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 2vg0_1_B DATA FIRST_RESID 30 DATA SEQUENCE DLPRHIAVLC DGNRRWARSA GYDDVSYGYR MGAAKIAEML RWCHEAGIEL DATA SEQUENCE ATVYLLSTEN LQRDPDELAA LIEIITDVVE EICAPANHWS VRTVGDLGLI DATA SEQUENCE GEEPARRLRG AVESTPEVAS FHVNVAVGYG GRREIVDAVR ALLSKELANG DATA SEQUENCE ATAEELVDAV TVEGISENLY TSGQPDPDLV IRTSGEQRLS GFLLWQSAYS DATA SEQUENCE EMWFTEAHWP AFRHVDFLRA LRDYSAR 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 30 D HA 0.000 nan 4.640 nan 0.000 0.175 30 D C 0.000 176.428 176.300 0.214 0.000 2.045 30 D CA 0.000 54.069 54.000 0.114 0.000 0.868 30 D CB 0.000 40.838 40.800 0.064 0.000 0.688 31 L N 2.630 123.937 121.223 0.141 0.000 2.289 31 L HA 0.607 4.947 4.340 -0.000 0.000 0.285 31 L C -2.127 174.750 176.870 0.011 0.000 1.049 31 L CA -1.665 53.209 54.840 0.056 0.000 0.804 31 L CB 1.006 43.086 42.059 0.035 0.000 1.195 31 L HN 0.080 nan 8.230 nan 0.000 0.428 32 P HA 0.146 nan 4.420 nan 0.000 0.268 32 P C 0.186 177.448 177.300 -0.063 0.000 1.205 32 P CA -0.114 62.801 63.100 -0.308 0.000 0.771 32 P CB 0.615 31.990 31.700 -0.542 0.000 0.858 33 R N 1.662 122.166 120.500 0.007 0.000 2.093 33 R HA -0.025 4.315 4.340 -0.000 0.000 0.224 33 R C 0.532 176.884 176.300 0.087 0.000 1.101 33 R CA 0.962 57.091 56.100 0.049 0.000 0.979 33 R CB -0.005 30.327 30.300 0.053 0.000 0.877 33 R HN 0.623 nan 8.270 nan 0.000 0.441 34 H N -0.431 118.606 119.070 -0.056 0.000 2.823 34 H HA 0.351 4.907 4.556 0.000 0.000 0.332 34 H C -1.212 174.070 175.328 -0.077 0.000 0.980 34 H CA -0.884 55.127 56.048 -0.062 0.000 1.286 34 H CB 0.921 30.640 29.762 -0.072 0.000 1.541 34 H HN 0.003 nan 8.280 nan 0.000 0.521 35 I N 4.143 124.833 120.570 0.199 0.000 2.412 35 I HA 0.470 4.640 4.170 -0.000 0.000 0.296 35 I C -0.171 175.997 176.117 0.084 0.000 0.987 35 I CA -0.739 60.592 61.300 0.051 0.000 1.180 35 I CB 1.716 39.771 38.000 0.092 0.000 1.340 35 I HN 0.577 nan 8.210 nan 0.000 0.455 36 A N 6.252 129.051 122.820 -0.036 0.000 2.330 36 A HA 0.812 5.132 4.320 -0.000 0.000 0.327 36 A C -0.849 176.807 177.584 0.119 0.000 1.155 36 A CA -0.491 51.573 52.037 0.044 0.000 0.803 36 A CB 1.406 20.336 19.000 -0.116 0.000 1.208 36 A HN 0.446 nan 8.150 nan 0.000 0.477 37 V N 3.103 123.085 119.914 0.113 0.000 2.483 37 V HA 0.380 4.500 4.120 -0.000 0.000 0.297 37 V C -0.928 175.010 176.094 -0.261 0.000 1.027 37 V CA -0.291 61.954 62.300 -0.091 0.000 0.855 37 V CB 1.302 32.992 31.823 -0.221 0.000 0.995 37 V HN 0.729 nan 8.190 nan 0.000 0.424 38 L N 4.433 125.503 121.223 -0.255 0.000 2.262 38 L HA 0.407 4.747 4.340 -0.000 0.000 0.288 38 L C 0.101 176.732 176.870 -0.398 0.000 1.035 38 L CA 0.086 54.730 54.840 -0.327 0.000 0.820 38 L CB 1.151 43.134 42.059 -0.127 0.000 1.204 38 L HN 0.686 nan 8.230 nan 0.000 0.424 39 C N 1.734 120.667 119.300 -0.611 0.000 2.861 39 C HA 0.208 4.668 4.460 -0.000 0.000 0.542 39 C C 0.646 175.475 174.990 -0.268 0.000 1.074 39 C CA -0.835 57.652 59.018 -0.884 0.000 1.232 39 C CB -1.679 25.214 27.740 -1.412 0.000 1.433 39 C HN 0.619 nan 8.230 nan 0.000 0.606 40 D N 0.201 120.580 120.400 -0.035 0.000 2.283 40 D HA 0.465 5.105 4.640 -0.000 0.000 0.248 40 D C 1.008 177.452 176.300 0.240 0.000 1.072 40 D CA 1.312 55.361 54.000 0.081 0.000 0.929 40 D CB 1.447 42.301 40.800 0.091 0.000 1.182 40 D HN 0.660 nan 8.370 nan 0.000 0.433 41 G N 2.623 111.549 108.800 0.209 0.000 2.134 41 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.209 41 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.209 41 G C 1.034 176.036 174.900 0.171 0.000 0.993 41 G CA 0.121 45.362 45.100 0.236 0.000 0.669 41 G HN 0.525 nan 8.290 nan 0.000 0.519 42 N N 0.304 119.111 118.700 0.178 0.000 2.106 42 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 42 N C 2.351 177.901 175.510 0.068 0.000 