 0.000 0.957 237 K CB -0.053 32.438 32.500 -0.015 0.000 0.738 237 K HN 0.363 nan 8.250 nan 0.000 0.447 238 S N -0.226 115.481 115.700 0.011 0.000 2.524 238 S HA 0.187 4.657 4.470 0.000 0.000 0.215 238 S C 0.557 175.193 174.600 0.060 0.000 0.986 238 S CA -0.028 58.192 58.200 0.034 0.000 0.911 238 S CB 0.370 63.596 63.200 0.043 0.000 0.805 238 S HN 0.100 nan 8.310 nan 0.000 0.501 239 K N -1.081 119.347 120.400 0.048 0.000 3.572 239 K HA -0.201 4.119 4.320 0.000 0.000 0.306 239 K C -0.652 176.030 176.600 0.137 0.000 1.286 239 K CA 1.661 57.988 56.287 0.068 0.000 1.010 239 K CB -1.922 30.615 32.500 0.062 0.000 1.268 239 K HN 0.743 nan 8.250 nan 0.000 0.438 240 Y N -1.158 119.125 120.300 -0.029 0.000 2.399 240 Y HA 0.530 5.080 4.550 0.000 0.000 0.327 240 Y C -1.506 174.372 175.900 -0.036 0.000 1.111 240 Y CA -0.951 57.128 58.100 -0.034 0.000 1.047 240 Y CB 1.783 40.229 38.460 -0.024 0.000 1.259 240 Y HN -0.232 nan 8.280 nan 0.000 0.434 241 V N 5.856 125.434 119.914 -0.560 0.000 2.668 241 V HA 0.418 4.538 4.120 0.000 0.000 0.304 241 V C -1.101 174.711 176.094 -0.470 0.000 1.071 241 V CA -0.811 61.275 62.300 -0.357 0.000 0.894 241 V CB 2.097 33.790 31.823 -0.218 0.000 1.008 241 V HN 0.768 nan 8.190 nan 0.000 0.425 242 E N 3.563 123.625 120.200 -0.230 0.000 2.199 242 E HA 0.600 4.950 4.350 0.000 0.000 0.269 242 E C -1.695 174.935 176.600 0.051 0.000 0.899 242 E CA -0.599 55.731 56.400 -0.116 0.000 0.772 242 E CB 2.861 32.539 29.700 -0.036 0.000 1.155 242 E HN 0.522 nan 8.360 nan 0.000 0.408 243 F N 1.929 121.814 119.950 -0.108 0.000 2.612 243 F HA 0.437 4.964 4.527 0.000 0.000 0.332 243 F C -0.328 175.448 175.800 -0.041 0.000 1.167 243 F CA -0.584 57.377 58.000 -0.065 0.000 0.970 243 F CB 0.511 39.470 39.000 -0.068 0.000 1.234 243 F HN 0.378 nan 8.300 nan 0.000 0.453 244 K N 4.330 124.401 120.400 -0.548 0.000 2.258 244 K HA 0.316 4.636 4.320 0.000 0.000 0.264 244 K C 0.030 176.161 176.600 -0.782 0.000 1.007 244 K CA -0.345 55.660 56.287 -0.470 0.000 0.941 244 K CB 0.086 32.407 32.500 -0.299 0.000 0.966 244 K HN 0.801 nan 8.250 nan 0.000 0.480 245 E N 1.333 121.318 120.200 -0.359 0.000 2.502 245 E HA 0.128 4.478 4.350 0.000 0.000 0.261 245 E C 0.064 176.526 176.600 -0.230 0.000 0.974 245 E CA 0.599 56.877 56.400 -0.205 0.000 0.936 245 E CB 0.178 29.845 29.700 -0.055 0.000 0.926 245 E HN 0.726 nan 8.360 nan 0.000 0.459 246 E N 0.603 120.760 120.200 -0.071 0.000 2.429 246 E HA 0.454 4.804 4.350 0.000 0.000 0.280 246 E C -0.578 176.086 176.600 0.107 0.000 1.068 246 E CA -1.172 55.230 56.400 0.004 0.000 0.837 246 E CB 0.573 30.249 29.700 -0.040 0.000 1.357 246 E HN 0.415 nan 8.360 nan 0.000 0.455 247 G N 0.664 109.508 108.800 0.072 0.000 2.544 247 G HA2 0.352 4.312 3.960 0.000 0.000 0.242 247 G HA3 0.352 4.312 3.960 0.000 0.000 0.242 247 G C 0.161 175.113 174.900 0.087 0.000 1.247 247 G CA -0.429 44.714 45.100 0.070 0.000 0.840 247 G HN 0.282 nan 8.290 nan 0.000 0.578 248 V N 0.000 119.955 119.914 0.069 0.000 2.409 248 V HA 0.000 4.120 4.120 0.000 0.000 0.244 248 V CA 0.000 62.334 62.300 0.057 0.000 1.235 248 V CB 0.000 31.847 31.823 0.040 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556