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 2vx2_1_F DATA FIRST_RESID 47 DATA SEQUENCE PTSARQLDGI RNIVLSNPKK RNTLSLAMLK SLQSDILHDA DSNDLKVIII DATA SEQUENCE SAEGPVFSSG HDLKELTEEQ GRDYHAEVFQ TCSKVMMHIR NHPVPVIAMV DATA SEQUENCE NGLATAAGCQ LVASCDIAVA SDKSSFATPG VNVGLFCSTP GVALARAVPR DATA SEQUENCE KVALEMLFTG EPISAQEALL HGLLSKVVPE AELQEETMRI ARKIASLSRP DATA SEQUENCE VVSLGKATFY KQLPQDLGTA YYLTSQAMVD NLALRDGQEG ITAFLQKRKP DATA SEQUENCE VWSH 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 47 P HA 0.000 nan 4.420 nan 0.000 0.216 47 P C 0.000 177.275 177.300 -0.042 0.000 1.155 47 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 47 P CB 0.000 31.686 31.700 -0.024 0.000 0.726 48 T N 0.141 114.670 114.554 -0.040 0.000 2.888 48 T HA 0.705 5.055 4.350 -0.000 0.000 0.284 48 T C -0.172 174.502 174.700 -0.042 0.000 1.017 48 T CA -0.292 61.780 62.100 -0.047 0.000 1.022 48 T CB 2.032 70.873 68.868 -0.046 0.000 1.013 48 T HN 0.209 nan 8.240 nan 0.000 0.465 49 S N 1.003 116.677 115.700 -0.043 0.000 2.474 49 S HA 0.706 5.176 4.470 -0.000 0.000 0.321 49 S C -0.143 174.431 174.600 -0.044 0.000 1.080 49 S CA -1.030 57.145 58.200 -0.042 0.000 1.106 49 S CB 0.875 64.053 63.200 -0.036 0.000 0.984 49 S HN 1.199 nan 8.310 nan 0.000 0.464 50 A N 4.128 126.916 122.820 -0.054 0.000 2.260 50 A HA 0.729 5.049 4.320 -0.000 0.000 0.308 50 A C 0.372 177.921 177.584 -0.058 0.000 1.254 50 A CA -0.987 51.015 52.037 -0.058 0.000 0.874 50 A CB 0.431 19.384 19.000 -0.078 0.000 1.153 50 A HN 1.000 nan 8.150 nan 0.000 0.527 51 R N 2.019 122.494 120.500 -0.042 0.000 2.750 51 R HA 0.700 5.040 4.340 -0.000 0.000 0.281 51 R C -1.035 175.250 176.300 -0.025 0.000 0.972 51 R CA -0.691 55.389 56.100 -0.035 0.000 0.912 51 R CB 1.400 31.685 30.300 -0.025 0.000 1.187 51 R HN 0.619 nan 8.270 nan 0.000 0.464 52 Q N 2.734 122.522 119.800 -0.020 0.000 2.337 52 Q HA 0.479 4.819 4.340 -0.000 0.000 0.260 52 Q C -1.945 174.053 176.000 -0.003 0.000 0.982 52 Q CA -0.454 55.344 55.803 -0.009 0.000 0.734 52 Q CB 1.922 30.659 28.738 -0.002 0.000 1.272 52 Q HN 0.670 nan 8.270 nan 0.000 0.461 53 L N 2.202 123.425 121.223 -0.000 0.000 2.305 53 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 53 L C 0.081 176.955 176.870 0.007 0.000 1.013 53 L CA -0.333 54.510 54.840 0.004 0.000 0.819 53 L CB 1.176 43.238 42.059 0.004 0.000 1.227 53 L HN 0.857 nan 8.230 nan 0.000 0.417 54 D N 2.692 123.098 120.400 0.010 0.000 2.873 54 D HA -0.098 4.542 4.640 -0.000 0.000 0.228 54 D C 1.249 177.556 176.300 0.011 0.000 1.122 54 D CA 2.296 56.305 54.000 0.015 0.000 0.758 54 D CB -1.253 39.559 40.800 0.020 0.000 1.094 54 D HN 2.186 nan 8.370 nan 0.000 0.434 55 G N -0.721 108.080 108.800 0.002 0.000 2.212 55 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.266 55 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.266 55 G C 0.424 175.322 174.900 -0.004 0.000 0.978 55 G CA 0.383 45.478 45.100 -0.008 0.000 0.632 55 G HN 0.553 nan 8.290 nan 0.000 0.537 56 I N 1.430 122.001 120.570 0.000 0.000 2.291 56 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 56 I C 0.773 176.887 176.117 -0.004 0.000 1.050 56 I CA -0.671 60.628 61.300 -0.002 0.000 1.245 56 I CB 1.171 39.172 38.000 0.002 0.000 1.405 56 I HN 0.117 nan 8.210 nan 0.000 0.478 57 R N 6.459 126.953 120.500 -0.009 0.000 2.254 57 R HA 0.257 4.596 4.340 -0.000 0.000 0.318 57 R C -0.482 175.808 176.300 -0.017 0.000 1.031 57 R CA -0.305 55.787 56.100 -0.013 0.000 0.905 57 R CB 0.784 31.077 30.300 -0.013 0.000 1.050 57 R HN 0.677 nan 8.270 nan 0.000 0.456 58 N N 6.324 125.015 118.700 -0.015 0.000 2.479 58 N HA 0.203 4.942 4.740 -0.000 0.000 0.261 58 N C -0.952 174.547 175.510 -0.018 0.000 0.979 58 N CA -0.488 52.555 53.050 -0.012 0.000 0.930 58 N CB 0.882 39.365 38.487 -0.005 0.000 1.172 58 N HN 0.524 nan 8.380 nan 0.000 0.499 59 I N 3.778 124.338 120.570 -0.017 0.000 2.297 59 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 59 I C -0.158 175.944 176.117 -0.026 0.000 1.033 59 I CA -0.810 60.475 61.300 -0.024 0.000 1.253 59 I CB 1.352 39.337 38.000 -0.024 0.000 1.396 59 I HN 0.113 nan 8.210 nan 0.000 0.476 60 V N 7.171 127.063 119.914 -0.037 0.000 2.398 60 V HA 0.251 4.371 4.120 -0.000 0.000 0.286 60 V C 0.130 176.176 176.094 -0.080 0.000 1.026 60 V CA -0.797 61.473 62.300 -0.050 0.000 0.868 60 V CB 1.639 33.439 31.823 -0.038 0.000 0.982 60 V HN 0.385 nan 8.190 nan 0.000 0.443 61 L N 4.820 125.964 121.223 -0.133 0.000 2.456 61 L HA 0.235 4.575 4.340 -0.000 0.000 0.277 61 L C 0.903 177.701 176.870 -0.119 0.000 1.124 61 L CA 0.777 55.522 54.840 -0.159 0.000 0.880 61 L CB 0.495 42.383 42.059 -0.285 0.000 1.192 61 L HN 0.755 nan 8.230 nan 0.000 0.463 62 S N 1.600 117.249 115.700 -0.084 0.000 2.457 62 S HA 0.252 4.722 4.470 -0.000 0.000 0.237 62 S C 0.501 175.070 174.600 -0.053 0.000 1.213 62 S CA -0.558 57.606 58.200 -0.061 0.000 1.218 62 S CB -0.344 62.828 63.200 -0.046 0.000 0.922 62 S HN 0.549 nan 8.310 nan 0.000 0.488 63 N N 2.499 121.162 118.700 -0.061 0.000 2.644 63 N HA 0.287 5.027 4.740 -0.000 0.000 0.313 63 N C -1.946 173.536 175.510 -0.047 0.000 1.863 63 N CA -2.080 50.941 53.050 -0.047 0.000 0.918 63 N CB 0.766 39.227 38.487 -0.043 0.000 1.320 63 N HN 0.127 nan 8.380 nan 0.000 0.490 64 P HA -0.151 nan 4.420 nan 0.000 0.219 64 P C 1.168 178.451 177.300 -0.029 0.000 1.146 64 P CA 1.294 64.370 63.100 -0.039 0.000 0.808 64 P CB 0.249 31.929 31.700 -0.033 0.000 0.779 65 K N 0.596 120.981 120.400 -0.024 0.000 2.362 65 K HA -0.054 4.266 4.320 -0.000 0.000 0.200 65 K C 1.820 178.410 176.600 -0.016 0.000 1.046 65 K CA 1.240 57.517 56.287 -0.018 0.000 0.952 65 K CB -1.025 31.466 32.500 -0.015 0.000 0.753 65 K HN 0.171 nan 8.250 nan 0.000 0.466 66 K N 0.103 120.491 120.400 -0.020 0.000 2.758 66 K HA 0.285 4.605 4.320 -0.000 0.000 0.208 66 K C -0.212 176.373 176.600 -0.024 0.000 1.091 66 K CA -0.126 56.151 56.287 -0.017 0.000 1.059 66 K CB -0.007 32.484 32.500 -0.013 0.000 0.801 66 K HN 0.585 nan 8.250 nan 0.000 0.470 67 R N 1.257 121.740 120.500 -0.029 0.000 3.741 67 R HA -0.204 4.136 4.340 -0.000 0.000 0.292 67 R C -0.627 175.640 176.300 -0.056 0.000 1.176 67 R CA 0.661 56.740 56.100 -0.035 0.000 0.794 67 R CB -1.963 28.323 30.300 -0.024 0.000 1.213 67 R HN 0.494 nan 8.270 nan 0.000 0.494 68 N N -0.795 117.863 118.700 -0.069 0.000 2.727 68 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 68 N C 0.002 175.456 175.510 -0.094 0.000 1.048 68 N CA 1.903 54.890 53.050 -0.104 0.000 0.714 68 N CB -0.880 37.502 38.487 -0.175 0.000 0.959 68 N HN 0.484 nan 8.380 nan 0.000 0.544 69 T N 0.182 114.704 114.554 -0.054 0.000 2.930 69 T HA 0.255 4.605 4.350 -0.000 0.000 0.306 69 T C 1.092 175.774 174.700 -0.030 0.000 1.045 69 T CA -0.316 61.763 62.100 -0.035 0.000 1.134 69 T CB 0.366 69.231 68.868 -0.005 0.000 0.961 69 T HN 0.220 nan 8.240 nan 0.000 0.545 70 L N 5.614 126.818 121.223 -0.032 0.000 2.437 70 L HA 0.208 4.548 4.340 -0.000 0.000 0.243 70 L C 1.325 178.259 176.870 0.107 0.000 1.346 70 L CA -0.680 54.161 54.840 0.001 0.000 1.233 70 L CB -0.797 41.218 42.059 -0.075 0.000 1.436 70 L HN 0.719 nan 8.230 nan 0.000 0.416 71 S N -0.299 115.437 115.700 0.060 0.000 2.626 71 S HA 0.110 4.580 4.470 -0.000 0.000 0.257 71 S C 1.036 175.655 174.600 0.032 0.000 1.288 71 S CA -0.704 57.532 58.200 0.060 0.000 0.980 71 S CB 1.254 64.483 63.200 0.048 0.000 0.975 71 S HN 0.358 nan 8.310 nan 0.000 0.577 72 L N 0.942 122.168 121.223 0.005 0.000 2.042 72 L HA 0.026 4.366 4.340 -0.000 0.000 0.210 72 L C 2.608 179.479 176.870 0.001 0.000 1.076 72 L CA 2.332 57.148 54.840 -0.040 0.000 0.749 72 L CB -1.503 40.505 42.059 -0.085 0.000 0.893 72 L HN 0.912 nan 8.230 nan 0.000 0.432 73 A N -1.231 121.603 122.820 0.025 0.000 1.930 73 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 73 A C 2.278 179.868 177.584 0.009 0.000 1.175 73 A CA 1.929 53.978 52.037 0.020 0.000 0.627 73 A CB -0.602 18.413 19.000 0.025 0.000 0.815 73 A HN 0.518 nan 8.150 nan 0.000 0.443 74 M N -0.185 119.420 119.600 0.007 0.000 2.132 74 M HA 0.020 4.500 4.480 -0.000 0.000 0.263 74 M C 1.816 178.116 176.300 -0.000 0.000 1.065 74 M CA 1.525 56.821 55.300 -0.006 0.000 1.122 74 M CB -0.628 31.962 32.600 -0.016 0.000 1.365 74 M HN 0.337 nan 8.290 nan 0.000 0.411 75 L N -0.432 120.799 121.223 0.014 0.000 2.017 75 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 75 L C 2.387 179.273 176.870 0.026 0.000 1.073 75 L CA 1.490 56.346 54.840 0.026 0.000 0.745 75 L CB -0.794 41.286 42.059 0.035 0.000 0.894 75 L HN 0.276 nan 8.230 nan 0.000 0.432 76 K N -0.735 119.676 120.400 0.017 0.000 2.057 76 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 76 K C 2.441 179.052 176.600 0.019 0.000 1.049 76 K CA 1.555 57.855 56.287 0.020 0.000 0.931 76 K CB -0.240 32.268 32.500 0.014 0.000 0.714 76 K HN 0.119 nan 8.250 nan 0.000 0.440 77 S N 1.170 116.876 115.700 0.010 0.000 2.348 77 S HA -0.143 4.327 4.470 -0.000 0.000 0.221 77 S C 1.929 176.530 174.600 0.003 0.000 1.033 77 S CA 1.050 59.252 58.200 0.003 0.000 1.010 77 S CB -0.248 62.948 63.200 -0.008 0.000 0.891 