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 3eu4_1_A DATA FIRST_RESID 37 DATA SEQUENCE NDAVSGQPSI KGQPVLGKDD APVTVVEFGD YKCPSCKVFN SDIFPKIQKD DATA SEQUENCE FIDKGDVKFS FVNVMFHGKG SRLAALASEE VWKEDPDSFW DFHEKLFEKQ DATA SEQUENCE PDTEQEWVTP GLLGDLAKST TKIKPETLKE NLDKETFASQ VEKDSDLNQK DATA SEQUENCE MNIQATPTIY VNDKVIKNFA DYDEIKETIE KELKG 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 37 N HA 0.000 nan 4.740 nan 0.000 0.220 37 N C 0.000 175.503 175.510 -0.011 0.000 1.280 37 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 37 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 38 D N 0.105 120.497 120.400 -0.012 0.000 2.525 38 D HA 0.563 5.202 4.640 -0.002 0.000 0.249 38 D C 0.127 176.416 176.300 -0.017 0.000 1.072 38 D CA -0.658 53.333 54.000 -0.015 0.000 1.067 38 D CB 1.229 42.017 40.800 -0.020 0.000 1.282 38 D HN 0.432 nan 8.370 nan 0.000 0.587 39 A N 0.448 123.252 122.820 -0.027 0.000 2.531 39 A HA 0.287 4.606 4.320 -0.002 0.000 0.236 39 A C 0.569 178.155 177.584 0.002 0.000 1.062 39 A CA -0.333 51.690 52.037 -0.024 0.000 0.760 39 A CB -0.064 18.901 19.000 -0.059 0.000 0.995 39 A HN 0.360 nan 8.150 nan 0.000 0.501 40 V N 1.932 121.873 119.914 0.045 0.000 2.649 40 V HA 0.613 4.732 4.120 -0.002 0.000 0.292 40 V C 0.543 176.723 176.094 0.143 0.000 1.055 40 V CA -0.102 62.233 62.300 0.058 0.000 1.023 40 V CB 0.841 32.682 31.823 0.031 0.000 0.992 40 V HN 1.340 nan 8.190 nan 0.000 0.480 41 S N 3.108 118.864 115.700 0.094 0.000 2.584 41 S HA 0.842 5.311 4.470 -0.002 0.000 0.273 41 S C 0.292 174.974 174.600 0.137 0.000 1.311 41 S CA 0.204 58.481 58.200 0.129 0.000 1.034 41 S CB 0.674 63.904 63.200 0.051 0.000 0.939 41 S HN 2.759 nan 8.310 nan 0.000 0.513 42 G N 0.743 109.645 108.800 0.169 0.000 2.316 42 G HA2 0.238 4.197 3.960 -0.002 0.000 0.468 42 G HA3 0.238 4.197 3.960 -0.002 0.000 0.468 42 G C -1.305 173.643 174.900 0.081 0.000 1.523 42 G CA -0.951 44.206 45.100 0.094 0.000 0.972 42 G HN 0.955 nan 8.290 nan 0.000 0.667 43 Q N 1.562 121.379 119.800 0.029 0.000 2.307 43 Q HA 0.534 4.873 4.340 -0.002 0.000 0.261 43 Q C -1.617 174.334 176.000 -0.082 0.000 1.051 43 Q CA -1.237 54.562 55.803 -0.008 0.000 0.911 43 Q CB 0.743 29.484 28.738 0.004 0.000 1.227 43 Q HN 0.488 nan 8.270 nan 0.000 0.418 44 P HA 0.031 nan 4.420 nan 0.000 0.271 44 P C -0.800 176.434 177.300 -0.110 0.000 1.216 44 P CA -0.241 62.760 63.100 -0.165 0.000 0.771 44 P CB 1.297 32.868 31.700 -0.216 0.000 0.864 45 S N 1.944 117.595 115.700 -0.082 0.000 2.510 45 S HA 0.152 4.621 4.470 -0.002 0.000 0.279 45 S C 1.283 175.819 174.600 -0.106 0.000 1.284 45 S CA -0.709 57.448 58.200 -0.073 0.000 1.059 45 S CB -0.641 62.529 63.200 -0.049 0.000 0.901 45 S HN 0.440 nan 8.310 nan 0.000 0.491 46 I N 2.379 122.886 120.570 -0.105 0.000 3.875 46 I HA 0.382 4.550 4.170 -0.002 0.000 0.329 46 I C 0.715 176.773 176.117 -0.098 0.000 1.295 46 I CA -0.538 60.678 61.300 -0.139 0.000 1.129 46 I CB -0.117 37.797 38.000 -0.143 0.000 1.008 46 I HN 0.430 nan 8.210 nan 0.000 0.413 47 K N 2.758 123.123 120.400 -0.058 0.000 2.466 47 K HA 0.102 4.420 4.320 -0.002 0.000 0.278 47 K C 1.241 177.829 176.600 -0.021 0.000 1.048 47 K CA 1.246 57.519 56.287 -0.022 0.000 1.088 47 K CB 0.027 32.519 32.500 -0.013 0.000 0.884 47 K HN 0.604 nan 8.250 nan 0.000 0.478 48 G N 2.691 111.504 108.800 0.022 0.000 2.184 48 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.264 48 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.264 48 G C -0.169 174.722 174.900 -0.016 0.000 0.975 48 G CA 0.099 45.233 45.100 0.057 0.000 0.642 48 G HN 0.599 nan 8.290 nan 0.000 0.536 49 Q N 0.145 119.849 119.800 -0.159 0.000 2.215 49 Q HA 0.488 4.826 4.340 -0.002 0.000 0.256 49 Q C -2.501 172.982 176.000 -0.860 0.000 0.972 49 Q CA -2.059 53.496 55.803 -0.413 0.000 0.889 49 Q CB 1.144 29.675 28.738 -0.346 0.000 1.281 49 Q HN 0.162 nan 8.270 nan 0.000 0.456 50 P HA 0.016 nan 4.420 nan 0.000 0.265 50 P C -0.789 176.043 177.300 -0.780 0.000 1.193 50 P CA 0.066 61.852 63.100 -2.190 0.000 0.765 50 P CB 0.504 30.943 31.700 -2.102 0.000 0.823 51 V N 1.241 120.893 119.914 -0.436 0.000 2.962 51 V HA 0.770 4.889 4.120 -0.002 0.000 0.313 51 V C -1.028 175.340 176.094 0.456 0.000 1.099 51 V CA -1.138 61.256 62.300 0.157 0.000 0.971 51 V CB 2.179 34.070 31.823 0.113 0.000 1.028 51 V HN 0.311 nan 8.190 nan 0.000 0.430 52 L N 2.666 123.984 121.223 0.159 0.000 2.438 52 L HA 1.046 5.384 4.340 -0.002 0.000 0.270 52 L C -0.039 176.850 176.870 0.032 0.000 0.972 52 L CA 1.148 55.961 54.840 -0.045 0.000 0.831 52 L CB 1.341 42.945 42.059 -0.760 0.000 1.273 52 L HN 1.803 nan 8.230 nan 0.000 0.405 53 G N 2.765 111.606 108.800 0.067 0.000 2.371 53 G HA2 0.058 4.016 3.960 -0.002 0.000 0.663 53 G HA3 0.058 4.016 3.960 -0.002 0.000 0.663 53 G C -1.608 173.344 174.900 0.086 0.000 1.311 53 G CA -1.094 44.047 45.100 0.068 0.000 0.985 53 G HN 0.576 nan 8.290 nan 0.000 0.566 54 K N 0.706 121.150 120.400 0.073 0.000 2.382 54 K HA 0.208 4.527 4.320 -0.002 0.000 0.275 54 K C 1.016 177.659 176.600 0.072 0.000 1.009 54 K CA -0.237 56.092 56.287 0.069 0.000 0.970 54 K CB 0.779 33.313 32.500 0.057 0.000 0.934 54 K HN 0.556 nan 8.250 nan 0.000 0.479 55 D N 1.551 121.994 120.400 0.071 0.000 2.133 55 D HA -0.186 4.452 4.640 -0.002 0.000 0.195 55 D C 0.667 176.999 176.300 0.055 0.000 0.997 55 D CA 1.564 55.605 54.000 0.068 0.000 0.840 55 D CB 0.131 40.969 40.800 0.063 0.000 0.947 55 D HN 0.620 nan 8.370 nan 0.000 0.452 56 D N 0.067 120.497 120.400 0.049 0.000 2.491 56 D HA 0.212 4.851 4.640 -0.002 0.000 0.228 56 D C 0.031 176.356 176.300 0.042 0.000 1.183 56 D CA -0.372 53.653 54.000 0.041 0.000 0.827 56 D CB -0.461 40.361 40.800 0.036 0.000 0.989 56 D HN -0.052 nan 8.370 nan 0.000 0.494 57 A N 2.373 125.222 122.820 0.049 0.000 2.548 57 A HA 0.240 4.558 4.320 -0.002 0.000 0.247 57 A C -0.966 176.643 177.584 0.041 0.000 1.067 57 A CA -0.754 51.314 52.037 0.051 0.000 0.757 57 A CB 0.417 19.455 19.000 0.064 0.000 0.996 57 A HN 0.123 nan 8.150 nan 0.000 0.504 58 P HA 0.009 nan 4.420 nan 0.000 0.229 58 P C 0.012 177.322 177.300 0.017 0.000 1.160 58 P CA 0.786 63.901 63.100 0.025 0.000 0.777 58 P CB 0.050 31.764 31.700 0.022 0.000 0.814 59 V N 0.267 120.191 119.914 0.017 0.000 2.448 59 V HA 0.287 4.406 4.120 -0.002 0.000 0.295 59 V C -0.035 176.077 176.094 0.030 0.000 1.025 59 V CA -0.325 61.980 62.300 0.007 0.000 0.859 59 V CB 1.898 33.698 31.823 -0.038 0.000 0.988 59 V HN -0.123 nan 8.190 nan 0.000 0.431 60 T N 4.344 118.918 