1.029 42 N CA 1.420 54.557 53.050 0.146 0.000 0.848 42 N CB -0.225 38.380 38.487 0.195 0.000 1.007 42 N HN 0.553 nan 8.380 nan 0.000 0.423 43 R N 0.985 121.466 120.500 -0.031 0.000 2.066 43 R HA 0.052 4.392 4.340 -0.000 0.000 0.232 43 R C 2.391 178.677 176.300 -0.023 0.000 1.131 43 R CA 0.944 56.995 56.100 -0.081 0.000 0.955 43 R CB -0.156 30.095 30.300 -0.081 0.000 0.851 43 R HN 0.207 nan 8.270 nan 0.000 0.432 44 R N -0.468 119.997 120.500 -0.060 0.000 2.096 44 R HA -0.196 4.143 4.340 -0.000 0.000 0.235 44 R C 1.976 178.114 176.300 -0.270 0.000 1.127 44 R CA 1.686 57.686 56.100 -0.167 0.000 0.968 44 R CB -0.337 29.825 30.300 -0.230 0.000 0.861 44 R HN 0.356 nan 8.270 nan 0.000 0.440 45 W N 1.243 122.256 121.300 -0.478 0.000 2.335 45 W HA -0.235 4.424 4.660 -0.001 0.000 0.311 45 W C 2.201 178.734 176.519 0.023 0.000 1.213 45 W CA 1.985 59.193 57.345 -0.229 0.000 1.274 45 W CB -0.346 29.087 29.460 -0.045 0.000 1.148 45 W HN 0.093 nan 8.180 nan 0.000 0.498 46 A N 0.626 123.547 122.820 0.169 0.000 1.858 46 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 46 A C 2.025 179.631 177.584 0.036 0.000 1.190 46 A CA 2.121 54.234 52.037 0.126 0.000 0.617 46 A CB -1.112 18.026 19.000 0.230 0.000 0.827 46 A HN 0.390 nan 8.150 nan 0.000 0.443 47 R N -0.416 120.078 120.500 -0.010 0.000 2.096 47 R HA -0.147 4.192 4.340 -0.000 0.000 0.240 47 R C 2.541 178.783 176.300 -0.096 0.000 1.139 47 R CA 1.911 57.985 56.100 -0.042 0.000 0.952 47 R CB -0.457 29.823 30.300 -0.034 0.000 0.854 47 R HN 0.509 nan 8.270 nan 0.000 0.436 48 S N -0.811 114.815 115.700 -0.124 0.000 2.399 48 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 48 S C 1.529 176.008 174.600 -0.202 0.000 1.022 48 S CA 1.159 59.287 58.200 -0.120 0.000 0.983 48 S CB -0.149 63.022 63.200 -0.049 0.000 0.803 48 S HN 0.518 nan 8.310 nan 0.000 0.480 49 A N -0.387 122.229 122.820 -0.339 0.000 2.337 49 A HA 0.540 4.859 4.320 -0.000 0.000 0.227 49 A C 1.409 178.659 177.584 -0.556 0.000 1.259 49 A CA 0.588 52.364 52.037 -0.436 0.000 0.870 49 A CB -1.038 17.605 19.000 -0.595 0.000 0.927 49 A HN 1.293 nan 8.150 nan 0.000 0.497 50 G N -1.464 107.107 108.800 -0.382 0.000 2.176 50 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 50 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 50 G C -0.264 174.369 174.900 -0.446 0.000 1.024 50 G CA 0.259 45.140 45.100 -0.365 0.000 0.755 50 G HN 0.442 nan 8.290 nan 0.000 0.507 51 Y N 0.093 120.311 120.300 -0.136 0.000 2.350 51 Y HA 0.411 4.960 4.550 -0.001 0.000 0.340 51 Y C 1.416 177.277 175.900 -0.065 0.000 1.006 51 Y CA -0.394 57.646 58.100 -0.099 0.000 1.166 51 Y CB 1.302 39.734 38.460 -0.047 0.000 1.168 51 Y HN 0.256 nan 8.280 nan 0.000 0.502 52 D N 1.062 121.503 120.400 0.068 0.000 2.117 52 D HA -0.196 4.444 4.640 -0.000 0.000 0.198 52 D C 0.076 176.410 176.300 0.056 0.000 0.982 52 D CA 1.178 55.199 54.000 0.035 0.000 0.828 52 D CB 0.178 40.984 40.800 0.011 0.000 0.967 52 D HN 0.449 nan 8.370 nan 0.000 0.464 53 D N -0.262 120.187 120.400 0.082 0.000 2.396 53 D HA 0.017 4.656 4.640 -0.000 0.000 0.225 53 D C 1.364 177.715 176.300 0.085 0.000 1.121 53 D CA -0.338 53.705 54.000 0.071 0.000 0.853 53 D CB 1.639 42.478 40.800 0.065 0.000 1.043 53 D HN 0.097 nan 8.370 nan 0.000 0.500 54 V N 2.063 121.992 119.914 0.025 0.000 3.217 54 V HA -0.082 4.038 4.120 -0.000 0.000 0.264 54 V C 1.998 177.958 176.094 -0.223 0.000 1.135 54 V CA 1.241 63.509 62.300 -0.053 0.000 1.142 54 V CB -0.812 30.954 31.823 -0.095 0.000 0.754 54 V HN 0.505 nan 8.190 nan 0.000 0.484 55 S N 0.158 115.795 115.700 -0.106 0.000 2.402 55 S HA -0.342 4.128 4.470 -0.000 0.000 0.233 55 S C 1.908 176.523 174.600 0.024 0.000 1.030 55 S CA 1.835 60.025 58.200 -0.017 0.000 1.003 55 S CB -1.158 62.126 63.200 0.139 0.000 0.813 55 S HN 0.746 