77 S HN 0.227 nan 8.310 nan 0.000 0.442 78 L N 2.049 123.274 121.223 0.003 0.000 1.989 78 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 78 L C 2.554 179.441 176.870 0.028 0.000 1.071 78 L CA 2.563 57.408 54.840 0.007 0.000 0.749 78 L CB -1.130 40.933 42.059 0.007 0.000 0.890 78 L HN 0.484 nan 8.230 nan 0.000 0.431 79 Q N -1.307 118.520 119.800 0.045 0.000 2.112 79 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 79 Q C 2.360 178.377 176.000 0.028 0.000 0.987 79 Q CA 2.339 58.179 55.803 0.061 0.000 0.858 79 Q CB -0.255 28.532 28.738 0.082 0.000 0.905 79 Q HN 0.608 nan 8.270 nan 0.000 0.420 80 S N 0.100 115.817 115.700 0.028 0.000 2.356 80 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 80 S C 1.342 175.977 174.600 0.057 0.000 1.032 80 S CA 1.506 59.727 58.200 0.036 0.000 1.005 80 S CB -0.275 62.945 63.200 0.033 0.000 0.867 80 S HN 0.477 nan 8.310 nan 0.000 0.449 81 D N 0.895 121.313 120.400 0.030 0.000 2.178 81 D HA -0.001 4.639 4.640 -0.000 0.000 0.202 81 D C 1.864 178.192 176.300 0.047 0.000 0.974 81 D CA 0.737 54.748 54.000 0.017 0.000 0.841 81 D CB -0.267 40.523 40.800 -0.017 0.000 0.953 81 D HN 0.415 nan 8.370 nan 0.000 0.478 82 I N 0.524 121.121 120.570 0.044 0.000 2.202 82 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 82 I C 2.305 178.519 176.117 0.162 0.000 1.091 82 I CA 0.814 62.150 61.300 0.060 0.000 1.368 82 I CB -0.028 38.008 38.000 0.061 0.000 1.058 82 I HN -0.043 nan 8.210 nan 0.000 0.410 83 L N -0.680 120.594 121.223 0.085 0.000 2.313 83 L HA -0.081 4.259 4.340 -0.000 0.000 0.214 83 L C 1.004 177.902 176.870 0.047 0.000 1.119 83 L CA 0.044 54.896 54.840 0.020 0.000 0.809 83 L CB -0.662 41.325 42.059 -0.120 0.000 0.933 83 L HN 0.271 nan 8.230 nan 0.000 0.449 84 H N 1.011 120.082 119.070 0.002 0.000 3.107 84 H HA -0.090 4.466 4.556 -0.000 0.000 0.301 84 H C 0.050 175.383 175.328 0.007 0.000 0.981 84 H CA 0.338 56.384 56.048 -0.002 0.000 1.443 84 H CB 0.093 29.856 29.762 0.000 0.000 1.479 84 H HN 0.105 nan 8.280 nan 0.000 0.564 85 D N 2.469 122.719 120.400 -0.249 0.000 2.792 85 D HA -0.280 4.360 4.640 -0.000 0.000 0.231 85 D C 1.175 177.470 176.300 -0.009 0.000 1.160 85 D CA 0.812 54.744 54.000 -0.113 0.000 0.697 85 D CB -0.922 39.871 40.800 -0.010 0.000 1.070 85 D HN 0.752 nan 8.370 nan 0.000 0.426 86 A N -0.145 122.662 122.820 -0.020 0.000 1.997 86 A HA -0.281 4.039 4.320 -0.000 0.000 0.221 86 A C 1.981 179.525 177.584 -0.066 0.000 1.172 86 A CA 1.913 53.926 52.037 -0.039 0.000 0.645 86 A CB -0.077 18.800 19.000 -0.206 0.000 0.813 86 A HN 0.397 nan 8.150 nan 0.000 0.454 87 D N -0.489 119.870 120.400 -0.069 0.000 2.289 87 D HA 0.026 4.666 4.640 -0.000 0.000 0.207 87 D C 0.811 177.094 176.300 -0.029 0.000 0.966 87 D CA 0.532 54.499 54.000 -0.054 0.000 0.868 87 D CB -0.067 40.700 40.800 -0.055 0.000 0.943 87 D HN 0.335 nan 8.370 nan 0.000 0.514 88 S N 1.118 116.806 115.700 -0.020 0.000 2.575 88 S HA -0.065 4.405 4.470 -0.000 0.000 0.295 88 S C 1.214 175.802 174.600 -0.021 0.000 1.267 88 S CA -0.333 57.860 58.200 -0.012 0.000 1.074 88 S CB 0.351 63.553 63.200 0.003 0.000 0.829 88 S HN 0.073 nan 8.310 nan 0.000 0.497 89 N N 4.055 122.736 118.700 -0.032 0.000 2.512 89 N HA -0.056 4.684 4.740 -0.000 0.000 0.183 89 N C 0.930 176.362 175.510 -0.129 0.000 1.073 89 N CA 0.503 53.506 53.050 -0.077 0.000 0.911 89 N CB -0.152 38.306 38.487 -0.047 0.000 0.964 89 N HN 0.651 nan 8.380 nan 0.000 0.447 90 D N 0.527 120.887 120.400 -0.066 0.000 2.178 90 D HA -0.078 4.562 4.640 -0.000 0.000 0.202 90 D C 0.599 176.872 176.300 -0.046 0.000 0.974 90 D CA 0.284 54.252 54.000 -0.053 0.000 0.841 90 D CB 0.075 40.868 40.800 -0.012 0.000 0.953 90 D HN 0.142 nan 8.370 nan 0.000 0.478 91 L N 1.416 122.626 121.223 -0.022 0.000 2.360 91 L HA 0.057 4.397 4.340 -0.000 0.000 0.276 91 L C 0.878 177.736 176.870 -0.019 0.000 1.121 91 L CA 0.408 55.248 54.840 0.001 0.000 0.845 91 L CB 0.684 42.772 42.059 0.049 0.000 1.143 91 L HN -0.313 nan 8.230 nan 0.000 0.452 92 K N 3.886 124.275 120.400 -0.018 0.000 2.462 92 K HA 0.378 4.698 4.320 -0.000 0.000 0.201 92 K C -0.627 175.968 176.600 -0.008 0.000 1.268 92 K CA 0.294 56.565 56.287 -0.027 0.000 0.933 92 K CB 0.809 33.287 32.500 -0.037 0.000 1.162 92 K HN 0.407 nan 8.250 nan 0.000 0.527 93 V N 1.072 120.980 119.914 -0.010 0.000 3.204 93 V HA 0.493 4.613 4.120 -0.000 0.000 0.298 93 V C -1.803 174.269 176.094 -0.037 0.000 1.328 93 V CA -0.962 61.326 62.300 -0.021 0.000 1.035 93 V CB 2.545 34.357 31.823 -0.018 0.000 1.095 93 V HN 0.040 nan 8.190 nan 0.000 0.442 94 I N 5.008 125.538 120.570 -0.066 0.000 2.465 94 I HA 0.538 4.708 4.170 -0.000 0.000 0.291 94 I C -0.905 175.185 176.117 -0.044 0.000 1.014 94 I CA -0.596 60.658 61.300 -0.076 0.000 1.093 94 I CB 1.972 39.877 38.000 -0.160 0.000 1.267 94 I HN 0.428 nan 8.210 nan 0.000 0.431 95 I N 6.875 127.433 120.570 -0.021 0.000 2.355 95 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 95 I C -0.333 175.798 176.117 0.022 0.000 0.999 95 I CA -0.450 60.854 61.300 0.006 0.000 1.163 95 I CB 1.549 39.557 38.000 0.014 0.000 1.316 95 I HN 0.349 nan 8.210 nan 0.000 0.454 96 I N 6.363 126.966 120.570 0.055 0.000 2.337 96 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 96 I C 0.503 176.732 176.117 0.187 0.000 1.046 96 I CA 0.291 61.649 61.300 0.096 0.000 1.324 96 I CB 0.585 38.661 38.000 0.127 0.000 1.409 96 I HN 0.656 nan 8.210 nan 0.000 0.494 97 S N 4.893 120.666 115.700 0.122 0.000 2.798 97 S HA 0.957 5.427 4.470 -0.000 0.000 0.312 97 S C -0.490 174.111 174.600 0.002 0.000 1.122 97 S CA -0.902 57.391 58.200 0.153 0.000 0.949 97 S CB 2.209 65.460 63.200 0.085 0.000 1.235 97 S HN 0.669 nan 8.310 nan 0.000 0.552 98 A N -0.584 122.236 122.820 0.000 0.000 2.515 98 A HA 0.829 5.149 4.320 -0.000 0.000 0.298 98 A C -0.399 177.160 177.584 -0.042 0.000 1.059 98 A CA -0.372 51.592 52.037 -0.122 0.000 0.698 98 A CB 0.759 19.570 19.000 -0.316 0.000 1.289 98 A HN 1.275 nan 8.150 nan 0.000 0.404 99 E N 0.108 120.271 120.200 -0.062 0.000 2.313 99 E HA 0.627 4.977 4.350 -0.000 0.000 0.276 99 E C 0.820 177.400 176.600 -0.034 0.000 1.031 99 E CA 0.314 56.692 56.400 -0.036 0.000 0.857 99 E CB 0.714 30.392 29.700 -0.037 0.000 1.040 99 E HN 2.690 nan 8.360 nan 0.000 0.408 100 G N 2.001 110.791 108.800 -0.017 0.000 2.710 100 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.668 100 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.668 100 G C -1.663 173.233 174.900 -0.006 0.000 1.320 100 G CA -0.091 45.000 45.100 -0.015 0.000 0.860 100 G HN 0.856 nan 8.290 nan 0.000 0.538 101 P HA 0.305 nan 4.420 nan 0.000 0.249 101 P C 0.173 177.469 177.300 -0.007 0.000 1.229 101 P CA 0.390 63.486 63.100 -0.006 0.000 0.788 101 P CB 0.443 32.136 31.700 -0.011 0.000 1.072 102 V N 1.199 121.110 119.914 -0.004 0.000 2.409 102 V HA 0.171 4.291 4.120 -0.000 0.000 0.291 102 V C 1.075 177.189 176.094 0.033 0.000 1.020 102 V CA -0.661 61.642 62.300 0.005 0.000 0.848 102 V CB 1.293 33.107 31.823 -0.014 0.000 0.990 102 V HN -0.086 nan 8.190 nan 0.000 0.430 103 F N 3.877 123.783 119.950 -0.074 0.000 2.069 103 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 103 F C 1.182 176.957 175.800 -0.042 0.000 1.113 103 F CA 2.046 60.014 58.000 -0.053 0.000 1.214 103 F CB 0.401 39.367 39.000 -0.056 0.000 0.978 103 F HN 0.548 nan 8.300 nan 0.000 0.474 104 S N -1.755 113.966 115.700 0.035 0.000 2.556 104 S HA 0.303 4.773 4.470 -0.000 0.000 0.280 104 S C 0.191 174.800 174.600 0.014 0.000 1.141 104 S CA -0.218 57.947 58.200 -0.058 0.000 0.883 104 S CB 0.915 64.037 63.200 -0.129 0.000 1.103 104 S HN 0.327 nan 8.310 nan 0.000 0.453 105 S N 2.214 117.901 115.700 -0.022 0.000 2.575 105 S HA 0.553 5.023 4.470 -0.000 0.000 0.215 105 S C 1.310 175.894 174.600 -0.026 0.000 0.966 105 S CA 0.642 58.833 58.200 -0.015 0.000 0.911 105 S CB -0.444 62.748 63.200 -0.014 0.000 0.780 105 S HN 2.126 nan 8.310 nan 0.000 0.514 106 G N 1.494 110.256 108.800 -0.063 0.000 2.508 106 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.220 106 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.220 106 G C -0.734 174.085 174.900 -0.135 0.000 1.287 106 G CA -0.481 44.525 45.100 -0.157 0.000 0.916 106 G HN 0.507 nan 8.290 nan 0.000 0.574 107 H N 1.023 120.111 119.070 0.031 0.000 2.790 107 H HA 0.323 4.879 4.556 -0.000 0.000 0.358 107 H C 0.246 175.575 175.328 0.002 0.000 1.103 107 H CA 0.478 56.527 56.048 0.002 0.000 1.426 107 H CB 0.872 30.626 29.762 -0.013 0.000 1.424 107 H HN 0.525 nan 8.280 nan 0.000 0.599 108 D N 2.684 123.166 120.400 0.137 0.000 2.342 108 D HA -0.022 4.618 4.640 -0.000 0.000 0.260 108 D C 1.149 177.495 176.300 0.075 0.000 1.278 108 D CA 0.001 54.049 54.000 0.080 0.000 0.910 108 D CB 0.258 41.097 40.800 0.065 0.000 1.079 108 D HN 0.425 nan 8.370 nan 0.000 0.496 109 L N 3.616 124.879 121.223 0.066 0.000 2.201 109 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 109 L C 2.233 179.131 176.870 0.048 0.000 1.105 109 L CA 0.743 55.617 54.840 0.057 0.000 0.775 109 L CB -0.184 41.905 42.059 0.050 0.000 0.913 109 L HN 0.373 nan 8.230 nan 