114.554 0.033 0.000 2.758 60 T HA 0.512 4.860 4.350 -0.002 0.000 0.285 60 T C -0.288 174.449 174.700 0.061 0.000 0.981 60 T CA -0.347 61.776 62.100 0.039 0.000 0.965 60 T CB 1.427 70.301 68.868 0.010 0.000 0.927 60 T HN 0.329 nan 8.240 nan 0.000 0.448 61 V N 4.642 124.617 119.914 0.102 0.000 2.370 61 V HA 0.400 4.519 4.120 -0.002 0.000 0.279 61 V C -0.091 175.980 176.094 -0.038 0.000 1.029 61 V CA -0.636 61.759 62.300 0.158 0.000 0.870 61 V CB 1.469 33.517 31.823 0.374 0.000 0.984 61 V HN 0.702 nan 8.190 nan 0.000 0.451 62 V N 4.705 124.598 119.914 -0.036 0.000 2.384 62 V HA 0.413 4.532 4.120 -0.002 0.000 0.287 62 V C 0.036 176.028 176.094 -0.170 0.000 1.020 62 V CA -0.671 61.475 62.300 -0.257 0.000 0.850 62 V CB 1.719 33.388 31.823 -0.258 0.000 0.987 62 V HN 0.933 nan 8.190 nan 0.000 0.436 63 E N 3.986 123.955 120.200 -0.384 0.000 2.146 63 E HA 0.415 4.764 4.350 -0.002 0.000 0.282 63 E C -1.439 174.829 176.600 -0.553 0.000 0.989 63 E CA -0.598 55.652 56.400 -0.250 0.000 0.799 63 E CB 0.831 30.519 29.700 -0.020 0.000 1.088 63 E HN 0.552 nan 8.360 nan 0.000 0.397 64 F N 3.444 123.209 119.950 -0.308 0.000 2.375 64 F HA 0.434 4.960 4.527 -0.003 0.000 0.362 64 F C 0.889 176.441 175.800 -0.413 0.000 1.129 64 F CA -0.088 57.673 58.000 -0.398 0.000 1.154 64 F CB 1.435 40.301 39.000 -0.224 0.000 1.205 64 F HN 0.475 nan 8.300 nan 0.000 0.513 65 G N 1.600 110.078 108.800 -0.538 0.000 3.015 65 G HA2 0.520 4.479 3.960 -0.002 0.000 0.281 65 G HA3 0.520 4.479 3.960 -0.002 0.000 0.281 65 G C -2.180 172.688 174.900 -0.054 0.000 1.386 65 G CA -0.539 44.443 45.100 -0.197 0.000 0.959 65 G HN 0.330 nan 8.290 nan 0.000 0.522 66 D N -1.603 118.924 120.400 0.211 0.000 2.890 66 D HA 0.225 4.863 4.640 -0.002 0.000 0.233 66 D C -0.167 176.290 176.300 0.262 0.000 1.306 66 D CA -0.680 53.437 54.000 0.195 0.000 0.929 66 D CB 1.436 42.366 40.800 0.216 0.000 1.512 66 D HN 0.217 nan 8.370 nan 0.000 0.568 67 Y N 2.148 122.550 120.300 0.169 0.000 2.465 67 Y HA -0.059 4.490 4.550 -0.002 0.000 0.289 67 Y C 1.840 177.816 175.900 0.125 0.000 1.150 67 Y CA 1.071 59.069 58.100 -0.170 0.000 1.293 67 Y CB 0.128 38.375 38.460 -0.355 0.000 0.977 67 Y HN 0.281 nan 8.280 nan 0.000 0.556 68 K N -1.112 119.442 120.400 0.257 0.000 2.358 68 K HA 0.136 4.455 4.320 -0.002 0.000 0.197 68 K C 0.023 176.545 176.600 -0.131 0.000 1.025 68 K CA -0.088 56.326 56.287 0.211 0.000 1.104 68 K CB 0.239 32.800 32.500 0.101 0.000 0.855 68 K HN 0.112 nan 8.250 nan 0.000 0.531 69 C N 3.623 122.909 119.300 -0.023 0.000 2.464 69 C HA 0.225 4.683 4.460 -0.002 0.000 0.370 69 C C -1.168 173.856 174.990 0.057 0.000 1.267 69 C CA -2.183 56.802 59.018 -0.055 0.000 1.781 69 C CB 0.348 28.158 27.740 0.117 0.000 2.431 69 C HN 0.297 nan 8.230 nan 0.000 0.556 70 P HA -0.054 nan 4.420 nan 0.000 0.223 70 P C 1.378 178.712 177.300 0.057 0.000 1.151 70 P CA 1.240 64.373 63.100 0.055 0.000 0.787 70 P CB 0.124 31.859 31.700 0.060 0.000 0.788 71 S N -0.878 114.833 115.700 0.018 0.000 2.414 71 S HA -0.064 4.404 4.470 -0.002 0.000 0.227 71 S C 1.960 176.428 174.600 -0.220 0.000 1.022 71 S CA 0.905 59.065 58.200 -0.066 0.000 0.958 71 S CB -0.921 62.117 63.200 -0.268 0.000 0.797 71 S HN 0.246 nan 8.310 nan 0.000 0.493 72 C N 1.635 120.814 119.300 -0.202 0.000 2.450 72 C HA 0.071 4.529 4.460 -0.002 0.000 0.279 72 C C 2.594 177.290 174.990 -0.491 0.000 1.335 72 C CA 0.334 59.174 59.018 -0.296 0.000 1.749 72 C CB -0.872 26.774 27.740 -0.155 0.000 1.963 72 C HN 0.606 nan 8.230 nan 0.000 0.501 73 K N 1.170 121.455 120.400 -0.192 0.000 2.057 73 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 73 K C 1.860 178.431 176.600 -0.048 0.000 1.049 73 K CA 1.478 57.716 56.287 -0.082 0.000 0.931 73 K CB -0.129 32.420 32.500 0.081 0.000 0.714 73 K HN 0.310 nan 8.250 nan 0.000 0.440 74 V N 1.180 121.121 119.914 0.045 0.000 2.358 74 V HA -0.219 3.899 4.120 -0.002 0.000 0.246 74 V C 2.069 178.271 176.094 0.178 0.000 1.047 74 V CA 1.892 64.270 62.300 0.130 0.000 1.035 74 V CB -0.621 31.344 31.823 0.237 0.000 0.658 74 V HN 0.356 nan 8.190 nan 0.000 0.452 75 F N 2.018 122.027 119.950 0.098 0.000 2.095 75 F HA -0.269 4.256 4.527 -0.003 0.000 0.298 75 F C 2.306 178.126 175.800 0.034 0.000 1.104 75 F CA 2.322 60.409 58.000 0.145 0.000 1.232 75 F CB -0.473 38.592 39.000 0.110 0.000 0.987 75 F HN 0.256 nan 8.300 nan 0.000 0.475 76 N N -0.047 118.625 118.700 -0.047 0.000 2.094 76 N HA -0.240 4.499 4.740 -0.002 0.000 0.191 76 N C 1.896 177.374 175.510 -0.054 0.000 1.023 76 N CA 2.349 55.328 53.050 -0.118 0.000 0.857 76 N CB -0.347 37.986 38.487 -0.256 0.000 1.013 76 N HN 0.461 nan 8.380 nan 0.000 0.426 77 S N -1.486 114.181 115.700 -0.055 0.000 2.404 77 S HA 0.060 4.528 4.470 -0.002 0.000 0.223 77 S C 1.222 175.771 174.600 -0.086 0.000 1.040 77 S CA 0.744 58.918 58.200 -0.043 0.000 0.957 77 S CB -0.097 63.089 63.200 -0.024 0.000 0.826 77 S HN 0.228 nan 8.310 nan 0.000 0.491 78 D N 1.225 121.569 120.400 -0.093 0.000 2.262 78 D HA 0.219 4.858 4.640 -0.002 0.000 0.212 78 D C 1.827 177.992 176.300 -0.226 0.000 0.964 78 D CA 0.598 54.526 54.000 -0.119 0.000 0.875 78 D CB 0.030 40.800 40.800 -0.051 0.000 0.996 78 D HN 0.373 nan 8.370 nan 0.000 0.497 79 I N -0.360 120.026 120.570 -0.306 0.000 2.947 79 I HA 0.004 4.173 4.170 -0.002 0.000 0.263 79 I C 2.083 177.858 176.117 -0.569 0.000 1.130 79 I CA 0.138 61.168 61.300 -0.449 0.000 1.448 79 I CB -1.162 36.622 38.000 -0.360 0.000 1.222 79 I HN -0.134 nan 8.210 nan 0.000 0.453 80 F N 3.980 123.407 119.950 -0.871 0.000 2.091 80 F HA -0.114 4.412 4.527 -0.002 0.000 0.299 80 F C -0.694 174.848 175.800 -0.430 0.000 1.103 80 F CA 1.930 59.502 58.000 -0.713 0.000 1.228 80 F CB -1.732 36.880 39.000 -0.647 0.000 0.984 80 F HN 0.028 nan 8.300 nan 0.000 0.477 81 P HA -0.174 nan 4.420 nan 0.000 0.219 81 P C 1.149 178.177 177.300 -0.453 0.000 1.146 81 P CA 2.033 64.854 63.100 -0.465 0.000 0.808 81 P CB -0.138 31.407 31.700 -0.257 0.000 0.779 82 K N -0.566 119.546 120.400 -0.479 0.000 2.062 82 K HA -0.022 4.296 4.320 -0.002 0.000 0.205 82 K C 2.071 178.494 176.600 -0.295 0.000 1.051 82 K CA 1.123 57.121 56.287 -0.482 0.000 0.941 82 K CB -0.580 31.362 32.500 -0.929 0.000 0.719 82 K HN 0.184 nan 8.250 nan 0.000 0.440 83 I N 1.414 121.833 120.570 -0.250 0.000 2.264 83 I HA -0.318 3.850 4.170 -0.002 0.000 0.248 83 I C 2.825 178.843 176.117 -0.165 0.000 1.111 83 I CA 1.346 62.647 61.300 0.001 0.000 1.382 83 I CB -0.298 37.701 38.000 -0.000 0.000 1.060 83 I HN 0.269 nan 8.210 nan 0.000 