nan 8.310 nan 0.000 0.477 56 Y N 2.966 123.220 120.300 -0.077 0.000 2.207 56 Y HA 0.044 4.594 4.550 -0.000 0.000 0.287 56 Y C 2.504 178.375 175.900 -0.049 0.000 1.156 56 Y CA 0.930 58.980 58.100 -0.083 0.000 1.182 56 Y CB -1.086 37.258 38.460 -0.194 0.000 0.979 56 Y HN 0.307 nan 8.280 nan 0.000 0.521 57 G N -0.960 107.810 108.800 -0.050 0.000 2.440 57 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.218 57 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.218 57 G C 1.310 176.133 174.900 -0.129 0.000 1.154 57 G CA 1.258 46.338 45.100 -0.032 0.000 0.767 57 G HN 0.467 nan 8.290 nan 0.000 0.552 58 Y N 0.740 121.013 120.300 -0.046 0.000 2.242 58 Y HA 0.040 4.590 4.550 -0.000 0.000 0.291 58 Y C 2.973 178.807 175.900 -0.110 0.000 1.137 58 Y CA 0.767 58.834 58.100 -0.054 0.000 1.181 58 Y CB -0.406 38.036 38.460 -0.029 0.000 0.989 58 Y HN 0.115 nan 8.280 nan 0.000 0.527 59 R N -1.153 119.330 120.500 -0.027 0.000 2.090 59 R HA -0.159 4.181 4.340 -0.000 0.000 0.228 59 R C 2.185 178.340 176.300 -0.242 0.000 1.110 59 R CA 1.525 57.552 56.100 -0.122 0.000 0.973 59 R CB -0.403 29.808 30.300 -0.149 0.000 0.869 59 R HN 0.260 nan 8.270 nan 0.000 0.440 60 M N 0.297 119.629 119.600 -0.446 0.000 2.132 60 M HA 0.000 4.480 4.480 -0.000 0.000 0.263 60 M C 2.016 178.101 176.300 -0.358 0.000 1.065 60 M CA 1.694 56.688 55.300 -0.509 0.000 1.122 60 M CB -0.534 31.544 32.600 -0.870 0.000 1.365 60 M HN 0.174 nan 8.290 nan 0.000 0.411 61 G N -0.839 107.837 108.800 -0.206 0.000 2.422 61 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.218 61 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.218 61 G C 1.548 176.571 174.900 0.205 0.000 1.146 61 G CA 0.975 46.135 45.100 0.101 0.000 0.769 61 G HN 0.648 nan 8.290 nan 0.000 0.547 62 A N 1.234 124.094 122.820 0.067 0.000 1.902 62 A HA 0.266 4.586 4.320 -0.000 0.000 0.217 62 A C 2.831 180.424 177.584 0.016 0.000 1.181 62 A CA 2.229 54.294 52.037 0.047 0.000 0.623 62 A CB -0.821 18.183 19.000 0.005 0.000 0.818 62 A HN 0.789 nan 8.150 nan 0.000 0.443 63 A N -0.364 122.426 122.820 -0.051 0.000 1.940 63 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 63 A C 2.077 179.602 177.584 -0.098 0.000 1.176 63 A CA 2.375 54.366 52.037 -0.077 0.000 0.631 63 A CB -0.387 18.548 19.000 -0.107 0.000 0.814 63 A HN 0.419 nan 8.150 nan 0.000 0.446 64 K N 0.121 120.444 120.400 -0.128 0.000 2.097 64 K HA 0.043 4.363 4.320 -0.000 0.000 0.205 64 K C 1.590 178.185 176.600 -0.008 0.000 1.050 64 K CA 1.218 57.367 56.287 -0.229 0.000 0.938 64 K CB -0.526 31.599 32.500 -0.626 0.000 0.718 64 K HN 0.529 nan 8.250 nan 0.000 0.442 65 I N 0.281 121.014 120.570 0.273 0.000 2.163 65 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 65 I C 2.205 178.352 176.117 0.051 0.000 1.085 65 I CA 1.404 62.856 61.300 0.253 0.000 1.347 65 I CB -0.434 37.655 38.000 0.149 0.000 1.044 65 I HN 0.227 nan 8.210 nan 0.000 0.408 66 A N 0.191 123.019 122.820 0.014 0.000 1.883 66 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 66 A C 2.260 179.776 177.584 -0.112 0.000 1.186 66 A CA 1.667 53.712 52.037 0.014 0.000 0.624 66 A CB -0.491 18.510 19.000 0.001 0.000 0.822 66 A HN 0.367 nan 8.150 nan 0.000 0.444 67 E N -1.017 119.003 120.200 -0.300 0.000 2.072 67 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 67 E C 1.963 177.755 176.600 -1.346 0.000 0.985 67 E CA 1.603 57.601 56.400 -0.670 0.000 0.801 67 E CB -0.431 28.899 29.700 -0.616 0.000 0.750 67 E HN 0.639 nan 8.360 nan 0.000 0.452 68 M N 0.709 119.660 119.600 -1.081 0.000 2.108 68 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 68 M C 2.039 178.078 176.300 -0.434 0.000 1.066 68 M CA 1.406 56.206 55.300 -0.834 0.000 1.107 68 M CB -0.419 32.142 32.600 -0.065 0.000 1.356 68 M HN 0.028 nan 8.290 nan 0.000 0.406 69 L N -0.898 