0.000 0.440 110 K N 0.296 120.724 120.400 0.046 0.000 2.281 110 K HA -0.187 4.133 4.320 -0.000 0.000 0.203 110 K C 1.456 178.092 176.600 0.060 0.000 1.046 110 K CA 1.130 57.442 56.287 0.042 0.000 0.938 110 K CB -0.061 32.456 32.500 0.029 0.000 0.737 110 K HN 0.436 nan 8.250 nan 0.000 0.458 111 E N 0.199 120.454 120.200 0.092 0.000 2.489 111 E HA 0.029 4.379 4.350 -0.000 0.000 0.193 111 E C 0.689 177.433 176.600 0.240 0.000 1.057 111 E CA 0.196 56.705 56.400 0.182 0.000 0.866 111 E CB 0.325 30.185 29.700 0.266 0.000 0.916 111 E HN 0.238 nan 8.360 nan 0.000 0.500 112 L N 0.779 122.068 121.223 0.110 0.000 3.122 112 L HA 0.155 4.495 4.340 -0.000 0.000 0.274 112 L C 0.537 177.379 176.870 -0.048 0.000 1.222 112 L CA -0.295 54.506 54.840 -0.064 0.000 1.028 112 L CB 0.445 42.425 42.059 -0.132 0.000 1.386 112 L HN 0.001 nan 8.230 nan 0.000 0.578 113 T N -3.809 110.824 114.554 0.132 0.000 2.913 113 T HA 0.045 4.395 4.350 -0.000 0.000 0.297 113 T C 1.060 175.917 174.700 0.262 0.000 1.029 113 T CA -0.443 61.736 62.100 0.131 0.000 1.104 113 T CB 1.965 70.885 68.868 0.086 0.000 0.964 113 T HN 0.247 nan 8.240 nan 0.000 0.532 114 E N 1.311 121.623 120.200 0.186 0.000 2.171 114 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 114 E C 2.263 178.933 176.600 0.116 0.000 0.997 114 E CA 1.662 58.178 56.400 0.193 0.000 0.810 114 E CB -0.383 29.383 29.700 0.110 0.000 0.738 114 E HN 0.931 nan 8.360 nan 0.000 0.467 115 E N 0.540 120.784 120.200 0.074 0.000 2.478 115 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 115 E C 1.644 178.228 176.600 -0.026 0.000 1.046 115 E CA 0.834 57.244 56.400 0.017 0.000 0.870 115 E CB -0.361 29.342 29.700 0.005 0.000 0.818 115 E HN 0.319 nan 8.360 nan 0.000 0.527 116 Q N -0.980 118.811 119.800 -0.016 0.000 2.398 116 Q HA 0.275 4.615 4.340 -0.000 0.000 0.204 116 Q C 1.099 176.990 176.000 -0.183 0.000 0.932 116 Q CA 0.709 56.435 55.803 -0.128 0.000 0.916 116 Q CB 0.789 29.488 28.738 -0.065 0.000 1.024 116 Q HN 0.731 nan 8.270 nan 0.000 0.504 117 G N 1.889 110.545 108.800 -0.240 0.000 2.705 117 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.686 117 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.686 117 G C 0.360 174.895 174.900 -0.609 0.000 1.285 117 G CA -0.110 44.831 45.100 -0.266 0.000 0.800 117 G HN 0.314 nan 8.290 nan 0.000 0.611 118 R N 0.104 120.416 120.500 -0.313 0.000 2.148 118 R HA -0.025 4.315 4.340 -0.000 0.000 0.227 118 R C 1.350 177.607 176.300 -0.071 0.000 1.103 118 R CA 1.788 57.794 56.100 -0.156 0.000 0.983 118 R CB -0.172 30.167 30.300 0.066 0.000 0.874 118 R HN 0.494 nan 8.270 nan 0.000 0.451 119 D N 0.552 120.914 120.400 -0.064 0.000 2.144 119 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 119 D C 1.555 177.857 176.300 0.002 0.000 0.984 119 D CA 1.167 55.161 54.000 -0.009 0.000 0.834 119 D CB -0.252 40.549 40.800 0.003 0.000 0.955 119 D HN 0.280 nan 8.370 nan 0.000 0.465 120 Y N 0.932 121.140 120.300 -0.155 0.000 2.373 120 Y HA -0.114 4.436 4.550 -0.000 0.000 0.293 120 Y C 2.165 178.022 175.900 -0.072 0.000 1.129 120 Y CA 1.377 59.403 58.100 -0.124 0.000 1.226 120 Y CB -0.135 38.243 38.460 -0.137 0.000 1.000 120 Y HN 0.160 nan 8.280 nan 0.000 0.549 121 H N -1.570 117.519 119.070 0.032 0.000 2.326 121 H HA -0.069 4.487 4.556 -0.000 0.000 0.301 121 H C 2.360 177.655 175.328 -0.055 0.000 1.081 121 H CA 0.641 56.663 56.048 -0.044 0.000 1.334 121 H CB -0.143 29.708 29.762 0.149 0.000 1.385 121 H HN 0.385 nan 8.280 nan 0.000 0.504 122 A N 1.314 124.231 122.820 0.162 0.000 1.873 122 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 122 A C 2.184 179.762 177.584 -0.011 0.000 1.193 122 A CA 2.081 54.193 52.037 0.125 0.000 0.629 122 A CB -0.672 18.373 19.000 0.075 0.000 0.826 122 A HN 0.554 nan 8.150 nan 0.000 0.447 123 E N -0.433 119.691 120.200 -0.126 0.000 2.118 123 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 123 E C 1.912 178.340 176.600 -0.286 0.000 0.992 123 E CA 1.470 57.750 56.400 -0.199 0.000 0.804 123 E CB -0.154 29.382 29.700 -0.273 0.000 0.741 123 E HN 0.355 nan 8.360 nan 0.000 0.458 124 V N 0.362 119.994 119.914 -0.470 0.000 2.295 124 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 124 V C 1.968 177.762 176.094 -0.499 0.000 1.049 124 V CA 1.786 63.728 62.300 -0.596 0.000 1.024 124 V CB -0.544 30.747 31.823 -0.888 0.000 0.648 124 V HN 0.273 nan 8.190 nan 0.000 0.447 125 F N 0.085 119.920 119.950 -0.192 0.000 2.234 125 F HA -0.057 4.470 4.527 -0.000 0.000 0.296 125 F C 2.562 178.333 175.800 -0.049 0.000 1.089 125 F CA 1.041 58.973 58.000 -0.114 0.000 1.343 125 F CB -0.834 38.120 39.000 -0.077 0.000 1.040 125 F HN 0.106 nan 8.300 nan 0.000 0.498 126 Q N -0.456 119.408 119.800 0.106 0.000 2.170 126 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 126 Q C 1.984 177.995 176.000 0.019 0.000 0.976 126 Q CA 1.923 57.757 55.803 0.051 0.000 0.858 126 Q CB -0.368 28.384 28.738 0.023 0.000 0.907 126 Q HN 0.331 nan 8.270 nan 0.000 0.433 127 T N -0.511 114.037 114.554 -0.009 0.000 2.896 127 T HA -0.121 4.229 4.350 -0.000 0.000 0.263 127 T C 1.854 176.577 174.700 0.038 0.000 1.050 127 T CA 0.754 62.853 62.100 -0.001 0.000 1.140 127 T CB -0.372 68.475 68.868 -0.035 0.000 0.877 127 T HN 0.414 nan 8.240 nan 0.000 0.457 128 C N 1.515 120.857 119.300 0.069 0.000 2.429 128 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 128 C C 3.066 178.117 174.990 0.102 0.000 1.262 128 C CA 1.196 60.296 59.018 0.137 0.000 1.733 128 C CB -1.275 26.640 27.740 0.291 0.000 2.010 128 C HN 0.504 nan 8.230 nan 0.000 0.483 129 S N 0.220 115.973 115.700 0.089 0.000 2.368 129 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 129 S C 2.085 176.674 174.600 -0.018 0.000 1.030 129 S CA 1.588 59.814 58.200 0.044 0.000 0.999 129 S CB -0.245 62.980 63.200 0.042 0.000 0.844 129 S HN 0.726 nan 8.310 nan 0.000 0.459 130 K N 0.894 121.270 120.400 -0.040 0.000 2.063 130 K HA -0.009 4.311 4.320 -0.000 0.000 0.208 130 K C 2.235 178.721 176.600 -0.189 0.000 1.048 130 K CA 1.092 57.287 56.287 -0.152 0.000 0.928 130 K CB -1.124 31.319 32.500 -0.095 0.000 0.713 130 K HN 0.371 nan 8.250 nan 0.000 0.442 131 V N 1.089 121.009 119.914 0.011 0.000 2.295 131 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 131 V C 2.435 178.570 176.094 0.067 0.000 1.049 131 V CA 1.823 64.188 62.300 0.108 0.000 1.024 131 V CB -0.555 31.330 31.823 0.104 0.000 0.648 131 V HN 0.389 nan 8.190 nan 0.000 0.447 132 M N -1.134 118.484 119.600 0.030 0.000 2.108 132 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 132 M C 2.174 178.461 176.300 -0.022 0.000 1.066 132 M CA 1.801 57.111 55.300 0.016 0.000 1.107 132 M CB -1.120 31.491 32.600 0.018 0.000 1.356 132 M HN 0.285 nan 8.290 nan 0.000 0.406 133 M N -1.089 118.464 119.600 -0.079 0.000 2.175 133 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 133 M C 2.068 178.317 176.300 -0.085 0.000 1.063 133 M CA 1.401 56.627 55.300 -0.124 0.000 1.119 133 M CB -1.496 30.986 32.600 -0.197 0.000 1.377 133 M HN 0.286 nan 8.290 nan 0.000 0.415 134 H N 0.082 119.164 119.070 0.019 0.000 2.423 134 H HA 0.060 4.616 4.556 -0.000 0.000 0.297 134 H C 2.213 177.597 175.328 0.093 0.000 1.075 134 H CA 1.152 57.231 56.048 0.052 0.000 1.342 134 H CB -0.305 29.500 29.762 0.071 0.000 1.395 134 H HN 0.378 nan 8.280 nan 0.000 0.530 135 I N 0.301 120.970 120.570 0.165 0.000 2.163 135 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 135 I C 2.789 178.929 176.117 0.038 0.000 1.081 135 I CA 0.976 62.334 61.300 0.097 0.000 1.353 135 I CB -0.133 37.895 38.000 0.047 0.000 1.054 135 I HN 0.051 nan 8.210 nan 0.000 0.407 136 R N 1.888 122.350 120.500 -0.062 0.000 2.113 136 R HA -0.213 4.127 4.340 -0.000 0.000 0.244 136 R C 1.411 177.600 176.300 -0.184 0.000 1.142 136 R CA 2.228 58.175 56.100 -0.255 0.000 0.953 136 R CB -0.752 29.366 30.300 -0.304 0.000 0.860 136 R HN 0.462 nan 8.270 nan 0.000 0.438 137 N N -0.499 118.179 118.700 -0.036 0.000 2.322 137 N HA -0.028 4.712 4.740 -0.000 0.000 0.194 137 N C -0.447 175.109 175.510 0.077 0.000 1.126 137 N CA -0.130 52.934 53.050 0.023 0.000 0.845 137 N CB 0.062 38.565 38.487 0.026 0.000 0.976 137 N HN 0.226 nan 8.380 nan 0.000 0.475 138 H N 1.429 120.521 119.070 0.037 0.000 2.928 138 H HA 0.009 4.565 4.556 -0.000 0.000 0.338 138 H C -1.423 173.929 175.328 0.042 0.000 1.047 138 H CA -0.950 55.122 56.048 0.041 0.000 1.435 138 H CB 1.290 31.074 29.762 0.036 0.000 1.428 138 H HN 0.033 nan 8.280 nan 0.000 0.590 139 P HA -0.163 nan 4.420 nan 0.000 0.216 139 P C 0.239 177.613 177.300 0.124 0.000 1.150 139 P CA 1.248 64.351 63.100 0.005 0.000 0.843 139 P CB 0.155 31.799 31.700 -0.094 0.000 0.787 140 V N -6.324 113.773 119.914 0.305 0.000 2.850 140 V HA 0.625 4.745 4.120 -0.000 0.000 0.315 140 V C -2.801 173.373 176.094 0.132 0.000 1.064 140 V CA -3.160 59.252 62.300 0.187 0.000 0.979 140 V CB 1.067 32.980 31.823 0.150 0.000 1.039 140 V HN -0.266 nan 8.190 nan 0.000 0.452 141 P HA 0.303 nan 4.420 nan 0.000 0.269 141 P C -0.849 176.436 177.300 -0.025 0.000 1.209 141 P CA 0.004 63.115 63.100 0.018 0.000 0.776 141 P CB 