0.418 84 Q N 1.282 120.787 119.800 -0.492 0.000 2.046 84 Q HA -0.189 4.150 4.340 -0.002 0.000 0.200 84 Q C 2.251 178.097 176.000 -0.256 0.000 0.975 84 Q CA 1.429 56.969 55.803 -0.439 0.000 0.836 84 Q CB 0.152 28.511 28.738 -0.632 0.000 0.896 84 Q HN 0.227 nan 8.270 nan 0.000 0.428 85 K N 0.586 120.828 120.400 -0.264 0.000 2.025 85 K HA -0.117 4.201 4.320 -0.002 0.000 0.207 85 K C 1.656 178.117 176.600 -0.231 0.000 1.049 85 K CA 1.474 57.634 56.287 -0.211 0.000 0.933 85 K CB -0.212 32.168 32.500 -0.201 0.000 0.714 85 K HN 0.369 nan 8.250 nan 0.000 0.438 86 D N -0.828 119.381 120.400 -0.318 0.000 2.194 86 D HA -0.020 4.618 4.640 -0.002 0.000 0.204 86 D C 1.436 177.254 176.300 -0.803 0.000 0.964 86 D CA 0.972 54.605 54.000 -0.611 0.000 0.846 86 D CB 0.101 40.398 40.800 -0.839 0.000 0.962 86 D HN 0.152 nan 8.370 nan 0.000 0.490 87 F N -0.878 119.058 119.950 -0.024 0.000 2.455 87 F HA 0.300 4.825 4.527 -0.003 0.000 0.278 87 F C 2.023 177.811 175.800 -0.021 0.000 0.887 87 F CA -0.389 57.606 58.000 -0.007 0.000 1.104 87 F CB -0.194 38.821 39.000 0.024 0.000 0.949 87 F HN -0.222 nan 8.300 nan 0.000 0.750 88 I N 0.831 121.470 120.570 0.116 0.000 2.163 88 I HA -0.241 3.927 4.170 -0.002 0.000 0.240 88 I C 1.817 177.940 176.117 0.010 0.000 1.081 88 I CA 1.524 62.850 61.300 0.044 0.000 1.353 88 I CB -0.390 37.583 38.000 -0.045 0.000 1.054 88 I HN 0.041 nan 8.210 nan 0.000 0.407 89 D N 1.401 121.779 120.400 -0.037 0.000 2.158 89 D HA -0.209 4.429 4.640 -0.002 0.000 0.197 89 D C 1.882 178.176 176.300 -0.009 0.000 0.995 89 D CA 1.415 55.394 54.000 -0.035 0.000 0.846 89 D CB -0.211 40.549 40.800 -0.066 0.000 0.941 89 D HN 0.535 nan 8.370 nan 0.000 0.456 90 K N -1.034 119.366 120.400 0.001 0.000 2.404 90 K HA 0.304 4.623 4.320 -0.002 0.000 0.194 90 K C 1.114 177.741 176.600 0.045 0.000 1.023 90 K CA 0.572 56.869 56.287 0.016 0.000 1.094 90 K CB 0.502 33.004 32.500 0.003 0.000 0.841 90 K HN 0.041 nan 8.250 nan 0.000 0.523 91 G N 1.519 110.353 108.800 0.058 0.000 2.132 91 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.234 91 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.234 91 G C 0.205 175.153 174.900 0.081 0.000 0.989 91 G CA 0.346 45.484 45.100 0.064 0.000 0.676 91 G HN 0.405 nan 8.290 nan 0.000 0.522 92 D N -0.699 119.772 120.400 0.119 0.000 2.183 92 D HA 0.172 4.810 4.640 -0.002 0.000 0.205 92 D C 1.116 177.473 176.300 0.095 0.000 0.962 92 D CA 1.080 55.157 54.000 0.128 0.000 0.849 92 D CB 0.541 41.485 40.800 0.241 0.000 0.978 92 D HN 0.346 nan 8.370 nan 0.000 0.488 93 V N 1.352 121.340 119.914 0.123 0.000 2.588 93 V HA 0.221 4.339 4.120 -0.002 0.000 0.304 93 V C -0.410 175.756 176.094 0.120 0.000 1.042 93 V CA -0.941 61.423 62.300 0.108 0.000 0.877 93 V CB 2.413 34.314 31.823 0.130 0.000 0.996 93 V HN 0.012 nan 8.190 nan 0.000 0.425 94 K N 3.718 124.186 120.400 0.112 0.000 2.156 94 K HA 0.749 5.067 4.320 -0.002 0.000 0.254 94 K C -1.210 175.499 176.600 0.183 0.000 0.950 94 K CA -0.505 55.858 56.287 0.126 0.000 0.849 94 K CB 2.154 34.707 32.500 0.089 0.000 1.100 94 K HN 0.407 nan 8.250 nan 0.000 0.434 95 F N 1.075 121.040 119.950 0.025 0.000 2.508 95 F HA 0.523 5.048 4.527 -0.003 0.000 0.325 95 F C -0.770 175.058 175.800 0.046 0.000 1.090 95 F CA -0.287 57.749 58.000 0.060 0.000 0.945 95 F CB 2.297 41.370 39.000 0.122 0.000 1.156 95 F HN 0.710 nan 8.300 nan 0.000 0.463 96 S N 5.216 120.486 115.700 -0.718 0.000 2.569 96 S HA 0.689 5.158 4.470 -0.002 0.000 0.280 96 S C -1.908 172.339 174.600 -0.589 0.000 1.111 96 S CA -0.466 57.472 58.200 -0.436 0.000 0.887 96 S CB 1.091 64.095 63.200 -0.327 0.000 1.095 96 S HN 0.581 nan 8.310 nan 0.000 0.476 97 F N 3.469 123.178 119.950 -0.401 0.000 2.539 97 F HA 0.735 5.261 4.527 -0.003 0.000 0.318 97 F C -1.305 174.267 175.800 -0.381 0.000 1.135 97 F CA -0.433 57.372 58.000 -0.324 0.000 0.915 97 F CB 1.502 40.477 39.000 -0.042 0.000 1.176 97 F HN 0.368 nan 8.300 nan 0.000 0.440 98 V N 5.866 125.168 119.914 -1.020 0.000 2.495 98 V HA 0.336 4.454 4.120 -0.002 0.000 0.298 98 V C -0.329 175.254 176.094 -0.851 0.000 1.031 98 V CA -1.126 60.684 62.300 -0.815 0.000 0.871 98 V CB 1.693 32.912 31.823 -1.008 0.000 0.988 98 V HN 0.704 nan 8.190 nan 0.000 0.432 99 N N 2.689 121.156 118.700 -0.389 0.000 2.518 99 N HA 0.360 5.099 4.740 -0.002 0.000 0.266 99 N C -0.738 174.659 175.510 -0.188 0.000 1.196 99 N CA 0.038 52.972 53.050 -0.194 0.000 0.947 99 N CB 1.956 40.480 38.487 0.062 0.000 1.098 99 N HN 0.405 nan 8.380 nan 0.000 0.450 100 V N 2.299 122.094 119.914 -0.198 0.000 2.656 100 V HA 0.296 4.415 4.120 -0.002 0.000 0.307 100 V C 0.005 175.944 176.094 -0.259 0.000 1.051 100 V CA -0.706 61.405 62.300 -0.315 0.000 0.893 100 V CB 1.931 33.428 31.823 -0.543 0.000 0.999 100 V HN 0.565 nan 8.190 nan 0.000 0.426 101 M N 4.284 123.732 119.600 -0.252 0.000 3.266 101 M HA 0.461 4.939 4.480 -0.002 0.000 0.260 101 M C -0.261 176.127 176.300 0.147 0.000 1.319 101 M CA 0.128 55.414 55.300 -0.022 0.000 1.412 101 M CB -0.137 32.478 32.600 0.026 0.000 1.113 101 M HN 0.575 nan 8.290 nan 0.000 0.588 102 F N -0.742 119.259 119.950 0.084 0.000 2.731 102 F HA 0.226 4.752 4.527 -0.003 0.000 0.298 102 F C 1.246 176.908 175.800 -0.229 0.000 1.106 102 F CA 0.284 58.250 58.000 -0.056 0.000 1.329 102 F CB 0.022 38.975 39.000 -0.080 0.000 1.100 102 F HN 0.452 nan 8.300 nan 0.000 0.592 103 H N -0.823 118.382 119.070 0.224 0.000 2.505 103 H HA 0.455 5.010 4.556 -0.003 0.000 0.260 103 H C 1.270 176.651 175.328 0.088 0.000 1.168 103 H CA 0.461 56.599 56.048 0.150 0.000 0.945 103 H CB 0.246 30.106 29.762 0.163 0.000 1.800 103 H HN 0.241 nan 8.280 nan 0.000 0.586 104 G N 2.196 111.079 108.800 0.139 0.000 2.542 104 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.235 104 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.235 104 G C 1.148 176.080 174.900 0.055 0.000 1.286 104 G CA 0.249 45.397 45.100 0.081 0.000 0.904 104 G HN 0.440 nan 8.290 nan 0.000 0.577 105 K N -0.262 120.152 120.400 0.023 0.000 2.097 105 K HA 0.174 4.492 4.320 -0.002 0.000 0.206 105 K C 2.547 179.125 176.600 -0.038 0.000 1.049 105 K CA 2.240 58.526 56.287 -0.003 0.000 0.933 105 K CB -0.754 31.739 32.500 -0.011 0.000 0.717 105 K HN 1.194 nan 8.250 nan 0.000 0.442 106 G N 0.692 109.445 108.800 -0.078 0.000 2.450 106 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.220 106 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.220 106 G C 1.412 176.223 174.900 -0.148 0.000 1.130 106 G CA 0.913 45.897 45.100 -0.194 0.000 