120.193 121.223 -0.220 0.000 2.093 69 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 69 L C 2.705 179.449 176.870 -0.209 0.000 1.085 69 L CA 1.529 56.306 54.840 -0.105 0.000 0.755 69 L CB -0.761 41.305 42.059 0.010 0.000 0.904 69 L HN 0.370 nan 8.230 nan 0.000 0.435 70 R N -0.218 120.243 120.500 -0.064 0.000 2.083 70 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 70 R C 2.248 178.540 176.300 -0.015 0.000 1.137 70 R CA 2.016 58.146 56.100 0.050 0.000 0.951 70 R CB -0.250 30.073 30.300 0.040 0.000 0.851 70 R HN 0.319 nan 8.270 nan 0.000 0.434 71 W N 0.242 121.437 121.300 -0.174 0.000 2.338 71 W HA -0.165 4.495 4.660 -0.000 0.000 0.304 71 W C 2.423 178.790 176.519 -0.254 0.000 1.212 71 W CA 0.059 57.242 57.345 -0.271 0.000 1.264 71 W CB -1.513 27.599 29.460 -0.580 0.000 1.142 71 W HN 0.226 nan 8.180 nan 0.000 0.512 72 C N -1.465 117.774 119.300 -0.102 0.000 2.432 72 C HA -0.218 4.242 4.460 -0.000 0.000 0.277 72 C C 2.669 177.532 174.990 -0.212 0.000 1.249 72 C CA 1.482 60.512 59.018 0.020 0.000 1.725 72 C CB -1.725 26.079 27.740 0.107 0.000 2.028 72 C HN 0.438 nan 8.230 nan 0.000 0.477 73 H N 0.732 119.275 119.070 -0.879 0.000 2.290 73 H HA -0.154 4.402 4.556 -0.000 0.000 0.298 73 H C 2.154 177.304 175.328 -0.297 0.000 1.087 73 H CA 1.759 57.196 56.048 -1.019 0.000 1.291 73 H CB -0.121 28.973 29.762 -1.114 0.000 1.369 73 H HN 0.563 nan 8.280 nan 0.000 0.492 74 E N 0.099 120.158 120.200 -0.235 0.000 2.153 74 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 74 E C 2.142 178.727 176.600 -0.024 0.000 0.988 74 E CA 0.594 56.893 56.400 -0.167 0.000 0.811 74 E CB 0.024 29.689 29.700 -0.059 0.000 0.746 74 E HN 0.537 nan 8.360 nan 0.000 0.466 75 A N 0.203 123.069 122.820 0.076 0.000 2.169 75 A HA 0.202 4.522 4.320 -0.000 0.000 0.212 75 A C 1.745 179.385 177.584 0.093 0.000 1.153 75 A CA 0.922 53.044 52.037 0.143 0.000 0.756 75 A CB -0.101 19.088 19.000 0.315 0.000 0.813 75 A HN 0.332 nan 8.150 nan 0.000 0.471 76 G N -0.945 107.898 108.800 0.070 0.000 2.131 76 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.223 76 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.223 76 G C -0.058 174.917 174.900 0.124 0.000 0.990 76 G CA -0.030 45.124 45.100 0.089 0.000 0.671 76 G HN 0.280 nan 8.290 nan 0.000 0.521 77 I N 1.088 121.750 120.570 0.152 0.000 2.588 77 I HA 0.154 4.324 4.170 -0.000 0.000 0.283 77 I C 1.435 177.730 176.117 0.297 0.000 1.119 77 I CA 0.224 61.642 61.300 0.197 0.000 1.419 77 I CB 0.720 38.870 38.000 0.251 0.000 1.394 77 I HN 0.313 nan 8.210 nan 0.000 0.562 78 E N 3.953 124.272 120.200 0.198 0.000 2.170 78 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 78 E C -0.206 176.417 176.600 0.038 0.000 0.981 78 E CA 0.642 57.141 56.400 0.165 0.000 0.830 78 E CB 0.339 30.066 29.700 0.046 0.000 0.775 78 E HN 0.358 nan 8.360 nan 0.000 0.470 79 L N -0.371 120.820 121.223 -0.054 0.000 2.482 79 L HA 0.593 4.933 4.340 -0.000 0.000 0.263 79 L C -1.930 174.837 176.870 -0.171 0.000 0.957 79 L CA -0.741 53.913 54.840 -0.310 0.000 0.836 79 L CB 2.014 43.779 42.059 -0.490 0.000 1.324 79 L HN -0.134 nan 8.230 nan 0.000 0.406 80 A N 2.506 125.162 122.820 -0.274 0.000 2.371 80 A HA 0.859 5.179 4.320 -0.000 0.000 0.311 80 A C -0.794 176.750 177.584 -0.067 0.000 1.068 80 A CA -0.450 51.569 52.037 -0.031 0.000 0.744 80 A CB 1.415 20.448 19.000 0.054 0.000 1.239 80 A HN 0.651 nan 8.150 nan 0.000 0.435 81 T N 2.037 116.654 114.554 0.106 0.000 2.779 81 T HA 0.570 4.920 4.350 -0.000 0.000 0.280 81 T C -0.211 174.561 174.700 0.120 0.000 0.987 81 T CA -0.356 61.803 62.100 0.099 0.000 0.966 81 T CB 1.039 70.004 68.868 0.162 0.000 0.933 81 T HN 1.289 nan 8.240 nan 0.000 0.442 82 V N 1.816 121.756 119.914 0.043 0.000 2.448 82 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 