0.737 32.431 31.700 -0.011 0.000 0.876 142 V N 4.432 124.331 119.914 -0.025 0.000 2.448 142 V HA 0.400 4.520 4.120 -0.000 0.000 0.295 142 V C 0.231 176.313 176.094 -0.020 0.000 1.025 142 V CA -0.465 61.805 62.300 -0.050 0.000 0.859 142 V CB 1.404 33.188 31.823 -0.066 0.000 0.988 142 V HN 0.359 nan 8.190 nan 0.000 0.431 143 I N 3.691 124.250 120.570 -0.017 0.000 2.377 143 I HA 0.703 4.873 4.170 -0.000 0.000 0.293 143 I C 0.445 176.573 176.117 0.018 0.000 0.987 143 I CA -0.565 60.731 61.300 -0.006 0.000 1.185 143 I CB 1.839 39.834 38.000 -0.008 0.000 1.341 143 I HN 0.665 nan 8.210 nan 0.000 0.455 144 A N 7.648 130.474 122.820 0.011 0.000 2.289 144 A HA 0.646 4.966 4.320 -0.000 0.000 0.298 144 A C -0.403 177.185 177.584 0.007 0.000 1.208 144 A CA -0.468 51.585 52.037 0.028 0.000 0.845 144 A CB 0.785 19.756 19.000 -0.049 0.000 1.125 144 A HN 0.817 nan 8.150 nan 0.000 0.517 145 M N 4.422 124.067 119.600 0.075 0.000 2.114 145 M HA 0.516 4.996 4.480 -0.000 0.000 0.332 145 M C -1.739 174.613 176.300 0.088 0.000 1.014 145 M CA -0.374 54.964 55.300 0.063 0.000 0.956 145 M CB 0.877 33.525 32.600 0.079 0.000 1.551 145 M HN 0.400 nan 8.290 nan 0.000 0.427 146 V N 4.712 124.622 119.914 -0.007 0.000 2.555 146 V HA 0.484 4.604 4.120 -0.000 0.000 0.302 146 V C -0.487 175.625 176.094 0.030 0.000 1.038 146 V CA -0.706 61.567 62.300 -0.045 0.000 0.887 146 V CB 2.000 33.672 31.823 -0.252 0.000 0.991 146 V HN 0.864 nan 8.190 nan 0.000 0.434 147 N N 2.606 121.344 118.700 0.063 0.000 2.711 147 N HA 0.587 5.327 4.740 -0.000 0.000 0.263 147 N C -0.203 175.313 175.510 0.010 0.000 1.667 147 N CA 0.793 53.863 53.050 0.033 0.000 0.785 147 N CB 1.029 39.545 38.487 0.047 0.000 1.231 147 N HN 1.099 nan 8.380 nan 0.000 0.503 148 G N 0.153 108.920 108.800 -0.055 0.000 2.291 148 G HA2 0.048 4.008 3.960 -0.000 0.000 0.249 148 G HA3 0.048 4.008 3.960 -0.000 0.000 0.249 148 G C -1.871 172.909 174.900 -0.200 0.000 1.340 148 G CA -0.897 44.152 45.100 -0.086 0.000 1.017 148 G HN 0.285 nan 8.290 nan 0.000 0.470 149 L N 1.599 122.733 121.223 -0.148 0.000 2.313 149 L HA 0.752 5.092 4.340 -0.000 0.000 0.282 149 L C 0.682 177.467 176.870 -0.141 0.000 1.092 149 L CA 0.309 55.026 54.840 -0.205 0.000 0.831 149 L CB 0.588 42.579 42.059 -0.113 0.000 1.159 149 L HN 1.551 nan 8.230 nan 0.000 0.442 150 A N 3.757 126.411 122.820 -0.277 0.000 2.285 150 A HA 0.716 5.036 4.320 -0.000 0.000 0.310 150 A C -0.263 177.312 177.584 -0.015 0.000 1.266 150 A CA -0.228 51.785 52.037 -0.041 0.000 0.832 150 A CB 0.332 19.313 19.000 -0.032 0.000 1.163 150 A HN 0.747 nan 8.150 nan 0.000 0.499 151 T N -0.081 114.486 114.554 0.021 0.000 2.863 151 T HA 0.814 5.164 4.350 -0.000 0.000 0.285 151 T C 0.563 175.272 174.700 0.015 0.000 1.009 151 T CA 0.251 62.358 62.100 0.011 0.000 0.989 151 T CB 1.463 70.324 68.868 -0.011 0.000 1.004 151 T HN 2.514 nan 8.240 nan 0.000 0.455 152 A N 2.380 125.203 122.820 0.007 0.000 5.351 152 A HA -0.044 4.276 4.320 -0.000 0.000 0.289 152 A C 1.900 179.478 177.584 -0.011 0.000 2.064 152 A CA 1.311 53.344 52.037 -0.007 0.000 0.716 152 A CB -2.074 16.922 19.000 -0.007 0.000 1.202 152 A HN 2.275 nan 8.150 nan 0.000 0.357 153 A N -0.785 121.987 122.820 -0.079 0.000 2.121 153 A HA 0.349 4.669 4.320 -0.000 0.000 0.218 153 A C 2.522 180.079 177.584 -0.045 0.000 1.154 153 A CA 2.072 54.031 52.037 -0.130 0.000 0.679 153 A CB -1.271 17.410 19.000 -0.531 0.000 0.795 153 A HN 2.347 nan 8.150 nan 0.000 0.458 154 G N -1.470 107.333 108.800 0.004 0.000 2.464 154 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 154 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 154 G C 1.590 176.615 174.900 0.209 0.000 1.138 154 G CA 1.056 46.246 45.100 0.150 0.000 0.793 154 G HN 0.536 nan 8.290 nan 0.000 0.539 155 C N -0.237 119.140 119.300 0.129 0.000 2.475 155 C HA 0.070 4.530 4.460 -0.000 0.000 0.279 155 C C 2.677 177.723 174.990 0.094 0.000 1.322 155 C CA 1.371 60.478 59.018 0.149 0.000 1.734 155 C CB -0.679 27.144 27.740 0.139 0.000 2.005 155 C HN 0.570 nan 8.230 nan 0.000 0.495 156 Q N -0.103 119.737 119.800 0.067 0.000 2.077 156 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 156 Q C 2.138 178.177 176.000 0.066 0.000 0.989 156 Q CA 2.133 57.967 55.803 0.051 0.000 0.853 156 Q CB -0.328 28.438 28.738 0.047 0.000 0.907 156 Q HN 0.668 nan 8.270 nan 0.000 0.418 157 L N 0.135 121.423 121.223 0.108 0.000 2.017 157 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 157 L C 2.214 179.152 176.870 0.113 0.000 1.073 157 L CA 1.519 56.444 54.840 0.141 0.000 0.745 157 L CB -0.725 41.481 42.059 0.245 0.000 0.894 157 L HN 0.118 nan 8.230 nan 0.000 0.432 158 V N 0.413 120.369 119.914 0.070 0.000 2.252 158 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 158 V C 2.789 178.857 176.094 -0.044 0.000 1.056 158 V CA 1.975 64.240 62.300 -0.057 0.000 1.022 158 V CB -1.694 30.060 31.823 -0.115 0.000 0.641 158 V HN 0.625 nan 8.190 nan 0.000 0.445 159 A N -0.591 122.210 122.820 -0.032 0.000 2.070 159 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 159 A C 2.352 179.936 177.584 0.001 0.000 1.159 159 A CA 1.902 53.919 52.037 -0.033 0.000 0.656 159 A CB -0.489 18.492 19.000 -0.031 0.000 0.800 159 A HN 0.534 nan 8.150 nan 0.000 0.453 160 S N -1.179 114.531 115.700 0.017 0.000 2.496 160 S HA 0.016 4.486 4.470 -0.000 0.000 0.224 160 S C 0.829 175.442 174.600 0.022 0.000 0.996 160 S CA 0.074 58.286 58.200 0.020 0.000 0.927 160 S CB -0.475 62.740 63.200 0.026 0.000 0.774 160 S HN 0.646 nan 8.310 nan 0.000 0.524 161 C N 2.576 121.890 119.300 0.023 0.000 2.580 161 C HA 0.193 4.652 4.460 -0.000 0.000 0.371 161 C C 1.785 176.794 174.990 0.030 0.000 1.308 161 C CA -0.736 58.295 59.018 0.022 0.000 2.428 161 C CB 0.172 27.919 27.740 0.013 0.000 2.529 161 C HN 0.489 nan 8.230 nan 0.000 0.657 162 D N 0.136 120.555 120.400 0.033 0.000 2.137 162 D HA 0.121 4.761 4.640 -0.000 0.000 0.202 162 D C 0.286 176.573 176.300 -0.022 0.000 0.970 162 D CA 1.428 55.449 54.000 0.034 0.000 0.837 162 D CB 0.206 41.020 40.800 0.023 0.000 0.981 162 D HN 0.477 nan 8.370 nan 0.000 0.475 163 I N -0.015 120.538 120.570 -0.028 0.000 2.689 163 I HA 0.488 4.657 4.170 -0.000 0.000 0.299 163 I C -0.826 175.265 176.117 -0.043 0.000 1.059 163 I CA -0.929 60.345 61.300 -0.044 0.000 1.055 163 I CB 2.495 40.468 38.000 -0.045 0.000 1.243 163 I HN -0.221 nan 8.210 nan 0.000 0.425 164 A N 5.134 127.919 122.820 -0.058 0.000 2.381 164 A HA 0.812 5.132 4.320 -0.000 0.000 0.299 164 A C -1.264 176.284 177.584 -0.060 0.000 1.049 164 A CA -0.501 51.494 52.037 -0.070 0.000 0.715 164 A CB 1.396 20.329 19.000 -0.112 0.000 1.222 164 A HN 0.380 nan 8.150 nan 0.000 0.428 165 V N 1.165 121.056 119.914 -0.039 0.000 2.555 165 V HA 0.885 5.005 4.120 -0.000 0.000 0.302 165 V C 0.343 176.436 176.094 -0.001 0.000 1.038 165 V CA -0.063 62.226 62.300 -0.020 0.000 0.887 165 V CB 1.480 33.298 31.823 -0.009 0.000 0.991 165 V HN 1.474 nan 8.190 nan 0.000 0.434 166 A N 2.750 125.582 122.820 0.021 0.000 2.539 166 A HA 0.855 5.175 4.320 -0.000 0.000 0.296 166 A C -0.165 177.447 177.584 0.048 0.000 1.073 166 A CA -0.344 51.729 52.037 0.060 0.000 0.700 166 A CB 1.909 21.015 19.000 0.177 0.000 1.296 166 A HN 1.082 nan 8.150 nan 0.000 0.405 167 S N 0.349 116.073 115.700 0.041 0.000 2.603 167 S HA 0.325 4.795 4.470 -0.000 0.000 0.268 167 S C 0.600 175.220 174.600 0.034 0.000 1.317 167 S CA 0.360 58.577 58.200 0.028 0.000 1.012 167 S CB 0.833 64.043 63.200 0.017 0.000 0.926 167 S HN 0.798 nan 8.310 nan 0.000 0.539 168 D N 0.928 121.343 120.400 0.025 0.000 2.221 168 D HA -0.094 4.546 4.640 -0.000 0.000 0.204 168 D C 1.614 177.927 176.300 0.022 0.000 0.982 168 D CA 1.885 55.900 54.000 0.026 0.000 0.857 168 D CB -0.670 40.139 40.800 0.016 0.000 0.934 168 D HN 0.708 nan 8.370 nan 0.000 0.475 169 K N 0.436 120.840 120.400 0.007 0.000 2.426 169 K HA 0.202 4.521 4.320 -0.000 0.000 0.193 169 K C 1.277 177.853 176.600 -0.041 0.000 1.028 169 K CA 0.164 56.444 56.287 -0.011 0.000 1.047 169 K CB -0.369 32.123 32.500 -0.014 0.000 0.821 169 K HN 0.214 nan 8.250 nan 0.000 0.513 170 S N 1.273 116.947 115.700 -0.043 0.000 2.579 170 S HA 0.391 4.861 4.470 -0.000 0.000 0.275 170 S C 0.374 174.843 174.600 -0.219 0.000 1.345 170 S CA 0.145 58.247 58.200 -0.163 0.000 1.031 170 S CB 0.862 63.998 63.200 -0.106 0.000 0.892 170 S HN 0.836 nan 8.310 nan 0.000 0.529 171 S N 0.947 116.316 115.700 -0.551 0.000 2.607 171 S HA 0.836 5.306 4.470 -0.000 0.000 0.273 171 S C -1.521 172.517 174.600 -0.936 0.000 1.148 171 S CA -0.922 57.018 58.200 -0.433 0.000 0.833 171 S CB 0.844 63.949 63.200 -0.158 0.000 1.130 171 S HN 0.418 nan 8.310 nan 0.000 0.470 172 F N 0.008 119.944 119.950 -0.025 0.000 2.578 172 F HA 0.902 5.429 4.527 -0.000 0.000 0.311 172 F C 0.252 176.036 175.800 -0.027 0.000 1.094 172 F CA -0.363 57.618 58.000 -0.031 0.000 0.923 172 F CB 2.275 41.248 39.000 -0.044 0.000 1.230 172 F HN 1.122 nan 8.300 nan 0.000 0.450 173 A N 0.454 123.332 122.820 0.097 0.000 2.609 173 A HA 0.820 5.140 4.320 -0.000 0.000 0.291 173 A C -0.978 176.615 177.584 0.016 0.000 