0.760 106 G HN 0.381 nan 8.290 nan 0.000 0.557 107 S N -0.396 115.292 115.700 -0.020 0.000 2.383 107 S HA -0.030 4.438 4.470 -0.002 0.000 0.227 107 S C 2.231 176.867 174.600 0.060 0.000 1.026 107 S CA 0.934 59.171 58.200 0.063 0.000 0.981 107 S CB -0.111 63.175 63.200 0.144 0.000 0.818 107 S HN 0.474 nan 8.310 nan 0.000 0.472 108 R N 0.892 121.412 120.500 0.033 0.000 2.066 108 R HA 0.046 4.384 4.340 -0.002 0.000 0.232 108 R C 2.245 178.556 176.300 0.019 0.000 1.131 108 R CA 0.988 57.110 56.100 0.036 0.000 0.955 108 R CB -0.426 29.892 30.300 0.030 0.000 0.851 108 R HN 0.319 nan 8.270 nan 0.000 0.432 109 L N 0.465 121.674 121.223 -0.024 0.000 1.990 109 L HA -0.229 4.110 4.340 -0.002 0.000 0.213 109 L C 2.695 179.526 176.870 -0.064 0.000 1.072 109 L CA 1.713 56.524 54.840 -0.049 0.000 0.755 109 L CB -0.521 41.481 42.059 -0.095 0.000 0.889 109 L HN 0.365 nan 8.230 nan 0.000 0.432 110 A N -0.552 122.204 122.820 -0.107 0.000 1.902 110 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 110 A C 2.464 180.010 177.584 -0.064 0.000 1.181 110 A CA 1.768 53.699 52.037 -0.177 0.000 0.623 110 A CB -0.775 18.081 19.000 -0.238 0.000 0.818 110 A HN 0.468 nan 8.150 nan 0.000 0.443 111 A N -0.239 122.650 122.820 0.117 0.000 1.877 111 A HA -0.058 4.260 4.320 -0.002 0.000 0.216 111 A C 2.184 179.837 177.584 0.116 0.000 1.186 111 A CA 1.528 53.693 52.037 0.213 0.000 0.620 111 A CB -0.628 18.484 19.000 0.187 0.000 0.822 111 A HN 0.473 nan 8.150 nan 0.000 0.443 112 L N -0.787 120.472 121.223 0.060 0.000 2.017 112 L HA -0.219 4.119 4.340 -0.002 0.000 0.208 112 L C 3.114 179.947 176.870 -0.061 0.000 1.073 112 L CA 1.207 56.071 54.840 0.040 0.000 0.745 112 L CB -0.529 41.565 42.059 0.058 0.000 0.894 112 L HN 0.441 nan 8.230 nan 0.000 0.432 113 A N -1.184 121.594 122.820 -0.070 0.000 1.933 113 A HA -0.230 4.088 4.320 -0.002 0.000 0.218 113 A C 2.530 179.975 177.584 -0.230 0.000 1.175 113 A CA 2.008 53.960 52.037 -0.142 0.000 0.628 113 A CB -0.672 18.309 19.000 -0.030 0.000 0.814 113 A HN 0.378 nan 8.150 nan 0.000 0.444 114 S N -0.762 114.907 115.700 -0.051 0.000 2.356 114 S HA -0.172 4.297 4.470 -0.002 0.000 0.223 114 S C 2.004 176.664 174.600 0.101 0.000 1.032 114 S CA 1.564 59.833 58.200 0.113 0.000 1.005 114 S CB -0.355 63.061 63.200 0.359 0.000 0.867 114 S HN 0.544 nan 8.310 nan 0.000 0.449 115 E N 1.015 121.209 120.200 -0.010 0.000 2.077 115 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 115 E C 2.038 178.356 176.600 -0.469 0.000 0.989 115 E CA 1.276 57.615 56.400 -0.101 0.000 0.800 115 E CB -0.534 29.157 29.700 -0.015 0.000 0.746 115 E HN 0.797 nan 8.360 nan 0.000 0.452 116 E N 0.617 120.283 120.200 -0.889 0.000 2.058 116 E HA -0.156 4.193 4.350 -0.002 0.000 0.194 116 E C 2.125 178.408 176.600 -0.529 0.000 0.997 116 E CA 1.567 57.267 56.400 -1.166 0.000 0.801 116 E CB 0.085 29.244 29.700 -0.901 0.000 0.746 116 E HN 0.009 nan 8.360 nan 0.000 0.450 117 V N 1.184 120.853 119.914 -0.408 0.000 2.287 117 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 117 V C 2.156 178.228 176.094 -0.036 0.000 1.053 117 V CA 2.107 64.234 62.300 -0.289 0.000 1.027 117 V CB -1.060 30.439 31.823 -0.539 0.000 0.646 117 V HN 0.568 nan 8.190 nan 0.000 0.447 118 W N 1.394 122.634 121.300 -0.101 0.000 2.338 118 W HA -0.290 4.369 4.660 -0.003 0.000 0.304 118 W C 2.532 178.947 176.519 -0.173 0.000 1.212 118 W CA 2.388 59.587 57.345 -0.244 0.000 1.264 118 W CB -0.075 29.036 29.460 -0.581 0.000 1.142 118 W HN 0.243 nan 8.180 nan 0.000 0.512 119 K N 0.775 121.035 120.400 -0.233 0.000 2.001 119 K HA -0.189 4.129 4.320 -0.002 0.000 0.208 119 K C 1.959 178.437 176.600 -0.204 0.000 1.048 119 K CA 2.326 58.490 56.287 -0.204 0.000 0.932 119 K CB -0.697 31.849 32.500 0.077 0.000 0.715 119 K HN 0.142 nan 8.250 nan 0.000 0.437 120 E N -0.872 119.228 120.200 -0.166 0.000 2.170 120 E HA -0.054 4.294 4.350 -0.002 0.000 0.191 120 E C -0.101 176.415 176.600 -0.140 0.000 0.981 120 E CA 0.831 57.159 56.400 -0.120 0.000 0.830 120 E CB 0.305 29.952 29.700 -0.087 0.000 0.775 120 E HN 0.198 nan 8.360 nan 0.000 0.470 121 D N -0.691 119.611 120.400 -0.164 0.000 2.735 121 D HA 0.083 4.721 4.640 -0.002 0.000 0.291 121 D C -2.018 174.218 176.300 -0.106 0.000 1.205 121 D CA -1.911 52.017 54.000 -0.120 0.000 0.777 121 D CB 0.726 41.477 40.800 -0.082 0.000 1.234 121 D HN -0.172 nan 8.370 nan 0.000 0.520 122 P HA -0.135 nan 4.420 nan 0.000 0.216 122 P C 0.777 178.101 177.300 0.039 0.000 1.153 122 P CA 1.011 63.897 63.100 -0.357 0.000 0.858 122 P CB 0.529 31.721 31.700 -0.848 0.000 0.789 123 D N -0.530 119.891 120.400 0.035 0.000 2.263 123 D HA -0.070 4.568 4.640 -0.002 0.000 0.208 123 D C 1.654 178.078 176.300 0.207 0.000 0.971 123 D CA 1.101 55.187 54.000 0.143 0.000 0.867 123 D CB -0.527 40.320 40.800 0.079 0.000 0.929 123 D HN 0.179 nan 8.370 nan 0.000 0.492 124 S N -0.516 115.282 115.700 0.163 0.000 2.556 124 S HA 0.083 4.551 4.470 -0.002 0.000 0.216 124 S C 1.248 175.965 174.600 0.196 0.000 0.970 124 S CA -0.587 57.709 58.200 0.161 0.000 0.912 124 S CB 0.055 63.304 63.200 0.082 0.000 0.790 124 S HN 0.222 nan 8.310 nan 0.000 0.504 125 F N 1.620 121.625 119.950 0.092 0.000 2.095 125 F HA -0.143 4.382 4.527 -0.003 0.000 0.298 125 F C 1.470 177.233 175.800 -0.061 0.000 1.104 125 F CA 1.575 59.552 58.000 -0.038 0.000 1.232 125 F CB -0.324 38.634 39.000 -0.071 0.000 0.987 125 F HN 0.268 nan 8.300 nan 0.000 0.475 126 W N 1.066 122.515 121.300 0.248 0.000 2.436 126 W HA -0.115 4.544 4.660 -0.001 0.000 0.284 126 W C 2.299 178.880 176.519 0.103 0.000 1.225 126 W CA 0.917 58.353 57.345 0.153 0.000 1.271 126 W CB -0.517 29.123 29.460 0.300 0.000 1.114 126 W HN -0.002 nan 8.180 nan 0.000 0.559 127 D N -0.134 120.430 120.400 0.273 0.000 2.117 127 D HA -0.207 4.431 4.640 -0.002 0.000 0.197 127 D C 1.831 178.180 176.300 0.083 0.000 0.987 127 D CA 1.331 55.434 54.000 0.173 0.000 0.829 127 D CB -0.874 40.019 40.800 0.154 0.000 0.961 127 D HN 0.176 nan 8.370 nan 0.000 0.460 128 F N 1.216 121.093 119.950 -0.122 0.000 2.134 128 F HA -0.205 4.320 4.527 -0.002 0.000 0.299 128 F C 2.456 178.084 175.800 -0.287 0.000 1.097 128 F CA 1.597 59.467 58.000 -0.217 0.000 1.264 128 F CB -0.242 38.590 39.000 -0.280 0.000 1.001 128 F HN -0.028 nan 8.300 nan 0.000 0.479 129 H N -0.046 118.792 119.070 -0.386 0.000 2.321 129 H HA -0.111 4.443 4.556 -0.003 0.000 0.300 129 H C 2.076 177.341 175.328 -0.105 0.000 1.087 129 H CA 2.472 58.285 56.048 -0.391 0.000 1.319 129 H CB -0.209 29.187 29.762 -0.610 0.000 1.379 129 H HN 0.421 nan 8.280 nan 0.000 0.501 130 E N -0.178 120.050 120.200 0.047 0.000 2.107 130 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 130 E C 1.980 178.575 176.600 -0.008 0.000 0.982 130 E CA 0.668 57.127 56.400 0.099 0.000 0.809 130 E CB 0.214 30.026 29.700 0.187 0.000 0.756 130 E HN 0.285 nan 8.360 nan 0.000 0.459 131 K N 0.611 120.944 120.400 -0.111 0.000 2.217 131 K HA -0.085 4.234 4.320 -0.002 0.000 0.202 131 K C 2.050 178.501 176.600 -0.248 0.000 1.051 131 K CA 0.425 56.619 56.287 -0.155 0.000 0.952 131 K CB -0.191 32.212 32.500 -0.161 0.000 0.736 131 K HN 0.114 nan 8.250 nan 0.000 0.453 132 L N 0.128 121.090 121.223 -0.433 0.000 2.072 132 L HA -0.014 4.325 4.340 -0.002 0.000 0.205 132 L C 1.922 178.657 176.870 -0.226 0.000 1.079 132 L CA 1.501 56.056 54.840 -0.474 0.000 0.752 132 L CB -0.698 40.821 42.059 -0.901 0.000 0.906 132 L HN -0.070 nan 8.230 nan 0.000 0.436 133 F N 0.646 120.527 119.950 -0.115 0.000 2.171 133 F HA -0.180 4.346 4.527 -0.002 0.000 0.300 133 F C 2.489 178.228 175.800 -0.101 0.000 1.090 133 F CA 1.654 59.617 58.000 -0.062 0.000 1.293 133 F CB -0.566 38.368 39.000 -0.109 0.000 1.013 133 F HN 0.231 nan 8.300 nan 0.000 0.486 134 E N -0.366 119.871 120.200 0.062 0.000 2.150 134 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 134 E C 1.956 178.498 176.600 -0.096 0.000 0.985 134 E CA 0.689 57.080 56.400 -0.015 0.000 0.814 134 E CB -0.039 29.651 29.700 -0.017 0.000 0.752 134 E HN 0.117 nan 8.360 nan 0.000 0.466 135 K N 0.969 121.291 120.400 -0.130 0.000 2.439 135 K HA -0.038 4.280 4.320 -0.002 0.000 0.197 135 K C 0.696 177.016 176.600 -0.468 0.000 1.041 135 K CA 0.242 56.413 56.287 -0.193 0.000 0.970 135 K CB -0.066 32.374 32.500 -0.100 0.000 0.773 135 K HN 0.233 nan 8.250 nan 0.000 0.479 136 Q N 2.454 121.926 119.800 -0.547 0.000 2.255 136 Q HA 0.025 4.364 4.340 -0.002 0.000 0.280 136 Q C -2.249 173.307 176.000 -0.741 0.000 1.068 136 Q CA -1.423 53.759 55.803 -1.035 0.000 0.911 136 Q CB 0.754 29.260 28.738 -0.385 0.000 1.157 136 Q HN -0.027 nan 8.270 nan 0.000 0.380 137 P HA 0.115 nan 4.420 nan 0.000 0.276 137 P C -0.801 176.312 177.300 -0.311 0.000 1.261 137 P CA -0.237 62.571 63.100 -0.486 0.000 0.800 137 P CB 0.670 32.109 31.700 -0.433 0.000 1.066 138 D N -1.128 119.169 120.400 -0.171 0.000 2.358 138 D HA 0.068 4.706 4.640 -0.002 0.000 0.224 138 D C 0.615 176.885 176.300 -0.050 0.000 1.123 138 D CA 0.476 54.423 54.000 -0.089 0.000 0.833 138 D CB -0.325 40.440 40.800 -0.057 0.000 0.946 138 D HN 0.408 nan 8.370 nan 0.000 0.505 139 T N -3.166 111.351 114.554 -0.062 0.000 2.940 139 T HA 0.398 4.746 4.350 -0.002 0.000 0.288 139 T C 1.078 175.804 174.700 0.043 0.000 1.033 139 T CA -0.681 61.416 62.100 -0.006 0.000 1.033 139 T CB 2.839 71.706 68.868 -0.003 0.000 1.079 139 T HN -0.302 nan 8.240 nan 0.000 0.496 140 E N 0.343 120.588 120.200 0.076 0.000 2.051 140 E HA -0.010 4.339 4.350 -0.002 0.000 0.189 140 E C 0.873 177.572 176.600 0.165 0.000 0.979 140 E CA 0.943 57.414 56.400 0.118 0.000 0.803 140 E CB 0.033 29.791 29.700 0.097 0.000 0.761 140 E HN 0.599 nan 8.360 nan 0.000 0.451 141 Q N 0.968 120.854 119.800 0.143 0.000 2.651 141 Q HA 0.024 4.362 4.340 -0.002 0.000 0.224 141 Q C 0.053 176.186 176.000 0.221 0.000 1.094 141 Q CA 0.074 55.965 55.803 0.147 0.000 1.018 141 Q CB 0.045 28.846 28.738 0.106 0.000 1.292 141 Q HN 0.099 nan 8.270 nan 0.000 0.588 142 E N 0.957 121.249 120.200 0.154 0.000 2.415 142 E HA -0.055 4.293 4.350 -0.002 0.000 0.262 142 E C -0.130 176.589 176.600 0.199 0.000 1.038 142 E CA 0.439 56.905 56.400 0.110 0.000 0.921 142 E CB 0.269 29.980 29.700 0.018 0.000 0.950 142 E HN 0.664 nan 8.360 nan 0.000 0.438 143 W N 2.654 123.960 121.300 0.009 0.000 1.686 143 W HA 0.236 4.895 4.660 -0.002 0.000 0.209 143 W C -0.969 175.539 176.519 -0.018 0.000 0.828 143 W CA -0.256 57.086 57.345 -0.006 0.000 0.960 143 W CB -0.187 29.267 29.460 -0.010 0.000 0.883 143 W HN 0.137 nan 8.180 nan 0.000 0.533 144 V N 4.674 124.163 119.914 -0.708 0.000 2.387 144 V HA 0.309 4.427 4.120 -0.002 0.000 0.260 144 V C 0.732 176.658 176.094 -0.281 0.000 1.054 144 V CA 0.925 62.818 62.300 -0.679 0.000 0.967 144 V CB 0.113 31.402 31.823 -0.889 0.000 1.036 144 V HN 0.183 nan 8.190 nan 0.000 0.481 145 T N 2.910 117.374 114.554 -0.149 0.000 2.924 145 T HA 0.521 4.869 4.350 -0.002 0.000 0.291 145 T C -2.006 172.656 174.700 -0.065 0.000 1.045 145 T CA -2.218 59.836 62.100 -0.078 0.000 1.015 145 T CB 2.360 71.213 68.868 -0.024 0.000 1.103 145 T HN 0.281 nan 8.240 nan 0.000 0.496 146 P HA -0.001 nan 4.420 nan 0.000 0.216 146 P C 1.807 179.099 177.300 -0.014 0.000 1.150 146 P CA 1.362 64.445 63.100 -0.028 0.000 0.837 146 P CB -0.383 31.307 31.700 -0.018 0.000 0.786 147 G N 0.099 108.894 108.800 -0.008 0.000 2.421 147 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.216 147 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.216 147 G C 1.527 176.432 174.900 0.007 0.000 1.171 147 G CA 0.656 45.758 45.100 0.003 0.000 0.775 147 G HN 0.298 nan 8.290 nan 0.000 0.543 148 L N -0.071 121.157 121.223 0.008 0.000 2.017 148 L HA 0.023 4.362 4.340 -0.002 0.000 0.208 148 L C 2.793 179.663 176.870 -0.000 0.000 1.073 148 L CA 1.187 56.037 54.840 0.016 0.000 0.745 148 L CB -0.182 41.908 42.059 0.051 0.000 0.894 148 L HN 0.213 nan 8.230 nan 0.000 0.432 149 L N -0.445 120.771 121.223 -0.011 0.000 2.056 149 L HA -0.119 4.220 4.340 -0.002 0.000 0.207 149 L C 2.633 179.556 176.870 0.088 0.000 1.078 149 L CA 1.249 56.104 54.840 0.025 0.000 0.749 149 L CB -1.226 40.837 42.059 0.008 0.000 0.901 149 L HN 0.426 nan 8.230 nan 0.000 0.433 150 G N -0.712 108.112 108.800 0.040 0.000 2.418 150 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 150 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 150 G C 1.251 176.177 174.900 0.043 0.000 1.158 150 G CA 0.828 45.949 45.100 0.035 0.000 0.771 150 G HN 0.301 nan 8.290 nan 0.000 0.545 151 D N 0.209 120.628 120.400 0.032 0.000 2.178 151 D HA -0.016 4.622 4.640 -0.002 0.000 0.202 151 D C 2.608 178.927 176.300 0.031 0.000 0.974 151 D CA 0.417 54.431 54.000 0.024 0.000 0.841 151 D CB 0.096 40.903 40.800 0.012 0.000 0.953 151 D HN 0.291 nan 8.370 nan 0.000 0.478 152 L N 0.752 121.998 121.223 0.037 0.000 2.072 152 L HA -0.092 4.246 4.340 -0.002 0.000 0.205 152 L C 2.646 179.640 176.870 0.206 0.000 1.079 152 L CA 0.820 55.678 54.840 0.030 0.000 0.752 152 L CB -0.321 41.620 42.059 -0.197 0.000 0.906 152 L HN -0.063 nan 8.230 nan 0.000 