82 V C -0.786 175.271 176.094 -0.062 0.000 1.025 82 V CA -1.177 61.092 62.300 -0.053 0.000 0.859 82 V CB 1.207 32.966 31.823 -0.107 0.000 0.988 82 V HN 0.928 nan 8.190 nan 0.000 0.431 83 Y N 4.475 124.502 120.300 -0.456 0.000 2.452 83 Y HA 0.424 4.974 4.550 -0.001 0.000 0.348 83 Y C 0.757 176.414 175.900 -0.405 0.000 0.985 83 Y CA -0.711 57.022 58.100 -0.610 0.000 1.214 83 Y CB 1.219 38.964 38.460 -1.192 0.000 1.136 83 Y HN 0.759 nan 8.280 nan 0.000 0.523 84 L N 5.448 126.654 121.223 -0.029 0.000 2.362 84 L HA 0.163 4.502 4.340 -0.000 0.000 0.204 84 L C -0.837 175.899 176.870 -0.224 0.000 1.060 84 L CA 0.246 54.993 54.840 -0.156 0.000 0.827 84 L CB 0.456 42.459 42.059 -0.093 0.000 1.027 84 L HN 0.448 nan 8.230 nan 0.000 0.474 85 L N 0.149 121.287 121.223 -0.142 0.000 2.580 85 L HA 0.309 4.649 4.340 -0.000 0.000 0.266 85 L C -0.136 176.712 176.870 -0.035 0.000 0.955 85 L CA -0.223 54.520 54.840 -0.163 0.000 0.886 85 L CB 1.792 43.793 42.059 -0.097 0.000 1.263 85 L HN 0.051 nan 8.230 nan 0.000 0.406 86 S N 0.970 116.562 115.700 -0.180 0.000 2.652 86 S HA 0.392 4.862 4.470 -0.000 0.000 0.270 86 S C 1.245 175.877 174.600 0.053 0.000 1.243 86 S CA 0.183 58.417 58.200 0.057 0.000 0.999 86 S CB 1.199 64.352 63.200 -0.079 0.000 0.973 86 S HN 0.806 nan 8.310 nan 0.000 0.544 87 T N -1.020 113.594 114.554 0.100 0.000 2.881 87 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 87 T C 1.227 175.940 174.700 0.022 0.000 1.068 87 T CA 1.431 63.559 62.100 0.047 0.000 1.131 87 T CB -0.687 68.205 68.868 0.040 0.000 0.871 87 T HN 0.714 nan 8.240 nan 0.000 0.479 88 E N 1.786 122.000 120.200 0.023 0.000 2.017 88 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 88 E C 2.346 178.936 176.600 -0.018 0.000 0.997 88 E CA 1.172 57.575 56.400 0.005 0.000 0.804 88 E CB -0.322 29.383 29.700 0.009 0.000 0.757 88 E HN 0.358 nan 8.360 nan 0.000 0.448 89 N N 0.405 119.074 118.700 -0.053 0.000 2.314 89 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 89 N C 1.227 176.705 175.510 -0.052 0.000 1.007 89 N CA 0.876 53.882 53.050 -0.074 0.000 0.883 89 N CB -0.161 38.239 38.487 -0.146 0.000 0.969 89 N HN 0.165 nan 8.380 nan 0.000 0.441 90 L N 0.411 121.612 121.223 -0.036 0.000 2.650 90 L HA 0.010 4.350 4.340 -0.000 0.000 0.235 90 L C 0.879 177.742 176.870 -0.011 0.000 1.149 90 L CA 0.465 55.290 54.840 -0.025 0.000 0.887 90 L CB 0.063 42.112 42.059 -0.016 0.000 1.021 90 L HN -0.004 nan 8.230 nan 0.000 0.441 91 Q N -0.370 119.426 119.800 -0.006 0.000 2.157 91 Q HA 0.244 4.584 4.340 -0.000 0.000 0.229 91 Q C 0.165 176.170 176.000 0.008 0.000 0.827 91 Q CA -0.008 55.797 55.803 0.002 0.000 1.055 91 Q CB 0.612 29.353 28.738 0.005 0.000 1.157 91 Q HN 0.379 nan 8.270 nan 0.000 0.482 92 R N 0.992 121.498 120.500 0.009 0.000 2.649 92 R HA 0.085 4.425 4.340 -0.000 0.000 0.270 92 R C -0.057 176.257 176.300 0.025 0.000 1.105 92 R CA -0.470 55.644 56.100 0.024 0.000 1.193 92 R CB 0.318 30.640 30.300 0.038 0.000 1.120 92 R HN 0.075 nan 8.270 nan 0.000 0.561 93 D N 0.945 121.365 120.400 0.034 0.000 2.648 93 D HA -0.065 4.575 4.640 -0.000 0.000 0.229 93 D C -1.609 174.710 176.300 0.032 0.000 1.119 93 D CA -0.760 53.260 54.000 0.032 0.000 0.850 93 D CB 0.845 41.668 40.800 0.039 0.000 1.169 93 D HN 0.124 nan 8.370 nan 0.000 0.489 94 P HA -0.115 nan 4.420 nan 0.000 0.216 94 P C 0.542 177.859 177.300 0.027 0.000 1.150 94 P CA 0.924 64.037 63.100 0.020 0.000 0.837 94 P CB 0.203 31.912 31.700 0.016 0.000 0.786 95 D N -0.985 119.435 120.400 0.034 0.000 2.117 95 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 95 D C 1.997 178.333 176.300 0.061 0.000 0.982 95 D CA 1.026 55.051 54.000 0.041 0.000 0.828 95 D CB -0.450 40.374 40.800 0.040 0.000 0.967 95 D HN 0.284 nan 8.370 nan 0.000 0.464 96 E N -0.346 119.900 120.200 