1.096 173 A CA -0.735 51.327 52.037 0.041 0.000 0.684 173 A CB 1.596 20.599 19.000 0.006 0.000 1.282 173 A HN 0.833 nan 8.150 nan 0.000 0.412 174 T N -0.299 114.238 114.554 -0.030 0.000 3.327 174 T HA 0.580 4.930 4.350 -0.000 0.000 0.373 174 T C -2.600 172.032 174.700 -0.113 0.000 1.589 174 T CA -1.192 60.862 62.100 -0.075 0.000 1.497 174 T CB 1.021 69.819 68.868 -0.116 0.000 1.032 174 T HN 0.353 nan 8.240 nan 0.000 0.640 175 P HA 0.252 nan 4.420 nan 0.000 0.259 175 P C 1.523 178.787 177.300 -0.060 0.000 1.530 175 P CA -0.278 62.784 63.100 -0.063 0.000 1.022 175 P CB 0.026 31.708 31.700 -0.029 0.000 1.514 176 G N 1.669 110.416 108.800 -0.087 0.000 2.440 176 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 176 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 176 G C 1.535 176.421 174.900 -0.024 0.000 1.154 176 G CA 1.376 46.450 45.100 -0.042 0.000 0.767 176 G HN 0.243 nan 8.290 nan 0.000 0.552 177 V N 0.081 119.952 119.914 -0.071 0.000 2.439 177 V HA -0.299 3.821 4.120 -0.000 0.000 0.253 177 V C 2.336 178.456 176.094 0.044 0.000 1.074 177 V CA 2.226 64.543 62.300 0.029 0.000 1.076 177 V CB -0.743 31.107 31.823 0.045 0.000 0.664 177 V HN 0.250 nan 8.190 nan 0.000 0.461 178 N N 1.295 120.006 118.700 0.017 0.000 2.244 178 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 178 N C 1.503 177.030 175.510 0.027 0.000 1.016 178 N CA 1.885 54.948 53.050 0.022 0.000 0.866 178 N CB -0.225 38.269 38.487 0.011 0.000 0.980 178 N HN 0.740 nan 8.380 nan 0.000 0.430 179 V N -3.303 116.628 119.914 0.030 0.000 3.249 179 V HA 0.533 4.653 4.120 -0.000 0.000 0.338 179 V C 1.116 177.237 176.094 0.045 0.000 1.363 179 V CA 0.155 62.476 62.300 0.035 0.000 1.205 179 V CB -0.203 31.641 31.823 0.035 0.000 1.164 179 V HN 0.234 nan 8.190 nan 0.000 0.458 180 G N 0.752 109.585 108.800 0.055 0.000 2.155 180 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 180 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 180 G C -0.293 174.658 174.900 0.086 0.000 0.983 180 G CA 0.566 45.707 45.100 0.069 0.000 0.676 180 G HN 0.936 nan 8.290 nan 0.000 0.528 181 L N 0.700 121.976 121.223 0.089 0.000 2.401 181 L HA 0.750 5.090 4.340 -0.000 0.000 0.263 181 L C 0.096 177.040 176.870 0.124 0.000 1.004 181 L CA -1.722 53.180 54.840 0.104 0.000 0.881 181 L CB 0.411 42.527 42.059 0.095 0.000 1.219 181 L HN 0.138 nan 8.230 nan 0.000 0.441 182 F N 3.997 123.958 119.950 0.019 0.000 2.607 182 F HA 0.014 4.541 4.527 -0.000 0.000 0.374 182 F C 0.942 176.743 175.800 0.003 0.000 1.104 182 F CA 0.432 58.446 58.000 0.022 0.000 1.296 182 F CB 0.519 39.534 39.000 0.025 0.000 1.085 182 F HN 0.507 nan 8.300 nan 0.000 0.584 183 C N 6.053 125.189 119.300 -0.273 0.000 3.183 183 C HA 0.056 4.516 4.460 -0.000 0.000 0.545 183 C C 1.766 176.780 174.990 0.039 0.000 1.044 183 C CA 0.049 59.002 59.018 -0.108 0.000 1.117 183 C CB -2.216 25.416 27.740 -0.181 0.000 1.393 183 C HN 0.935 nan 8.230 nan 0.000 0.611 184 S N 1.376 117.179 115.700 0.172 0.000 2.371 184 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 184 S C 2.156 176.788 174.600 0.053 0.000 1.029 184 S CA 1.973 60.273 58.200 0.167 0.000 0.978 184 S CB -0.104 63.154 63.200 0.096 0.000 0.833 184 S HN 0.922 nan 8.310 nan 0.000 0.466 185 T N 0.535 115.099 114.554 0.017 0.000 2.851 185 T HA 0.062 4.412 4.350 -0.000 0.000 0.262 185 T C -0.973 173.756 174.700 0.048 0.000 1.043 185 T CA 0.594 62.712 62.100 0.030 0.000 1.140 185 T CB -1.827 67.074 68.868 0.055 0.000 0.872 185 T HN 0.245 nan 8.240 nan 0.000 0.446 186 P HA 0.018 nan 4.420 nan 0.000 0.218 186 P C 1.889 179.193 177.300 0.007 0.000 1.148 186 P CA 1.313 64.429 63.100 0.028 0.000 0.822 186 P CB -0.708 30.999 31.700 0.012 0.000 0.784 187 G N -0.401 108.402 108.800 0.005 0.000 2.479 187 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 187 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 187 G C 1.549 176.450 174.900 0.002 0.000 1.115 187 G CA 0.556 45.656 45.100 0.000 0.000 0.757 187 G HN 0.173 nan 8.290 nan 0.000 0.560 188 V N 1.310 121.231 119.914 0.010 0.000 2.244 188 V HA -0.115 4.005 4.120 -0.000 0.000 0.244 188 V C 3.291 179.389 176.094 0.005 0.000 1.042 188 V CA 2.125 64.429 62.300 0.007 0.000 1.006 188 V CB -0.924 30.905 31.823 0.010 0.000 0.641 188 V HN 0.459 nan 8.190 nan 0.000 0.446 189 A N -0.453 122.373 122.820 0.009 0.000 1.877 189 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 189 A C 2.161 179.744 177.584 -0.003 0.000 1.186 189 A CA 2.054 54.096 52.037 0.008 0.000 0.620 189 A CB -0.645 18.363 19.000 0.013 0.000 0.822 189 A HN 0.428 nan 8.150 nan 0.000 0.443 190 L N -0.121 121.095 121.223 -0.012 0.000 2.017 190 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 190 L C 2.734 179.586 176.870 -0.030 0.000 1.073 190 L CA 2.123 56.946 54.840 -0.029 0.000 0.745 190 L CB -0.710 41.326 42.059 -0.038 0.000 0.894 190 L HN 0.364 nan 8.230 nan 0.000 0.432 191 A N -0.765 122.039 122.820 -0.025 0.000 2.032 191 A HA -0.234 4.086 4.320 -0.000 0.000 0.221 191 A C 2.301 179.877 177.584 -0.012 0.000 1.165 191 A CA 1.954 53.977 52.037 -0.024 0.000 0.645 191 A CB -0.550 18.438 19.000 -0.019 0.000 0.807 191 A HN 0.550 nan 8.150 nan 0.000 0.453 192 R N -1.697 118.802 120.500 -0.002 0.000 2.362 192 R HA 0.360 4.700 4.340 -0.000 0.000 0.227 192 R C 1.751 178.061 176.300 0.016 0.000 0.905 192 R CA 0.560 56.669 56.100 0.015 0.000 1.067 192 R CB 0.165 30.483 30.300 0.031 0.000 1.078 192 R HN 0.464 nan 8.270 nan 0.000 0.516 193 A N 0.579 123.396 122.820 -0.004 0.000 1.963 193 A HA 0.181 4.501 4.320 -0.000 0.000 0.207 193 A C 0.851 178.427 177.584 -0.014 0.000 1.243 193 A CA 0.355 52.384 52.037 -0.015 0.000 0.728 193 A CB 0.410 19.384 19.000 -0.043 0.000 0.895 193 A HN 0.073 nan 8.150 nan 0.000 0.467 194 V N -3.974 115.927 119.914 -0.022 0.000 3.126 194 V HA 0.686 4.806 4.120 -0.000 0.000 0.314 194 V C -3.267 172.807 176.094 -0.033 0.000 1.138 194 V CA -2.802 59.488 62.300 -0.017 0.000 1.034 194 V CB 1.080 32.880 31.823 -0.038 0.000 1.075 194 V HN 0.071 nan 8.190 nan 0.000 0.442 195 P HA 0.391 nan 4.420 nan 0.000 0.272 195 P C 0.414 177.670 177.300 -0.074 0.000 1.223 195 P CA -0.183 62.885 63.100 -0.052 0.000 0.784 195 P CB 0.491 32.156 31.700 -0.058 0.000 0.923 196 R N 1.299 121.767 120.500 -0.053 0.000 2.117 196 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 196 R C 1.863 178.124 176.300 -0.064 0.000 1.143 196 R CA 1.413 57.481 56.100 -0.054 0.000 0.968 196 R CB -0.268 30.014 30.300 -0.031 0.000 0.863 196 R HN 0.417 nan 8.270 nan 0.000 0.444 197 K N 0.218 120.579 120.400 -0.063 0.000 2.097 197 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 197 K C 2.069 178.611 176.600 -0.097 0.000 1.049 197 K CA 1.124 57.375 56.287 -0.060 0.000 0.933 197 K CB -0.190 32.279 32.500 -0.052 0.000 0.717 197 K HN 0.106 nan 8.250 nan 0.000 0.442 198 V N 1.171 120.985 119.914 -0.167 0.000 2.323 198 V HA -0.160 3.960 4.120 -0.000 0.000 0.244 198 V C 2.482 178.497 176.094 -0.130 0.000 1.041 198 V CA 1.774 63.953 62.300 -0.202 0.000 1.025 198 V CB -0.776 30.827 31.823 -0.367 0.000 0.656 198 V HN 0.241 nan 8.190 nan 0.000 0.451 199 A N -0.057 122.690 122.820 -0.121 0.000 1.877 199 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 199 A C 2.229 179.720 177.584 -0.155 0.000 1.186 199 A CA 1.887 53.854 52.037 -0.116 0.000 0.620 199 A CB -0.596 18.345 19.000 -0.098 0.000 0.822 199 A HN 0.486 nan 8.150 nan 0.000 0.443 200 L N -1.067 120.055 121.223 -0.167 0.000 2.109 200 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 200 L C 2.612 179.376 176.870 -0.176 0.000 1.086 200 L CA 1.486 56.145 54.840 -0.303 0.000 0.760 200 L CB -0.416 41.508 42.059 -0.224 0.000 0.910 200 L HN 0.565 nan 8.230 nan 0.000 0.437 201 E N 0.202 120.384 120.200 -0.029 0.000 2.118 201 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 201 E C 2.320 178.928 176.600 0.012 0.000 0.992 201 E CA 1.337 57.764 56.400 0.046 0.000 0.804 201 E CB 0.019 29.733 29.700 0.024 0.000 0.741 201 E HN 0.427 nan 8.360 nan 0.000 0.458 202 M N -0.070 119.498 119.600 -0.054 0.000 2.156 202 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 202 M C 2.256 178.492 176.300 -0.108 0.000 1.067 202 M CA 1.127 56.390 55.300 -0.060 0.000 1.131 202 M CB -0.007 32.553 32.600 -0.066 0.000 1.368 202 M HN 0.177 nan 8.290 nan 0.000 0.416 203 L N -1.286 119.818 121.223 -0.198 0.000 2.109 203 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 203 L C 2.151 178.869 176.870 -0.253 0.000 1.086 203 L CA 0.938 55.557 54.840 -0.369 0.000 0.760 203 L CB -0.423 41.382 42.059 -0.424 0.000 0.910 203 L HN 0.177 nan 8.230 nan 0.000 0.437 204 F N -0.279 119.660 119.950 -0.017 0.000 2.270 204 F HA -0.100 4.427 4.527 -0.000 0.000 0.295 204 F C 2.832 178.641 175.800 0.015 0.000 1.087 204 F CA 1.420 59.462 58.000 0.070 0.000 1.365 204 F CB -1.190 37.875 39.000 0.108 0.000 1.056 204 F HN 0.149 nan 8.300 nan 0.000 0.506 205 T N -3.655 111.002 114.554 0.172 0.000 3.051 205 T HA 0.299 4.649 4.350 -0.000 0.000 0.255 205 T C 1.961 176.680 174.700 0.032 0.000 1.085 205 T CA 0.767 62.919 62.100 0.086 0.000 