0.436 153 A N 0.165 123.155 122.820 0.284 0.000 1.873 153 A HA -0.301 4.017 4.320 -0.002 0.000 0.218 153 A C 2.377 180.007 177.584 0.076 0.000 1.193 153 A CA 2.193 54.323 52.037 0.155 0.000 0.629 153 A CB -0.559 18.458 19.000 0.029 0.000 0.826 153 A HN 0.311 nan 8.150 nan 0.000 0.447 154 K N -0.097 120.336 120.400 0.054 0.000 2.044 154 K HA -0.189 4.129 4.320 -0.002 0.000 0.210 154 K C 2.211 178.832 176.600 0.035 0.000 1.049 154 K CA 2.040 58.346 56.287 0.032 0.000 0.927 154 K CB -0.188 32.326 32.500 0.023 0.000 0.713 154 K HN 0.649 nan 8.250 nan 0.000 0.443 155 S N -0.879 114.846 115.700 0.042 0.000 2.446 155 S HA -0.065 4.403 4.470 -0.002 0.000 0.225 155 S C 1.814 176.443 174.600 0.048 0.000 1.016 155 S CA 1.189 59.409 58.200 0.034 0.000 0.943 155 S CB 0.083 63.295 63.200 0.020 0.000 0.786 155 S HN 0.519 nan 8.310 nan 0.000 0.508 156 T N -0.531 114.070 114.554 0.078 0.000 2.990 156 T HA 0.226 4.574 4.350 -0.002 0.000 0.250 156 T C 0.828 175.581 174.700 0.088 0.000 1.041 156 T CA 0.516 62.674 62.100 0.096 0.000 1.010 156 T CB -0.010 68.942 68.868 0.139 0.000 1.003 156 T HN 0.536 nan 8.240 nan 0.000 0.499 157 T N -0.892 113.700 114.554 0.063 0.000 2.888 157 T HA 0.511 4.860 4.350 -0.002 0.000 0.288 157 T C 0.393 175.094 174.700 0.003 0.000 1.063 157 T CA -0.989 61.122 62.100 0.018 0.000 1.010 157 T CB 2.189 71.029 68.868 -0.046 0.000 1.214 157 T HN -0.063 nan 8.240 nan 0.000 0.533 158 K N -0.103 120.289 120.400 -0.014 0.000 2.486 158 K HA 0.254 4.573 4.320 -0.002 0.000 0.194 158 K C 0.359 176.943 176.600 -0.028 0.000 1.033 158 K CA 0.304 56.581 56.287 -0.016 0.000 1.004 158 K CB -0.281 32.207 32.500 -0.020 0.000 0.798 158 K HN 0.541 nan 8.250 nan 0.000 0.495 159 I N 2.215 122.757 120.570 -0.047 0.000 2.529 159 I HA 0.006 4.175 4.170 -0.002 0.000 0.284 159 I C 0.164 176.259 176.117 -0.035 0.000 1.082 159 I CA -0.295 60.971 61.300 -0.056 0.000 1.406 159 I CB 0.679 38.615 38.000 -0.106 0.000 1.405 159 I HN -0.114 nan 8.210 nan 0.000 0.548 160 K N 7.504 127.889 120.400 -0.026 0.000 2.368 160 K HA 0.124 4.442 4.320 -0.002 0.000 0.282 160 K C -1.626 174.965 176.600 -0.015 0.000 1.035 160 K CA -1.208 55.071 56.287 -0.014 0.000 0.973 160 K CB 0.671 33.165 32.500 -0.010 0.000 0.957 160 K HN 0.287 nan 8.250 nan 0.000 0.474 161 P HA -0.273 nan 4.420 nan 0.000 0.216 161 P C 0.985 178.283 177.300 -0.004 0.000 1.153 161 P CA 1.301 64.400 63.100 -0.002 0.000 0.858 161 P CB 0.175 31.878 31.700 0.005 0.000 0.789 162 E N -0.871 119.328 120.200 -0.002 0.000 2.204 162 E HA -0.117 4.231 4.350 -0.002 0.000 0.194 162 E C 1.399 177.999 176.600 0.000 0.000 0.989 162 E CA 1.508 57.908 56.400 -0.000 0.000 0.824 162 E CB -1.645 28.055 29.700 0.000 0.000 0.756 162 E HN 0.173 nan 8.360 nan 0.000 0.477 163 T N 2.182 116.734 114.554 -0.002 0.000 2.674 163 T HA -0.131 4.217 4.350 -0.002 0.000 0.265 163 T C 1.936 176.638 174.700 0.004 0.000 1.039 163 T CA 1.292 63.394 62.100 0.002 0.000 1.150 163 T CB -0.480 68.386 68.868 -0.003 0.000 0.864 163 T HN 0.067 nan 8.240 nan 0.000 0.427 164 L N 0.683 121.895 121.223 -0.019 0.000 2.030 164 L HA -0.227 4.111 4.340 -0.002 0.000 0.222 164 L C 2.225 179.094 176.870 -0.002 0.000 1.082 164 L CA 2.019 56.839 54.840 -0.034 0.000 0.785 164 L CB -0.197 41.831 42.059 -0.051 0.000 0.895 164 L HN 0.134 nan 8.230 nan 0.000 0.439 165 K N -2.086 118.316 120.400 0.002 0.000 2.350 165 K HA -0.006 4.312 4.320 -0.002 0.000 0.196 165 K C 1.987 178.592 176.600 0.008 0.000 1.084 165 K CA 0.409 56.696 56.287 0.001 0.000 0.967 165 K CB 0.213 32.713 32.500 -0.000 0.000 0.950 165 K HN 0.307 nan 8.250 nan 0.000 0.512 166 E N 0.902 121.109 120.200 0.012 0.000 2.077 166 E HA -0.183 4.165 4.350 -0.002 0.000 0.193 166 E C 1.380 177.997 176.600 0.029 0.000 0.989 166 E CA 1.103 57.513 56.400 0.016 0.000 0.800 166 E CB 0.173 29.882 29.700 0.015 0.000 0.746 166 E HN 0.212 nan 8.360 nan 0.000 0.452 167 N N 0.449 119.178 118.700 0.049 0.000 2.244 167 N HA -0.114 4.624 4.740 -0.002 0.000 0.183 167 N C 2.044 177.606 175.510 0.087 0.000 1.016 167 N CA 0.678 53.783 53.050 0.093 0.000 0.866 167 N CB -0.115 38.479 38.487 0.178 0.000 0.980 167 N HN 0.233 nan 8.380 nan 0.000 0.430 168 L N 0.782 122.035 121.223 0.051 0.000 1.994 168 L HA -0.186 4.152 4.340 -0.002 0.000 0.208 168 L C 2.198 179.083 176.870 0.026 0.000 1.071 168 L CA 1.317 56.177 54.840 0.033 0.000 0.745 168 L CB -0.554 41.509 42.059 0.006 0.000 0.892 168 L HN 0.070 nan 8.230 nan 0.000 0.431 169 D N 0.503 120.913 120.400 0.018 0.000 2.133 169 D HA -0.227 4.412 4.640 -0.002 0.000 0.195 169 D C 1.957 178.265 176.300 0.013 0.000 0.997 169 D CA 1.611 55.618 54.000 0.011 0.000 0.840 169 D CB 0.100 40.905 40.800 0.008 0.000 0.947 169 D HN 0.168 nan 8.370 nan 0.000 0.452 170 K N -0.117 120.294 120.400 0.019 0.000 2.426 170 K HA 0.076 4.395 4.320 -0.002 0.000 0.193 170 K C -0.096 176.514 176.600 0.017 0.000 1.028 170 K CA 0.235 56.530 56.287 0.012 0.000 1.047 170 K CB 0.323 32.826 32.500 0.005 0.000 0.821 170 K HN 0.164 nan 8.250 nan 0.000 0.513 171 E N 0.395 120.617 120.200 0.036 0.000 2.252 171 E HA -0.217 4.131 4.350 -0.002 0.000 0.218 171 E C 0.088 176.717 176.600 0.048 0.000 1.253 171 E CA 0.315 56.747 56.400 0.052 0.000 0.705 171 E CB -1.650 28.071 29.700 0.034 0.000 1.172 171 E HN 0.289 nan 8.360 nan 0.000 0.369 172 T N -0.842 113.748 114.554 0.060 0.000 2.759 172 T HA -0.157 4.191 4.350 -0.002 0.000 0.269 172 T C 1.010 175.600 174.700 -0.184 0.000 1.042 172 T CA 1.338 63.402 62.100 -0.060 0.000 1.140 172 T CB -0.132 68.703 68.868 -0.055 0.000 0.864 172 T HN 0.286 nan 8.240 nan 0.000 0.455 173 F N 0.525 120.474 119.950 -0.002 0.000 2.668 173 F HA 0.516 5.041 4.527 -0.002 0.000 0.297 173 F C 1.869 177.675 175.800 0.011 0.000 1.124 173 F CA -0.680 57.323 58.000 0.006 0.000 1.353 173 F CB -0.285 38.721 39.000 0.011 0.000 0.992 173 F HN 0.060 nan 8.300 nan 0.000 0.524 174 A N 0.294 123.178 122.820 0.107 0.000 1.958 174 A HA -0.295 4.024 4.320 -0.002 0.000 0.221 174 A C 2.469 180.088 177.584 0.059 0.000 1.178 174 A CA 2.391 54.471 52.037 0.072 0.000 0.642 174 A CB -1.017 18.004 19.000 0.034 0.000 0.816 174 A HN 0.443 nan 8.150 nan 0.000 0.453 175 S N -1.075 114.648 115.700 0.038 0.000 2.399 175 S HA -0.208 4.260 4.470 -0.002 0.000 0.231 175 S C 1.858 176.490 174.600 0.053 0.000 1.022 175 S CA 1.405 59.621 58.200 0.028 0.000 0.983 175 S CB -0.378 62.821 63.200 -0.002 0.000 0.803 175 S HN 0.595 nan 8.310 nan 0.000 0.480 176 Q N 0.827 120.687 119.800 0.101 0.000 2.123 176 