0.076 0.000 2.046 96 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 96 E C 1.983 178.648 176.600 0.110 0.000 0.982 96 E CA 0.356 56.833 56.400 0.129 0.000 0.800 96 E CB -0.027 29.760 29.700 0.145 0.000 0.756 96 E HN 0.066 nan 8.360 nan 0.000 0.449 97 L N 0.905 122.160 121.223 0.053 0.000 2.046 97 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 97 L C 2.211 179.074 176.870 -0.011 0.000 1.077 97 L CA 2.124 56.964 54.840 -0.000 0.000 0.747 97 L CB -0.788 41.267 42.059 -0.006 0.000 0.896 97 L HN 0.177 nan 8.230 nan 0.000 0.432 98 A N -0.497 122.330 122.820 0.010 0.000 1.883 98 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 98 A C 2.466 180.056 177.584 0.011 0.000 1.186 98 A CA 2.073 54.114 52.037 0.007 0.000 0.624 98 A CB -1.229 17.780 19.000 0.016 0.000 0.822 98 A HN 0.566 nan 8.150 nan 0.000 0.444 99 A N -0.551 122.293 122.820 0.040 0.000 1.877 99 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 99 A C 2.155 179.754 177.584 0.026 0.000 1.186 99 A CA 1.806 53.879 52.037 0.061 0.000 0.620 99 A CB -0.734 18.339 19.000 0.121 0.000 0.822 99 A HN 0.747 nan 8.150 nan 0.000 0.443 100 L N 0.003 121.210 121.223 -0.027 0.000 2.012 100 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 100 L C 2.248 179.016 176.870 -0.169 0.000 1.073 100 L CA 1.871 56.571 54.840 -0.233 0.000 0.748 100 L CB -0.457 41.315 42.059 -0.478 0.000 0.891 100 L HN 0.450 nan 8.230 nan 0.000 0.431 101 I N -0.715 119.790 120.570 -0.108 0.000 2.226 101 I HA -0.225 3.944 4.170 -0.000 0.000 0.245 101 I C 2.399 178.482 176.117 -0.056 0.000 1.100 101 I CA 0.913 62.164 61.300 -0.081 0.000 1.374 101 I CB -0.368 37.599 38.000 -0.056 0.000 1.057 101 I HN 0.309 nan 8.210 nan 0.000 0.413 102 E N 0.765 120.944 120.200 -0.036 0.000 2.077 102 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 102 E C 2.260 178.846 176.600 -0.024 0.000 0.989 102 E CA 1.340 57.727 56.400 -0.021 0.000 0.800 102 E CB -0.230 29.468 29.700 -0.003 0.000 0.746 102 E HN 0.529 nan 8.360 nan 0.000 0.452 103 I N 0.706 121.259 120.570 -0.029 0.000 2.252 103 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 103 I C 2.434 178.523 176.117 -0.046 0.000 1.102 103 I CA 0.791 62.076 61.300 -0.025 0.000 1.385 103 I CB -0.203 37.792 38.000 -0.009 0.000 1.064 103 I HN 0.020 nan 8.210 nan 0.000 0.414 104 I N 0.294 120.818 120.570 -0.077 0.000 2.226 104 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 104 I C 2.489 178.576 176.117 -0.050 0.000 1.100 104 I CA 1.540 62.794 61.300 -0.077 0.000 1.374 104 I CB -0.490 37.448 38.000 -0.103 0.000 1.057 104 I HN 0.256 nan 8.210 nan 0.000 0.413 105 T N -0.026 114.502 114.554 -0.043 0.000 2.746 105 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 105 T C 1.504 176.188 174.700 -0.026 0.000 1.039 105 T CA 1.513 63.594 62.100 -0.032 0.000 1.142 105 T CB -0.307 68.545 68.868 -0.028 0.000 0.866 105 T HN 0.305 nan 8.240 nan 0.000 0.444 106 D N 0.851 121.236 120.400 -0.024 0.000 2.104 106 D HA -0.068 4.572 4.640 -0.000 0.000 0.194 106 D C 2.311 178.599 176.300 -0.020 0.000 0.994 106 D CA 0.672 54.659 54.000 -0.021 0.000 0.830 106 D CB -0.679 40.111 40.800 -0.016 0.000 0.959 106 D HN 0.173 nan 8.370 nan 0.000 0.452 107 V N 0.780 120.683 119.914 -0.018 0.000 2.252 107 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 107 V C 2.679 178.773 176.094 0.000 0.000 1.056 107 V CA 1.273 63.568 62.300 -0.008 0.000 1.022 107 V CB -0.512 31.303 31.823 -0.013 0.000 0.641 107 V HN 0.064 nan 8.190 nan 0.000 0.445 108 V N -0.392 119.516 119.914 -0.010 0.000 2.343 108 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 108 V C 2.382 178.470 176.094 -0.009 0.000 1.051 108 V CA 2.075 64.372 62.300 -0.005 0.000 1.036 108 V CB -0.704 31.109 31.823 -0.017 0.000 0.654 108 V HN 0.616 nan 8.190 nan 0.000 0.451 