1.109 205 T CB -0.161 68.749 68.868 0.069 0.000 0.921 205 T HN 0.402 nan 8.240 nan 0.000 0.488 206 G N 1.342 110.139 108.800 -0.006 0.000 2.196 206 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.268 206 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.268 206 G C -0.021 174.872 174.900 -0.011 0.000 0.975 206 G CA 0.358 45.440 45.100 -0.030 0.000 0.648 206 G HN 0.610 nan 8.290 nan 0.000 0.538 207 E N 1.346 121.548 120.200 0.004 0.000 2.383 207 E HA 0.366 4.716 4.350 -0.000 0.000 0.264 207 E C -1.798 174.810 176.600 0.014 0.000 1.050 207 E CA -1.295 55.111 56.400 0.011 0.000 0.896 207 E CB 1.048 30.759 29.700 0.019 0.000 0.982 207 E HN 0.330 nan 8.360 nan 0.000 0.424 208 P HA 0.355 nan 4.420 nan 0.000 0.281 208 P C -0.205 177.130 177.300 0.059 0.000 1.264 208 P CA -0.487 62.634 63.100 0.035 0.000 0.824 208 P CB 0.725 32.432 31.700 0.013 0.000 1.092 209 I N -2.116 118.518 120.570 0.107 0.000 2.648 209 I HA 0.598 4.768 4.170 -0.000 0.000 0.304 209 I C 0.404 176.622 176.117 0.169 0.000 1.009 209 I CA -0.998 60.378 61.300 0.126 0.000 1.114 209 I CB 1.961 40.036 38.000 0.126 0.000 1.293 209 I HN 0.316 nan 8.210 nan 0.000 0.449 210 S N 3.581 119.359 115.700 0.130 0.000 2.617 210 S HA 0.452 4.921 4.470 -0.000 0.000 0.259 210 S C 1.172 175.896 174.600 0.206 0.000 1.301 210 S CA -0.053 58.224 58.200 0.128 0.000 0.984 210 S CB 1.351 64.596 63.200 0.074 0.000 0.954 210 S HN 0.984 nan 8.310 nan 0.000 0.572 211 A N 0.433 123.376 122.820 0.205 0.000 1.929 211 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 211 A C 2.399 180.030 177.584 0.078 0.000 1.176 211 A CA 1.313 53.494 52.037 0.240 0.000 0.628 211 A CB -1.294 17.834 19.000 0.213 0.000 0.816 211 A HN 0.810 nan 8.150 nan 0.000 0.444 212 Q N -0.417 119.412 119.800 0.049 0.000 2.119 212 Q HA -0.175 4.165 4.340 -0.000 0.000 0.201 212 Q C 1.970 177.957 176.000 -0.023 0.000 0.972 212 Q CA 1.652 57.457 55.803 0.003 0.000 0.847 212 Q CB -0.540 28.199 28.738 0.001 0.000 0.903 212 Q HN 0.912 nan 8.270 nan 0.000 0.433 213 E N 0.588 120.796 120.200 0.013 0.000 2.077 213 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 213 E C 2.214 178.824 176.600 0.017 0.000 0.989 213 E CA 0.962 57.377 56.400 0.023 0.000 0.800 213 E CB -0.292 29.470 29.700 0.103 0.000 0.746 213 E HN 0.522 nan 8.360 nan 0.000 0.452 214 A N 1.022 123.836 122.820 -0.011 0.000 1.902 214 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 214 A C 2.168 179.661 177.584 -0.151 0.000 1.181 214 A CA 1.162 53.114 52.037 -0.141 0.000 0.623 214 A CB -0.494 18.264 19.000 -0.404 0.000 0.818 214 A HN 0.256 nan 8.150 nan 0.000 0.443 215 L N -0.778 120.369 121.223 -0.127 0.000 2.179 215 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 215 L C 2.158 178.952 176.870 -0.127 0.000 1.096 215 L CA 1.133 55.903 54.840 -0.116 0.000 0.779 215 L CB -0.182 41.827 42.059 -0.084 0.000 0.922 215 L HN 0.435 nan 8.230 nan 0.000 0.443 216 L N -1.061 120.052 121.223 -0.184 0.000 2.083 216 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 216 L C 1.752 178.415 176.870 -0.344 0.000 1.083 216 L CA 1.649 56.311 54.840 -0.296 0.000 0.752 216 L CB -0.711 41.087 42.059 -0.436 0.000 0.899 216 L HN 0.492 nan 8.230 nan 0.000 0.433 217 H N -0.773 118.266 119.070 -0.052 0.000 2.529 217 H HA 0.235 4.791 4.556 -0.000 0.000 0.277 217 H C 1.385 176.676 175.328 -0.062 0.000 1.004 217 H CA 0.724 56.742 56.048 -0.050 0.000 1.167 217 H CB 0.475 30.208 29.762 -0.048 0.000 1.445 217 H HN 0.521 nan 8.280 nan 0.000 0.554 218 G N 1.366 110.162 108.800 -0.006 0.000 2.141 218 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.231 218 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.231 218 G C 0.959 175.819 174.900 -0.066 0.000 0.984 218 G CA 0.450 45.531 45.100 -0.031 0.000 0.660 218 G HN 0.379 nan 8.290 nan 0.000 0.525 219 L N -0.218 120.935 121.223 -0.116 0.000 2.341 219 L HA 0.584 4.924 4.340 -0.000 0.000 0.214 219 L C 0.978 177.697 176.870 -0.251 0.000 1.115 219 L CA 1.093 55.814 54.840 -0.198 0.000 0.820 219 L CB 0.011 41.889 42.059 -0.302 0.000 0.944 219 L HN 0.343 nan 8.230 nan 0.000 0.452 220 L N -1.624 119.463 121.223 -0.227 0.000 2.370 220 L HA 0.341 4.681 4.340 -0.000 0.000 0.266 220 L C 1.099 177.898 176.870 -0.119 0.000 1.002 220 L CA -0.426 54.296 54.840 -0.197 0.000 0.818 220 L CB 1.962 43.886 42.059 -0.224 0.000 1.325 220 L HN -0.246 nan 8.230 nan 0.000 0.418 221 S N 0.113 115.758 115.700 -0.092 0.000 2.404 221 S HA 0.171 4.641 4.470 -0.000 0.000 0.223 221 S C 0.257 174.823 174.600 -0.057 0.000 1.040 221 S CA 0.649 58.808 58.200 -0.068 0.000 0.957 221 S CB 0.182 63.346 63.200 -0.061 0.000 0.826 221 S HN 0.412 nan 8.310 nan 0.000 0.491 222 K N 0.758 121.128 120.400 -0.051 0.000 2.508 222 K HA 0.625 4.945 4.320 -0.000 0.000 0.260 222 K C -1.565 175.020 176.600 -0.025 0.000 0.949 222 K CA -0.425 55.842 56.287 -0.035 0.000 0.834 222 K CB 2.536 35.022 32.500 -0.024 0.000 1.365 222 K HN -0.093 nan 8.250 nan 0.000 0.437 223 V N 1.639 121.544 119.914 -0.016 0.000 2.638 223 V HA 0.566 4.686 4.120 -0.000 0.000 0.306 223 V C -0.563 175.531 176.094 0.001 0.000 1.052 223 V CA -0.904 61.397 62.300 0.000 0.000 0.885 223 V CB 1.982 33.809 31.823 0.006 0.000 0.999 223 V HN 0.624 nan 8.190 nan 0.000 0.424 224 V N 2.814 122.732 119.914 0.007 0.000 3.114 224 V HA 0.783 4.903 4.120 -0.000 0.000 0.308 224 V C -2.975 173.124 176.094 0.009 0.000 1.168 224 V CA -2.799 59.505 62.300 0.005 0.000 1.015 224 V CB 2.198 34.023 31.823 0.004 0.000 1.050 224 V HN 0.606 nan 8.190 nan 0.000 0.433 225 P HA 0.126 nan 4.420 nan 0.000 0.270 225 P C 0.820 178.126 177.300 0.009 0.000 1.227 225 P CA 0.269 63.373 63.100 0.008 0.000 0.788 225 P CB 0.552 32.255 31.700 0.005 0.000 0.926 226 E N 1.540 121.745 120.200 0.009 0.000 2.118 226 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 226 E C 1.651 178.257 176.600 0.009 0.000 0.992 226 E CA 1.510 57.916 56.400 0.010 0.000 0.804 226 E CB -0.473 29.232 29.700 0.008 0.000 0.741 226 E HN 0.431 nan 8.360 nan 0.000 0.458 227 A N 0.936 123.761 122.820 0.007 0.000 1.972 227 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 227 A C 1.786 179.374 177.584 0.007 0.000 1.169 227 A CA 1.544 53.585 52.037 0.007 0.000 0.635 227 A CB -0.364 18.639 19.000 0.005 0.000 0.810 227 A HN 0.371 nan 8.150 nan 0.000 0.446 228 E N -0.778 119.427 120.200 0.007 0.000 2.478 228 E HA 0.033 4.383 4.350 -0.000 0.000 0.194 228 E C 1.576 178.181 176.600 0.009 0.000 1.045 228 E CA -0.006 56.398 56.400 0.007 0.000 0.868 228 E CB -0.044 29.659 29.700 0.005 0.000 0.885 228 E HN 0.492 nan 8.360 nan 0.000 0.505 229 L N 1.254 122.484 121.223 0.011 0.000 2.012 229 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 229 L C 2.403 179.282 176.870 0.014 0.000 1.073 229 L CA 1.925 56.773 54.840 0.014 0.000 0.748 229 L CB -0.345 41.725 42.059 0.019 0.000 0.891 229 L HN 0.028 nan 8.230 nan 0.000 0.431 230 Q N -0.313 119.495 119.800 0.014 0.000 2.030 230 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 230 Q C 2.232 178.238 176.000 0.011 0.000 0.986 230 Q CA 2.176 57.987 55.803 0.014 0.000 0.843 230 Q CB -0.331 28.414 28.738 0.013 0.000 0.904 230 Q HN 0.550 nan 8.270 nan 0.000 0.420 231 E N -0.182 120.024 120.200 0.009 0.000 2.152 231 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 231 E C 1.650 178.254 176.600 0.007 0.000 0.983 231 E CA 1.298 57.703 56.400 0.008 0.000 0.818 231 E CB -0.155 29.550 29.700 0.008 0.000 0.758 231 E HN 0.428 nan 8.360 nan 0.000 0.467 232 E N -0.769 119.435 120.200 0.006 0.000 2.107 232 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 232 E C 1.765 178.367 176.600 0.002 0.000 0.982 232 E CA 1.837 58.239 56.400 0.003 0.000 0.809 232 E CB -0.427 29.275 29.700 0.002 0.000 0.756 232 E HN 0.236 nan 8.360 nan 0.000 0.459 233 T N 0.695 115.252 114.554 0.005 0.000 2.821 233 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 233 T C 1.534 176.236 174.700 0.005 0.000 1.046 233 T CA 1.263 63.365 62.100 0.005 0.000 1.139 233 T CB -0.092 68.782 68.868 0.011 0.000 0.871 233 T HN 0.148 nan 8.240 nan 0.000 0.454 234 M N 0.783 120.388 119.600 0.007 0.000 2.476 234 M HA 0.126 4.606 4.480 -0.000 0.000 0.262 234 M C 2.219 178.524 176.300 0.009 0.000 1.079 234 M CA 0.785 56.090 55.300 0.008 0.000 1.104 234 M CB -0.911 31.695 32.600 0.010 0.000 1.409 234 M HN 0.201 nan 8.290 nan 0.000 0.467 235 R N 0.710 121.215 120.500 0.007 0.000 2.066 235 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 235 R C 2.012 178.315 176.300 0.006 0.000 1.131 235 R CA 1.369 57.474 56.100 0.008 0.000 0.955 235 R CB -0.154 30.150 30.300 0.006 0.000 0.851 235 R HN 0.268 nan 8.270 nan 0.000 0.432 236 I N 0.800 121.370 120.570 -0.000 0.000 2.202 236 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 236 I C 2.633 178.747 176.117 -0.005 0.000 1.091 236 I CA 1.377 62.673 61.300 -0.007 0.000 1.368 236 I CB -0.370 37.621 38.000 -0.014 0.000 1.058 236 I HN 0.268 nan 8.210 nan 0.000 0.410 237 A N 0.714 123.533 122.820 -0.002 0.000 1.877 237 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 237 A C 2.426 180.014 