Q HA 0.099 4.438 4.340 -0.002 0.000 0.199 176 Q C 2.561 178.607 176.000 0.075 0.000 0.966 176 Q CA 1.147 57.015 55.803 0.108 0.000 0.845 176 Q CB -0.856 27.995 28.738 0.188 0.000 0.907 176 Q HN 0.550 nan 8.270 nan 0.000 0.439 177 V N 1.936 121.902 119.914 0.086 0.000 2.295 177 V HA -0.219 3.899 4.120 -0.002 0.000 0.246 177 V C 2.199 178.315 176.094 0.036 0.000 1.049 177 V CA 1.752 64.090 62.300 0.063 0.000 1.024 177 V CB -0.394 31.472 31.823 0.072 0.000 0.648 177 V HN 0.295 nan 8.190 nan 0.000 0.447 178 E N 0.037 120.257 120.200 0.035 0.000 2.150 178 E HA -0.210 4.138 4.350 -0.002 0.000 0.193 178 E C 2.134 178.742 176.600 0.014 0.000 0.985 178 E CA 0.950 57.362 56.400 0.021 0.000 0.814 178 E CB -0.272 29.439 29.700 0.019 0.000 0.752 178 E HN 0.590 nan 8.360 nan 0.000 0.466 179 K N 0.971 121.381 120.400 0.016 0.000 2.026 179 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 179 K C 1.401 177.999 176.600 -0.003 0.000 1.048 179 K CA 1.665 57.956 56.287 0.007 0.000 0.929 179 K CB 0.086 32.592 32.500 0.010 0.000 0.713 179 K HN -0.093 nan 8.250 nan 0.000 0.439 180 D N 0.087 120.481 120.400 -0.009 0.000 2.117 180 D HA -0.091 4.548 4.640 -0.002 0.000 0.198 180 D C 2.005 178.303 176.300 -0.003 0.000 0.982 180 D CA 0.998 54.983 54.000 -0.025 0.000 0.828 180 D CB -0.272 40.499 40.800 -0.050 0.000 0.967 180 D HN 0.103 nan 8.370 nan 0.000 0.464 181 S N 0.615 116.312 115.700 -0.005 0.000 2.359 181 S HA -0.164 4.304 4.470 -0.002 0.000 0.224 181 S C 1.403 176.003 174.600 -0.000 0.000 1.035 181 S CA 1.245 59.441 58.200 -0.006 0.000 1.018 181 S CB -0.256 62.946 63.200 0.003 0.000 0.876 181 S HN 0.230 nan 8.310 nan 0.000 0.448 182 D N 1.057 121.459 120.400 0.003 0.000 2.104 182 D HA -0.085 4.554 4.640 -0.002 0.000 0.194 182 D C 1.855 178.155 176.300 -0.000 0.000 0.994 182 D CA 0.653 54.654 54.000 0.001 0.000 0.830 182 D CB -0.499 40.301 40.800 0.000 0.000 0.959 182 D HN 0.195 nan 8.370 nan 0.000 0.452 183 L N 1.311 122.542 121.223 0.014 0.000 2.083 183 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 183 L C 1.667 178.556 176.870 0.032 0.000 1.083 183 L CA 1.805 56.669 54.840 0.040 0.000 0.752 183 L CB -0.930 41.175 42.059 0.077 0.000 0.899 183 L HN 0.114 nan 8.230 nan 0.000 0.433 184 N N -1.664 117.055 118.700 0.032 0.000 2.244 184 N HA -0.228 4.510 4.740 -0.002 0.000 0.183 184 N C 1.716 177.160 175.510 -0.110 0.000 1.016 184 N CA 1.344 54.341 53.050 -0.089 0.000 0.866 184 N CB -0.227 38.223 38.487 -0.062 0.000 0.980 184 N HN 0.535 nan 8.380 nan 0.000 0.430 185 Q N 0.076 119.848 119.800 -0.047 0.000 2.096 185 Q HA -0.065 4.274 4.340 -0.002 0.000 0.197 185 Q C 1.967 177.942 176.000 -0.042 0.000 0.964 185 Q CA 1.031 56.818 55.803 -0.027 0.000 0.838 185 Q CB -0.094 28.641 28.738 -0.005 0.000 0.906 185 Q HN 0.437 nan 8.270 nan 0.000 0.444 186 K N 0.339 120.712 120.400 -0.046 0.000 2.103 186 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 186 K C 1.583 178.139 176.600 -0.074 0.000 1.048 186 K CA 1.206 57.464 56.287 -0.048 0.000 0.930 186 K CB 0.177 32.653 32.500 -0.039 0.000 0.716 186 K HN 0.129 nan 8.250 nan 0.000 0.444 187 M N 0.622 120.140 119.600 -0.138 0.000 2.556 187 M HA 0.000 4.479 4.480 -0.002 0.000 0.245 187 M C 0.299 176.520 176.300 -0.131 0.000 1.128 187 M CA 0.469 55.660 55.300 -0.182 0.000 1.069 187 M CB -0.973 31.366 32.600 -0.435 0.000 1.469 187 M HN 0.330 nan 8.290 nan 0.000 0.494 188 N N 1.792 120.429 118.700 -0.104 0.000 2.758 188 N HA -0.146 4.593 4.740 -0.002 0.000 0.248 188 N C -0.819 174.663 175.510 -0.047 0.000 1.076 188 N CA -0.200 52.819 53.050 -0.051 0.000 0.696 188 N CB -0.306 38.164 38.487 -0.027 0.000 0.979 188 N HN 0.128 nan 8.380 nan 0.000 0.550 189 I N 1.718 122.233 120.570 -0.093 0.000 2.668 189 I HA -0.086 4.082 4.170 -0.002 0.000 0.285 189 I C 1.653 177.860 176.117 0.149 0.000 1.168 189 I CA 0.797 62.065 61.300 -0.053 0.000 1.424 189 I CB 1.215 39.097 38.000 -0.196 0.000 1.377 189 I HN 0.357 nan 8.210 nan 0.000 0.560 190 Q N 4.615 124.492 119.800 0.129 0.000 2.402 190 Q HA 0.398 4.737 4.340 -0.002 0.000 0.231 190 Q C 0.228 176.296 176.000 0.114 0.000 0.888 190 Q CA 0.408 56.268 55.803 0.095 0.000 0.938 190 Q CB 1.031 29.782 28.738 0.022 0.000 1.086 190 Q HN 0.769 nan 8.270 nan 0.000 0.543 191 A N 0.579 123.544 122.820 0.241 0.000 2.604 191 A HA 0.598 4.916 4.320 -0.002 0.000 0.295 191 A C -0.766 176.970 177.584 0.253 0.000 1.067 191 A CA -0.524 51.664 52.037 0.251 0.000 0.683 191 A CB 1.129 20.195 19.000 0.110 0.000 1.281 191 A HN 0.061 nan 8.150 nan 0.000 0.407 192 T N 0.428 115.133 114.554 0.252 0.000 2.859 192 T HA 0.829 5.178 4.350 -0.002 0.000 0.281 192 T C -2.914 171.709 174.700 -0.128 0.000 1.005 192 T CA -2.060 60.087 62.100 0.079 0.000 1.025 192 T CB 1.625 70.565 68.868 0.120 0.000 0.977 192 T HN 0.428 nan 8.240 nan 0.000 0.458 193 P HA 0.356 nan 4.420 nan 0.000 0.282 193 P C -0.711 176.518 177.300 -0.119 0.000 1.249 193 P CA -0.368 62.569 63.100 -0.271 0.000 0.806 193 P CB 0.733 32.127 31.700 -0.511 0.000 0.984 194 T N 3.771 118.328 114.554 0.006 0.000 2.758 194 T HA 0.440 4.788 4.350 -0.002 0.000 0.285 194 T C 0.115 174.906 174.700 0.152 0.000 0.981 194 T CA -0.323 61.820 62.100 0.071 0.000 0.965 194 T CB 0.204 69.109 68.868 0.062 0.000 0.927 194 T HN 0.172 nan 8.240 nan 0.000 0.448 195 I N 3.660 124.283 120.570 0.089 0.000 2.377 195 I HA 0.376 4.544 4.170 -0.002 0.000 0.293 195 I C -0.478 175.705 176.117 0.110 0.000 0.987 195 I CA -1.063 60.325 61.300 0.146 0.000 1.185 195 I CB 0.844 38.944 38.000 0.167 0.000 1.341 195 I HN 0.643 nan 8.210 nan 0.000 0.455 196 Y N 4.313 124.688 120.300 0.124 0.000 2.360 196 Y HA 0.501 5.049 4.550 -0.002 0.000 0.337 196 Y C 0.190 176.138 175.900 0.080 0.000 1.039 196 Y CA -0.827 57.332 58.100 0.098 0.000 1.109 196 Y CB 2.152 40.681 38.460 0.114 0.000 1.201 196 Y HN 0.199 nan 8.280 nan 0.000 0.458 197 V N 5.134 125.156 119.914 0.180 0.000 2.326 197 V HA 0.217 4.336 4.120 -0.002 0.000 0.281 197 V C -0.007 176.149 176.094 0.103 0.000 1.015 197 V CA -1.033 61.336 62.300 0.114 0.000 0.823 197 V CB 0.420 32.273 31.823 0.049 0.000 1.009 197 V HN 1.003 nan 8.190 nan 0.000 0.436 198 N N 4.243 123.000 118.700 0.095 0.000 1.150 198 N HA -0.277 4.461 4.740 -0.002 0.000 0.130 198 N C 1.018 176.614 175.510 0.145 0.000 0.650 198 N CA 2.150 55.250 53.050 0.084 0.000 0.910 198 N CB -0.598 37.916 38.487 0.046 0.000 1.255 198 N HN 0.972 nan 8.380 nan 0.000 0.537 199 D N 0.987 121.459 120.400 0.120 0.000 2.340 199 D HA 0.018 4.657 4.640 -0.002 0.000 0.220 199 D C -0.252 176.150 176.300 0.170 0.000 1.039 199 D CA 0.692 54.789 54.000 0.163 0.000 0.866 199 D CB -0.037 40.818 40.800 0.092 0.000 0.913 199 D HN 0.209 nan 8.370 nan 0.000 0.523 200 K N 0.916 121.382 120.400 0.110 0.000 2.227 200 K HA 0.347 4.665 4.320 -0.002 0.000 0.280 200 K C -0.379 176.152 176.600 -0.115 0.000 1.041 200 K CA -0.884 55.409 56.287 0.010 0.000 0.905 200 K CB 2.466 34.965 32.500 -0.002 0.000 1.068 200 K HN -0.094 nan 8.250 nan 0.000 0.470 201 V N 4.797 124.562 119.914 -0.248 0.000 2.385 201 V HA 0.171 4.289 4.120 -0.002 0.000 0.269 201 V C 0.642 176.600 176.094 -0.226 0.000 1.043 201 V CA -0.842 61.171 62.300 -0.478 0.000 0.906 201 V CB 0.699 32.230 31.823 -0.487 0.000 0.995 201 V HN 0.508 nan 8.190 nan 0.000 0.467 202 I N 5.375 125.842 120.570 -0.173 0.000 2.471 202 I HA 0.173 4.342 4.170 -0.002 0.000 0.286 202 I C 1.354 177.455 176.117 -0.026 0.000 1.079 202 I CA 0.265 61.538 61.300 -0.046 0.000 1.398 202 I CB 0.809 38.835 38.000 0.043 0.000 1.403 202 I HN 0.718 nan 8.210 nan 0.000 0.530 203 K N 3.841 124.236 120.400 -0.009 0.000 2.116 203 K HA -0.061 4.258 4.320 -0.002 0.000 0.203 203 K C 0.618 177.247 176.600 0.048 0.000 1.052 203 K CA 0.925 57.216 56.287 0.006 0.000 0.952 203 K CB 0.062 32.560 32.500 -0.004 0.000 0.729 203 K HN 0.412 nan 8.250 nan 0.000 0.446 204 N N 0.402 119.130 118.700 0.047 0.000 2.531 204 N HA 0.055 4.794 4.740 -0.002 0.000 0.268 204 N C 0.240 175.771 175.510 0.035 0.000 1.023 204 N CA -0.757 52.310 53.050 0.028 0.000 0.896 204 N CB 0.688 39.149 38.487 -0.043 0.000 1.233 204 N HN 0.001 nan 8.380 nan 0.000 0.512 205 F N 2.637 122.655 119.950 0.114 0.000 2.250 205 F HA 0.057 4.583 4.527 -0.002 0.000 0.301 205 F C 1.458 177.429 175.800 0.285 0.000 1.077 205 F CA 1.218 59.338 58.000 0.199 0.000 1.348 205 F CB -0.308 38.780 39.000 0.146 0.000 1.040 205 F HN 0.415 nan 8.300 nan 0.000 0.509 206 A N -0.672 121.584 122.820 -0.939 0.000 2.218 206 A HA 0.028 4.346 4.320 -0.002 0.000 0.209 206 A C 0.539 178.014 177.584 -0.181 0.000 1.168 206 A CA 0.403 52.077 52.037 -0.605 0.000 0.804 206 A CB -0.624 17.857 19.000 -0.865 0.000 0.834 206 A HN 0.346 nan 8.150 nan 0.000 0.482 207 D N -0.678 119.658 120.400 -0.107 0.000 2.453 207 D HA 0.110 4.748 4.640 -0.002 0.000 0.223 207 D C 0.455 176.813 176.300 0.097 0.000 1.183 207 D CA -0.473 53.525 54.000 -0.004 0.000 0.933 207 D CB -0.048 40.738 40.800 -0.023 0.000 1.038 207 D HN 0.330 nan 8.370 nan 0.000 0.513 208 Y N 3.030 123.330 120.300 -0.000 0.000 2.421 208 Y HA -0.123 4.425 4.550 -0.002 0.000 0.292 208 Y C 1.581 177.508 175.900 0.045 0.000 1.136 208 Y CA 1.488 59.609 58.100 0.035 0.000 1.255 208 Y CB -0.047 38.422 38.460 0.015 0.000 0.991 208 Y HN 0.443 nan 8.280 nan 0.000 0.552 209 D N -0.133 120.232 120.400 -0.058 0.000 2.097 209 D HA -0.235 4.404 4.640 -0.002 0.000 0.195 209 D C 2.180 178.402 176.300 -0.129 0.000 0.989 209 D CA 1.805 55.732 54.000 -0.121 0.000 0.827 209 D CB -0.300 40.475 40.800 -0.042 0.000 0.966 209 D HN 0.519 nan 8.370 nan 0.000 0.456 210 E N -0.385 119.775 120.200 -0.066 0.000 2.085 210 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 210 E C 2.297 178.863 176.600 -0.057 0.000 0.994 210 E CA 0.925 57.298 56.400 -0.046 0.000 0.801 210 E CB -0.112 29.581 29.700 -0.012 0.000 0.743 210 E HN 0.448 nan 8.360 nan 0.000 0.453 211 I N 0.596 121.133 120.570 -0.055 0.000 2.233 211 I HA -0.239 3.929 4.170 -0.002 0.000 0.243 211 I C 2.741 178.774 176.117 -0.141 0.000 1.093 211 I CA 1.003 62.293 61.300 -0.017 0.000 1.380 211 I CB -0.250 37.852 38.000 0.169 0.000 1.067 211 I HN 0.074 nan 8.210 nan 0.000 0.413 212 K N 1.188 121.376 120.400 -0.354 0.000 2.002 212 K HA -0.212 4.107 4.320 -0.002 0.000 0.209 212 K C 1.964 178.485 176.600 -0.131 0.000 1.048 212 K CA 1.664 57.792 56.287 -0.265 0.000 0.930 212 K CB -0.026 32.178 32.500 -0.493 0.000 0.714 212 K HN 0.284 nan 8.250 nan 0.000 0.438 213 E N -0.549 119.576 120.200 -0.125 0.000 2.204 213 E HA -0.123 4.226 4.350 -0.002 0.000 0.195 213 E C 1.746 178.301 176.600 -0.075 0.000 0.990 213 E CA 1.413 57.770 56.400 -0.073 0.000 0.821 213 E CB 0.110 29.775 29.700 -0.058 0.000 0.750 213 E HN 0.384 nan 8.360 nan 0.000 0.477 214 T N 0.954 115.456 114.554 -0.087 0.000 2.896 214 T HA -0.025 4.323 4.350 -0.002 0.000 0.263 214 T C 1.962 176.596 174.700 -0.109 0.000 1.050 214 T CA 0.505 62.562 62.100 -0.073 0.000 1.140 214 T CB -0.046 68.794 68.868 -0.047 0.000 0.877 214 T HN 0.081 nan 8.240 nan 0.000 0.457 215 I N 1.168 121.621 120.570 -0.195 0.000 2.226 215 I HA -0.171 3.997 4.170 -0.002 0.000 0.245 215 I C 2.564 178.510 176.117 -0.285 0.000 1.100 215 I CA 1.443 62.542 61.300 -0.335 0.000 1.374 215 I CB -0.289 37.265 38.000 -0.743 0.000 1.057 215 I HN 0.279 nan 8.210 nan 0.000 0.413 216 E N 0.393 120.470 120.200 -0.206 0.000 2.106 216 E HA -0.234 4.114 4.350 -0.002 0.000 0.192 216 E C 2.133 178.707 176.600 -0.044 0.000 0.984 216 E CA 0.889 57.247 56.400 -0.070 0.000 0.806 216 E CB 0.006 29.718 29.700 0.019 0.000 0.750 216 E HN 0.320 nan 8.360 nan 0.000 0.458 217 K N 0.713 121.083 120.400 -0.050 0.000 2.057 217 K HA -0.155 4.163 4.320 -0.002 0.000 0.206 217 K C 1.936 178.518 176.600 -0.030 0.000 1.050 217 K CA 1.017 57.285 56.287 -0.031 0.000 0.935 217 K CB 0.226 32.708 32.500 -0.029 0.000 0.715 217 K HN -0.047 nan 8.250 nan 0.000 0.439 218 E N 0.834 121.008 120.200 -0.044 0.000 2.110 218 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 218 E C 2.019 178.601 176.600 -0.029 0.000 0.988 218 E CA 0.839 57.219 56.400 -0.034 0.000 0.804 218 E CB -0.099 29.576 29.700 -0.041 0.000 0.745 218 E HN 0.358 nan 8.360 nan 0.000 0.458 219 L N 0.424 121.622 121.223 -0.042 0.000 2.201 219 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 219 L C 2.354 179.224 176.870 -0.000 0.000 1.105 219 L CA 0.866 55.694 54.840 -0.020 0.000 0.775 219 L CB -0.088 41.961 42.059 -0.017 0.000 0.913 219 L HN 0.004 nan 8.230 nan 0.000 0.440 220 K N -0.147 120.252 120.400 -0.002 0.000 2.007 220 K HA 0.040 4.358 4.320 -0.002 0.000 0.206 220 K C 0.832 177.434 176.600 0.004 0.000 1.047 220 K CA 1.087 57.376 56.287 0.004 0.000 0.937 220 K CB -0.257 32.245 32.500 0.002 0.000 0.718 220 K HN 0.278 nan 8.250 nan 0.000 0.438 221 G N 0.000 108.800 108.800 0.000 0.000 5.446 221 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 221 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 221 G CA 0.000 45.101 45.100 0.002 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925