109 E N -0.134 120.053 120.200 -0.021 0.000 2.085 109 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 109 E C 2.276 178.849 176.600 -0.046 0.000 0.994 109 E CA 1.585 57.965 56.400 -0.033 0.000 0.801 109 E CB -0.126 29.554 29.700 -0.033 0.000 0.743 109 E HN 0.712 nan 8.360 nan 0.000 0.453 110 E N 0.841 121.017 120.200 -0.040 0.000 2.051 110 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 110 E C 2.105 178.661 176.600 -0.072 0.000 0.991 110 E CA 0.867 57.231 56.400 -0.060 0.000 0.799 110 E CB -0.049 29.627 29.700 -0.040 0.000 0.748 110 E HN 0.220 nan 8.360 nan 0.000 0.449 111 I N 0.527 121.105 120.570 0.014 0.000 2.264 111 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 111 I C 2.028 178.167 176.117 0.037 0.000 1.111 111 I CA 0.696 62.075 61.300 0.131 0.000 1.382 111 I CB -0.105 38.018 38.000 0.206 0.000 1.060 111 I HN 0.323 nan 8.210 nan 0.000 0.418 112 C N 1.171 120.458 119.300 -0.022 0.000 2.626 112 C HA 0.393 4.852 4.460 -0.000 0.000 0.266 112 C C 1.507 176.420 174.990 -0.129 0.000 1.317 112 C CA -0.963 58.024 59.018 -0.052 0.000 1.716 112 C CB -1.775 25.944 27.740 -0.034 0.000 1.819 112 C HN 0.398 nan 8.230 nan 0.000 0.578 113 A N 2.390 125.099 122.820 -0.185 0.000 2.546 113 A HA 0.255 4.575 4.320 -0.000 0.000 0.243 113 A C -0.739 176.667 177.584 -0.297 0.000 1.063 113 A CA -0.350 51.557 52.037 -0.216 0.000 0.757 113 A CB 0.023 18.885 19.000 -0.230 0.000 0.991 113 A HN 0.315 nan 8.150 nan 0.000 0.503 114 P HA -0.213 nan 4.420 nan 0.000 0.217 114 P C 1.539 178.444 177.300 -0.657 0.000 1.148 114 P CA 2.141 65.032 63.100 -0.349 0.000 0.828 114 P CB 0.118 31.689 31.700 -0.215 0.000 0.783 115 A N -0.590 121.938 122.820 -0.486 0.000 2.070 115 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 115 A C 2.097 179.369 177.584 -0.521 0.000 1.159 115 A CA 1.551 53.315 52.037 -0.455 0.000 0.656 115 A CB -1.154 17.703 19.000 -0.238 0.000 0.800 115 A HN 0.143 nan 8.150 nan 0.000 0.453 116 N N -0.601 117.713 118.700 -0.643 0.000 2.270 116 N HA -0.096 4.644 4.740 -0.000 0.000 0.181 116 N C -0.142 175.051 175.510 -0.530 0.000 1.016 116 N CA 1.038 53.565 53.050 -0.872 0.000 0.870 116 N CB -0.382 37.156 38.487 -1.583 0.000 0.979 116 N HN 0.620 nan 8.380 nan 0.000 0.431 117 H N -1.804 117.112 119.070 -0.256 0.000 2.713 117 H HA -0.173 4.383 4.556 -0.000 0.000 0.311 117 H C -0.724 174.653 175.328 0.082 0.000 1.175 117 H CA 0.644 56.654 56.048 -0.064 0.000 1.143 117 H CB -1.939 27.820 29.762 -0.005 0.000 1.434 117 H HN 0.285 nan 8.280 nan 0.000 0.418 118 W N 0.847 122.118 121.300 -0.048 0.000 2.438 118 W HA 0.444 5.104 4.660 0.000 0.000 0.324 118 W C 0.809 177.207 176.519 -0.201 0.000 1.119 118 W CA -0.922 56.351 57.345 -0.121 0.000 1.221 118 W CB 1.186 30.605 29.460 -0.069 0.000 1.253 118 W HN 0.042 nan 8.180 nan 0.000 0.555 119 S N 2.171 117.778 115.700 -0.156 0.000 2.465 119 S HA 0.594 5.064 4.470 -0.000 0.000 0.279 119 S C -0.763 173.727 174.600 -0.183 0.000 1.201 119 S CA -0.373 57.671 58.200 -0.260 0.000 1.053 119 S CB 0.149 62.979 63.200 -0.615 0.000 0.953 119 S HN 0.200 nan 8.310 nan 0.000 0.488 120 V N 5.957 125.825 119.914 -0.076 0.000 2.715 120 V HA 0.675 4.795 4.120 -0.000 0.000 0.310 120 V C 0.074 176.145 176.094 -0.039 0.000 1.054 120 V CA -0.957 61.311 62.300 -0.053 0.000 0.928 120 V CB 1.883 33.700 31.823 -0.010 0.000 1.007 120 V HN 0.882 nan 8.190 nan 0.000 0.437 121 R N 1.257 121.729 120.500 -0.046 0.000 2.621 121 R HA 0.543 4.883 4.340 -0.000 0.000 0.284 121 R C -0.967 175.302 176.300 -0.052 0.000 0.998 121 R CA -0.410 55.670 56.100 -0.033 0.000 0.895 121 R CB 2.117 32.404 30.300 -0.022 0.000 1.195 121 R HN 0.776 nan 8.270 nan 0.000 0.450 122 T N 3.056 117.579 114.554 -0.053 0.000 2.794 122 T HA 0.226 4.576 4.350 -0.000 0.000 0.296 122 T C -0.466 