177.584 0.007 0.000 1.186 237 A CA 1.555 53.592 52.037 -0.000 0.000 0.620 237 A CB -0.584 18.417 19.000 0.001 0.000 0.822 237 A HN 0.301 nan 8.150 nan 0.000 0.443 238 R N -0.900 119.608 120.500 0.014 0.000 2.115 238 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 238 R C 2.237 178.557 176.300 0.033 0.000 1.111 238 R CA 1.439 57.554 56.100 0.025 0.000 0.976 238 R CB -0.189 30.127 30.300 0.027 0.000 0.870 238 R HN 0.445 nan 8.270 nan 0.000 0.445 239 K N 1.583 121.998 120.400 0.025 0.000 2.026 239 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 239 K C 1.763 178.376 176.600 0.022 0.000 1.048 239 K CA 1.405 57.710 56.287 0.029 0.000 0.929 239 K CB -0.293 32.217 32.500 0.016 0.000 0.713 239 K HN 0.093 nan 8.250 nan 0.000 0.439 240 I N 0.356 120.927 120.570 0.002 0.000 2.286 240 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 240 I C 2.172 178.286 176.117 -0.005 0.000 1.115 240 I CA 1.183 62.474 61.300 -0.016 0.000 1.392 240 I CB -0.368 37.618 38.000 -0.023 0.000 1.065 240 I HN 0.230 nan 8.210 nan 0.000 0.418 241 A N 0.437 123.267 122.820 0.017 0.000 2.067 241 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 241 A C 2.401 180.039 177.584 0.089 0.000 1.158 241 A CA 1.679 53.736 52.037 0.033 0.000 0.661 241 A CB -0.580 18.439 19.000 0.030 0.000 0.801 241 A HN 0.512 nan 8.150 nan 0.000 0.452 242 S N -1.008 114.756 115.700 0.106 0.000 2.522 242 S HA 0.258 4.728 4.470 -0.000 0.000 0.227 242 S C 0.607 175.376 174.600 0.281 0.000 0.986 242 S CA -0.118 58.201 58.200 0.198 0.000 0.929 242 S CB -0.505 62.796 63.200 0.168 0.000 0.769 242 S HN 0.361 nan 8.310 nan 0.000 0.529 243 L N 0.997 122.242 121.223 0.038 0.000 2.376 243 L HA 0.494 4.834 4.340 -0.000 0.000 0.267 243 L C 0.656 177.099 176.870 -0.711 0.000 1.035 243 L CA -0.918 53.704 54.840 -0.364 0.000 0.800 243 L CB 1.078 42.972 42.059 -0.274 0.000 1.290 243 L HN 0.071 nan 8.230 nan 0.000 0.462 244 S N 0.194 115.077 115.700 -1.361 0.000 2.498 244 S HA 0.055 4.525 4.470 -0.000 0.000 0.281 244 S C 1.166 175.633 174.600 -0.223 0.000 1.265 244 S CA -0.178 57.563 58.200 -0.765 0.000 1.071 244 S CB 0.327 63.036 63.200 -0.819 0.000 0.894 244 S HN 0.656 nan 8.310 nan 0.000 0.491 245 R N 4.933 125.495 120.500 0.104 0.000 2.094 245 R HA -0.070 4.270 4.340 -0.000 0.000 0.239 245 R C -0.981 175.324 176.300 0.010 0.000 1.137 245 R CA 2.054 58.174 56.100 0.034 0.000 0.943 245 R CB -1.299 28.998 30.300 -0.004 0.000 0.850 245 R HN 0.528 nan 8.270 nan 0.000 0.433 246 P HA -0.128 nan 4.420 nan 0.000 0.216 246 P C 1.317 178.599 177.300 -0.030 0.000 1.150 246 P CA 1.114 64.220 63.100 0.011 0.000 0.837 246 P CB 0.050 31.768 31.700 0.030 0.000 0.786 247 V N -0.791 119.070 119.914 -0.088 0.000 2.379 247 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 247 V C 2.400 178.440 176.094 -0.091 0.000 1.044 247 V CA 1.486 63.723 62.300 -0.104 0.000 1.036 247 V CB -1.043 30.671 31.823 -0.182 0.000 0.664 247 V HN -0.044 nan 8.190 nan 0.000 0.453 248 V N -0.536 119.312 119.914 -0.109 0.000 2.626 248 V HA -0.193 3.927 4.120 -0.000 0.000 0.252 248 V C 2.572 178.648 176.094 -0.030 0.000 1.067 248 V CA 2.133 64.384 62.300 -0.081 0.000 1.081 248 V CB -0.219 31.549 31.823 -0.091 0.000 0.686 248 V HN 0.583 nan 8.190 nan 0.000 0.468 249 S N -0.228 115.463 115.700 -0.014 0.000 2.377 249 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 249 S C 1.890 176.508 174.600 0.029 0.000 1.030 249 S CA 1.282 59.492 58.200 0.018 0.000 0.970 249 S CB -0.189 63.020 63.200 0.015 0.000 0.830 249 S HN 0.430 nan 8.310 nan 0.000 0.473 250 L N 1.865 123.097 121.223 0.015 0.000 2.083 250 L HA 0.145 4.485 4.340 -0.000 0.000 0.209 250 L C 2.208 179.099 176.870 0.035 0.000 1.083 250 L CA 2.238 57.092 54.840 0.024 0.000 0.752 250 L CB -1.340 40.725 42.059 0.009 0.000 0.899 250 L HN 0.356 nan 8.230 nan 0.000 0.433 251 G N -0.813 107.997 108.800 0.017 0.000 2.402 251 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.216 251 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.216 251 G C 1.714 176.642 174.900 0.047 0.000 1.162 251 G CA 0.790 45.901 45.100 0.020 0.000 0.777 251 G HN 0.446 nan 8.290 nan 0.000 0.539 252 K N 0.536 120.964 120.400 0.045 0.000 2.057 252 K HA 0.057 4.377 4.320 -0.000 0.000 0.207 252 K C 2.754 179.495 176.600 0.235 0.000 1.049 252 K CA 1.261 57.608 56.287 0.099 0.000 0.931 252 K CB -0.303 32.272 32.500 0.125 0.000 0.714 252 K HN 0.197 nan 8.250 nan 0.000 0.440 253 A N 0.298 123.228 122.820 0.184 0.000 1.969 253 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 253 A C 2.105 179.790 177.584 0.169 0.000 1.169 253 A CA 1.978 54.128 52.037 0.189 0.000 0.635 253 A CB -0.731 18.336 19.000 0.112 0.000 0.810 253 A HN 0.414 nan 8.150 nan 0.000 0.445 254 T N -1.104 113.525 114.554 0.126 0.000 2.851 254 T HA -0.040 4.310 4.350 -0.000 0.000 0.262 254 T C 1.577 176.320 174.700 0.071 0.000 1.043 254 T CA 1.237 63.388 62.100 0.085 0.000 1.140 254 T CB -0.364 68.541 68.868 0.061 0.000 0.872 254 T HN 0.480 nan 8.240 nan 0.000 0.446 255 F N 1.059 120.960 119.950 -0.082 0.000 2.065 255 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 255 F C 1.912 177.595 175.800 -0.195 0.000 1.112 255 F CA 1.446 59.326 58.000 -0.201 0.000 1.212 255 F CB -0.349 38.427 39.000 -0.375 0.000 0.975 255 F HN 0.146 nan 8.300 nan 0.000 0.476 256 Y N 0.230 120.625 120.300 0.158 0.000 2.373 256 Y HA -0.107 4.443 4.550 -0.000 0.000 0.293 256 Y C 2.576 178.449 175.900 -0.044 0.000 1.129 256 Y CA 1.306 59.439 58.100 0.054 0.000 1.226 256 Y CB -1.003 37.548 38.460 0.152 0.000 1.000 256 Y HN -0.167 nan 8.280 nan 0.000 0.549 257 K N 0.137 120.600 120.400 0.105 0.000 2.148 257 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 257 K C 2.073 178.648 176.600 -0.041 0.000 1.050 257 K CA 1.381 57.690 56.287 0.037 0.000 0.942 257 K CB -0.441 32.089 32.500 0.049 0.000 0.724 257 K HN 0.656 nan 8.250 nan 0.000 0.446 258 Q N 0.050 119.779 119.800 -0.119 0.000 2.187 258 Q HA -0.059 4.281 4.340 -0.000 0.000 0.199 258 Q C 2.152 178.021 176.000 -0.218 0.000 0.957 258 Q CA 1.139 56.843 55.803 -0.166 0.000 0.857 258 Q CB -0.348 28.259 28.738 -0.218 0.000 0.929 258 Q HN 0.269 nan 8.270 nan 0.000 0.453 259 L N 2.423 123.465 121.223 -0.301 0.000 1.997 259 L HA -0.132 4.208 4.340 -0.000 0.000 0.216 259 L C -0.506 176.260 176.870 -0.174 0.000 1.074 259 L CA 2.201 56.848 54.840 -0.322 0.000 0.763 259 L CB -1.287 40.559 42.059 -0.356 0.000 0.890 259 L HN 0.310 nan 8.230 nan 0.000 0.434 260 P HA -0.052 nan 4.420 nan 0.000 0.241 260 P C 0.132 177.390 177.300 -0.070 0.000 1.191 260 P CA 0.345 63.404 63.100 -0.069 0.000 0.771 260 P CB 0.058 31.735 31.700 -0.039 0.000 0.929 261 Q N 1.464 121.213 119.800 -0.086 0.000 2.368 261 Q HA 0.085 4.425 4.340 -0.000 0.000 0.237 261 Q C 0.649 176.603 176.000 -0.077 0.000 0.987 261 Q CA 0.040 55.799 55.803 -0.073 0.000 0.896 261 Q CB 0.624 29.318 28.738 -0.073 0.000 1.241 261 Q HN 0.346 nan 8.270 nan 0.000 0.485 262 D N 0.190 120.556 120.400 -0.057 0.000 2.361 262 D HA -0.077 4.563 4.640 -0.000 0.000 0.239 262 D C 0.958 177.223 176.300 -0.058 0.000 1.200 262 D CA -0.344 53.627 54.000 -0.048 0.000 0.915 262 D CB 1.149 41.932 40.800 -0.028 0.000 1.170 262 D HN 0.351 nan 8.370 nan 0.000 0.444 263 L N 1.898 123.093 121.223 -0.047 0.000 2.083 263 L HA -0.004 4.335 4.340 -0.000 0.000 0.209 263 L C 2.519 179.407 176.870 0.031 0.000 1.083 263 L CA 2.324 57.126 54.840 -0.063 0.000 0.752 263 L CB -0.883 41.178 42.059 0.004 0.000 0.899 263 L HN 0.750 nan 8.230 nan 0.000 0.433 264 G N -1.843 107.002 108.800 0.074 0.000 2.459 264 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 264 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 264 G C 1.439 176.423 174.900 0.139 0.000 1.183 264 G CA 1.370 46.546 45.100 0.127 0.000 0.776 264 G HN 0.431 nan 8.290 nan 0.000 0.552 265 T N 1.677 116.265 114.554 0.057 0.000 2.777 265 T HA 0.116 4.466 4.350 -0.000 0.000 0.266 265 T C 2.810 177.554 174.700 0.074 0.000 1.040 265 T CA 1.361 63.491 62.100 0.051 0.000 1.141 265 T CB -0.405 68.445 68.868 -0.030 0.000 0.868 265 T HN 0.385 nan 8.240 nan 0.000 0.444 266 A N 0.832 123.634 122.820 -0.029 0.000 1.917 266 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 266 A C 2.083 179.625 177.584 -0.069 0.000 1.182 266 A CA 1.575 53.542 52.037 -0.116 0.000 0.633 266 A CB -1.043 17.793 19.000 -0.274 0.000 0.819 266 A HN 0.515 nan 8.150 nan 0.000 0.448 267 Y N -2.197 118.133 120.300 0.049 0.000 2.314 267 Y HA -0.108 4.442 4.550 -0.000 0.000 0.293 267 Y C 2.221 178.155 175.900 0.057 0.000 1.129 267 Y CA 0.649 58.772 58.100 0.039 0.000 1.201 267 Y CB -0.929 37.548 38.460 0.029 0.000 0.999 267 Y HN 0.537 nan 8.280 nan 0.000 0.541 268 Y N -0.007 120.377 120.300 0.141 0.000 2.128 268 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 268 Y C 2.066 177.996 175.900 0.050 0.000 1.154 268 Y CA 1.692 59.838 58.100 0.075 0.000 1.149 268 Y CB -0.489 38.000 38.460 0.048 0.000 0.976 268 Y HN 0.010 nan 8.280 nan 0.000 0.505 269 L N -0.441 120.982 121.223 0.333 0.000 2.017 269 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 269 L C 2.607 179.512 176.870 0.058 0.000 1.073 269 L CA 2.052 57.014 54.840 0.202 0.000 0.745 269 L CB -1.019 41.124 42.059 0.140 0.000 0.894 269 L HN 0.392 nan 8.230 nan 0.000 0.432 270 T N -3.748 110.840 114.554 0.056 0.000 2.985 270 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 270 T C 1.976 176.694 174.700 0.031 0.000 1.076 270 T CA 0.967 63.091 62.100 0.040 0.000 1.135 270 T CB -0.358 68.533 68.868 0.040 0.000 0.890 270 T HN 0.418 nan 8.240 nan 0.000 0.480 271 S N 1.272 116.985 115.700 0.022 0.000 2.406 271 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 271 S C 2.195 176.749 174.600 -0.077 0.000 1.020 271 S CA 0.751 58.938 58.200 -0.021 0.000 0.965 271 S CB -0.536 62.642 63.200 -0.036 0.000 0.798 271 S HN 0.384 nan 8.310 nan 0.000 0.488 272 Q N 2.074 121.790 119.800 -0.139 0.000 2.124 272 Q HA 0.123 4.463 4.340 -0.000 0.000 0.202 272 Q C 2.118 178.085 176.000 -0.054 0.000 0.977 272 Q CA 1.779 57.499 55.803 -0.138 0.000 0.850 272 Q CB -0.903 27.713 28.738 -0.203 0.000 0.901 272 Q HN 0.707 nan 8.270 nan 0.000 0.429 273 A N -0.562 122.244 122.820 -0.023 0.000 2.014 273 A HA -0.094 4.225 4.320 -0.000 0.000 0.218 273 A C 1.889 179.471 177.584 -0.003 0.000 1.163 273 A CA 1.270 53.306 52.037 -0.001 0.000 0.652 273 A CB -0.355 18.654 19.000 0.015 0.000 0.808 273 A HN 0.371 nan 8.150 nan 0.000 0.449 274 M N -0.375 119.221 119.600 -0.006 0.000 2.175 274 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 274 M C 2.139 178.433 176.300 -0.010 0.000 1.063 274 M CA 1.245 56.542 55.300 -0.005 0.000 1.119 274 M CB -1.038 31.561 32.600 -0.002 0.000 1.377 274 M HN 0.265 nan 8.290 nan 0.000 0.415 275 V N 0.407 120.309 119.914 -0.020 0.000 2.323 275 V HA -0.227 3.893 4.120 -0.000 0.000 0.244 275 V C 1.968 178.056 176.094 -0.010 0.000 1.041 275 V CA 1.674 63.962 62.300 -0.020 0.000 1.025 275 V CB -0.793 31.009 31.823 -0.035 0.000 0.656 275 V HN 0.318 nan 8.190 nan 0.000 0.451 276 D N 0.242 120.636 120.400 -0.010 0.000 2.133 276 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 276 D C 2.028 178.331 176.300 0.005 0.000 0.997 276 D CA 1.840 55.839 54.000 -0.001 0.000 0.840 276 D CB -0.499 40.302 40.800 0.002 0.000 0.947 276 D HN 0.589 nan 8.370 nan 0.000 0.452 277 N N -0.144 118.558 118.700 0.003 0.000 2.205 277 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 277 N C 1.823 177.340 175.510 0.012 0.000 1.015 277 N CA 0.429 53.481 53.050 0.004 0.000 0.862 277 N CB 0.007 38.494 38.487 -0.001 0.000 0.986 277 N HN 0.091 nan 8.380 nan 0.000 0.429 278 L N -0.308 120.922 121.223 0.011 0.000 2.341 278 L HA 0.124 4.464 4.340 -0.000 0.000 0.214 278 L C 2.168 179.050 176.870 0.021 0.000 1.115 278 L CA 0.326 55.177 54.840 0.019 0.000 0.820 278 L CB -0.102 41.965 42.059 0.013 0.000 0.944 278 L HN 0.218 nan 8.230 nan 0.000 0.452 279 A N -0.274 122.556 122.820 0.016 0.000 2.167 279 A HA 0.103 4.423 4.320 -0.000 0.000 0.214 279 A C 1.096 178.694 177.584 0.023 0.000 1.151 279 A CA 0.182 52.229 52.037 0.017 0.000 0.735 279 A CB -0.306 18.701 19.000 0.012 0.000 0.802 279 A HN 0.229 nan 8.150 nan 0.000 0.467 280 L N -1.278 119.961 121.223 0.026 0.000 2.417 280 L HA 0.303 4.643 4.340 -0.000 0.000 0.268 280 L C 2.244 179.142 176.870 0.046 0.000 1.158 280 L CA -0.306 54.554 54.840 0.033 0.000 0.819 280 L CB 0.492 42.569 42.059 0.029 0.000 1.112 280 L HN 0.444 nan 8.230 nan 0.000 0.458 281 R N 1.682 122.211 120.500 0.049 0.000 2.096 281 R HA -0.194 4.145 4.340 -0.000 0.000 0.240 281 R C 1.441 177.793 176.300 0.087 0.000 1.139 281 R CA 2.313 58.447 56.100 0.056 0.000 0.952 281 R CB -1.361 28.968 30.300 0.049 0.000 0.854 281 R HN 0.788 nan 8.270 nan 0.000 0.436 282 D N -0.553 119.915 120.400 0.114 0.000 2.218 282 D HA -0.040 4.600 4.640 -0.000 0.000 0.204 282 D C 2.083 178.521 176.300 0.230 0.000 0.976 282 D CA 1.336 55.469 54.000 0.222 0.000 0.853 282 D CB -0.600 40.305 40.800 0.175 0.000 0.939 282 D HN 0.587 nan 8.370 nan 0.000 0.481 283 G N 0.616 109.488 108.800 0.120 0.000 2.484 283 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.215 283 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.215 283 G C 1.524 176.490 174.900 0.110 0.000 1.219 283 G CA 0.436 45.593 45.100 0.096 0.000 0.791 283 G HN 0.160 nan 8.290 nan 0.000 0.550 284 Q N 0.089 119.940 119.800 0.086 0.000 2.167 284 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 284 Q C 2.376 178.422 176.000 0.077 0.000 0.970 284 Q CA 1.374 57.220 55.803 0.072 0.000 0.855 284 Q CB -0.237 28.530 28.738 0.049 0.000 0.911 284 Q HN 0.582 nan 8.270 nan 0.000 0.438 285 E N 0.420 120.674 120.200 0.091 0.000 2.051 285 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 285 E C 1.964 178.596 176.600 0.053 0.000 0.991 285 E CA 1.681 58.111 56.400 0.051 0.000 0.799 285 E CB -0.774 28.948 29.700 0.038 0.000 0.748 285 E HN 0.340 nan 8.360 nan 0.000 0.449 286 G N 0.729 109.646 108.800 0.195 0.000 2.442 286 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 286 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 286 G C 1.741 176.748 174.900 0.178 0.000 1.141 286 G CA 1.061 46.308 45.100 0.244 0.000 0.763 286 G HN 0.334 nan 8.290 nan 0.000 0.554 287 I N 0.519 121.181 120.570 0.153 0.000 2.193 287 I HA -0.128 4.042 4.170 -0.000 0.000 0.240 287 I C 2.993 179.211 176.117 0.168 0.000 1.084 287 I CA 1.411 62.812 61.300 0.167 0.000 1.365 287 I CB -0.798 37.271 38.000 0.116 0.000 1.064 287 I HN 0.089 nan 8.210 nan 0.000 0.410 288 T N 1.283 115.893 114.554 0.093 0.000 2.665 288 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 288 T C 2.067 176.786 174.700 0.033 0.000 1.035 288 T CA 1.764 63.893 62.100 0.049 0.000 1.151 288 T CB -0.455 68.425 68.868 0.020 0.000 0.862 288 T HN 0.492 nan 8.240 nan 0.000 0.438 289 A N 0.954 123.789 122.820 0.024 0.000 1.940 289 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 289 A C 2.038 179.644 177.584 0.037 0.000 1.176 289 A CA 1.732 53.761 52.037 -0.012 0.000 0.631 289 A CB -0.948 18.004 19.000 -0.080 0.000 0.814 289 A HN 0.522 nan 8.150 nan 0.000 0.446 290 F N 0.401 120.337 119.950 -0.023 0.000 2.113 290 F HA -0.052 4.474 4.527 -0.000 0.000 0.297 290 F C 1.863 177.658 175.800 -0.007 0.000 1.103 290 F CA 1.582 59.578 58.000 -0.006 0.000 1.248 290 F CB -0.321 38.688 39.000 0.016 0.000 0.999 290 F HN 0.124 nan 8.300 nan 0.000 0.475 291 L N -0.175 120.937 121.223 -0.185 0.000 2.093 291 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 291 L C 2.097 178.846 176.870 -0.203 0.000 1.085 291 L CA 1.230 55.926 54.840 -0.241 0.000 0.755 291 L CB -0.705 41.340 42.059 -0.022 0.000 0.904 291 L HN 0.203 nan 8.230 nan 0.000 0.435 292 Q N 0.430 120.155 119.800 -0.124 0.000 2.322 292 Q HA 0.007 4.347 4.340 -0.000 0.000 0.203 292 Q C 0.613 176.541 176.000 -0.120 0.000 0.923 292 Q CA 0.495 56.236 55.803 -0.103 0.000 0.949 292 Q CB 0.252 28.952 28.738 -0.064 0.000 1.039 292 Q HN 0.431 nan 8.270 nan 0.000 0.496 293 K N 0.737 121.032 120.400 -0.176 0.000 3.148 293 K HA -0.255 4.065 4.320 -0.000 0.000 0.267 293 K C -0.315 176.231 176.600 -0.091 0.000 0.996 293 K CA 1.722 57.917 56.287 -0.154 0.000 0.737 293 K CB -2.632 29.780 32.500 -0.146 0.000 1.308 293 K HN 0.660 nan 8.250 nan 0.000 0.470 294 R N -1.697 118.757 120.500 -0.076 0.000 2.922 294 R HA 0.728 5.068 4.340 -0.000 0.000 0.256 294 R C -0.496 175.764 176.300 -0.067 0.000 1.138 294 R CA -1.145 54.915 56.100 -0.065 0.000 0.995 294 R CB 1.097 31.355 30.300 -0.070 0.000 1.226 294 R HN 0.107 nan 8.270 nan 0.000 0.481 295 K N 1.514 121.864 120.400 -0.083 0.000 2.218 295 K HA 0.280 4.600 4.320 -0.000 0.000 0.276 295 K C -2.063 174.406 176.600 -0.220 0.000 1.022 295 K CA -1.624 54.592 56.287 -0.118 0.000 0.946 295 K CB 0.878 33.317 32.500 -0.103 0.000 1.000 295 K HN 0.460 nan 8.250 nan 0.000 0.468 296 P HA 0.081 nan 4.420 nan 0.000 0.278 296 P C -0.763 176.047 177.300 -0.817 0.000 1.238 296 P CA -0.405 62.297 63.100 -0.663 0.000 0.794 296 P CB 0.835 31.878 31.700 -1.095 0.000 0.955 297 V N 2.764 122.266 119.914 -0.688 0.000 2.284 297 V HA 0.197 4.317 4.120 -0.000 0.000 0.274 297 V C -0.228 175.617 176.094 -0.415 0.000 1.023 297 V CA -0.586 61.431 62.300 -0.472 0.000 0.808 297 V CB -0.102 31.588 31.823 -0.221 0.000 1.035 297 V HN 0.523 nan 8.190 nan 0.000 0.445 298 W N 2.659 123.870 121.300 -0.148 0.000 2.304 298 W HA 0.345 5.005 4.660 -0.000 0.000 0.313 298 W C 1.640 177.914 176.519 -0.408 0.000 1.323 298 W CA -0.019 57.130 57.345 -0.326 0.000 1.223 298 W CB 0.990 30.141 29.460 -0.515 0.000 1.237 298 W HN 0.554 nan 8.180 nan 0.000 0.535 299 S N 1.690 117.360 115.700 -0.050 0.000 2.329 299 S HA -0.079 4.391 4.470 -0.000 0.000 0.215 299 S C 0.311 174.905 174.600 -0.010 0.000 1.031 299 S CA 1.313 59.502 58.200 -0.019 0.000 0.985 299 S CB -0.289 62.934 63.200 0.039 0.000 0.917 299 S HN 0.592 nan 8.310 nan 0.000 0.441 300 H N 0.000 119.147 119.070 0.129 0.000 2.539 300 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 300 H CA 0.000 56.092 56.048 0.073 0.000 1.023 300 H CB 0.000 29.803 29.762 0.069 0.000 1.292 300 H HN 0.000 nan 8.280 nan 0.000 0.496