174.124 174.700 -0.184 0.000 0.949 122 T CA -0.194 61.848 62.100 -0.096 0.000 1.101 122 T CB 1.062 69.883 68.868 -0.078 0.000 0.905 122 T HN 0.225 nan 8.240 nan 0.000 0.516 123 V N 3.791 123.550 119.914 -0.257 0.000 2.304 123 V HA 0.770 4.890 4.120 -0.000 0.000 0.278 123 V C 0.643 176.404 176.094 -0.556 0.000 1.018 123 V CA 0.053 62.081 62.300 -0.454 0.000 0.814 123 V CB 0.290 31.985 31.823 -0.214 0.000 1.021 123 V HN 1.249 nan 8.190 nan 0.000 0.440 124 G N 3.992 111.998 108.800 -1.324 0.000 2.347 124 G HA2 0.109 4.069 3.960 -0.000 0.000 0.341 124 G HA3 0.109 4.069 3.960 -0.000 0.000 0.341 124 G C -1.671 173.051 174.900 -0.297 0.000 1.287 124 G CA -0.650 44.103 45.100 -0.578 0.000 0.984 124 G HN 0.539 nan 8.290 nan 0.000 0.526 125 D N 0.474 120.862 120.400 -0.020 0.000 2.454 125 D HA 0.469 5.109 4.640 -0.000 0.000 0.225 125 D C 1.754 178.064 176.300 0.016 0.000 1.081 125 D CA -0.620 53.411 54.000 0.053 0.000 0.864 125 D CB 0.753 41.605 40.800 0.088 0.000 1.040 125 D HN 0.346 nan 8.370 nan 0.000 0.517 126 L N 2.633 123.858 121.223 0.004 0.000 2.450 126 L HA 0.025 4.365 4.340 -0.000 0.000 0.224 126 L C 2.301 179.174 176.870 0.004 0.000 1.149 126 L CA 0.799 55.637 54.840 -0.002 0.000 0.816 126 L CB -0.079 41.976 42.059 -0.007 0.000 0.932 126 L HN 0.465 nan 8.230 nan 0.000 0.449 127 G N 0.208 109.016 108.800 0.014 0.000 2.498 127 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.219 127 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.219 127 G C 1.505 176.409 174.900 0.008 0.000 1.119 127 G CA 0.296 45.403 45.100 0.011 0.000 0.766 127 G HN 0.339 nan 8.290 nan 0.000 0.552 128 L N 0.446 121.675 121.223 0.009 0.000 2.558 128 L HA 0.262 4.602 4.340 -0.000 0.000 0.225 128 L C 2.213 179.082 176.870 -0.003 0.000 1.128 128 L CA 0.217 55.060 54.840 0.006 0.000 0.868 128 L CB -0.016 42.050 42.059 0.012 0.000 1.006 128 L HN 0.422 nan 8.230 nan 0.000 0.454 129 I N -3.140 117.426 120.570 -0.006 0.000 4.018 129 I HA 0.515 4.685 4.170 -0.000 0.000 0.337 129 I C 0.621 176.730 176.117 -0.013 0.000 1.327 129 I CA -0.171 61.120 61.300 -0.015 0.000 1.100 129 I CB 0.178 38.165 38.000 -0.022 0.000 1.025 129 I HN 0.048 nan 8.210 nan 0.000 0.396 130 G N 2.136 110.932 108.800 -0.008 0.000 2.712 130 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.686 130 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.686 130 G C -0.057 174.839 174.900 -0.006 0.000 1.181 130 G CA 0.051 45.147 45.100 -0.007 0.000 0.762 130 G HN 0.389 nan 8.290 nan 0.000 0.641 131 E N 0.165 120.362 120.200 -0.004 0.000 2.051 131 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 131 E C 2.254 178.851 176.600 -0.006 0.000 0.991 131 E CA 2.202 58.599 56.400 -0.004 0.000 0.799 131 E CB 0.055 29.753 29.700 -0.003 0.000 0.748 131 E HN 0.543 nan 8.360 nan 0.000 0.449 132 E N -0.242 119.954 120.200 -0.006 0.000 2.047 132 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 132 E C -0.485 176.109 176.600 -0.010 0.000 0.987 132 E CA 1.289 57.685 56.400 -0.007 0.000 0.799 132 E CB -1.572 28.124 29.700 -0.006 0.000 0.752 132 E HN 0.367 nan 8.360 nan 0.000 0.449 133 P HA -0.111 nan 4.420 nan 0.000 0.215 133 P C 1.321 178.612 177.300 -0.016 0.000 1.153 133 P CA 2.013 65.104 63.100 -0.016 0.000 0.853 133 P CB -0.141 31.547 31.700 -0.020 0.000 0.788 134 A N 0.097 122.909 122.820 -0.013 0.000 1.908 134 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 134 A C 2.449 180.027 177.584 -0.010 0.000 1.181 134 A CA 1.898 53.928 52.037 -0.011 0.000 0.627 134 A CB -1.277 17.719 19.000 -0.007 0.000 0.818 134 A HN 0.051 nan 8.150 nan 0.000 0.445 135 R N -0.521 119.973 120.500 -0.009 0.000 2.083 135 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 135 R C 2.403 178.696 176.300 -0.011 0.000 1.137 135 R CA 1.770 57.865 56.100 -0.008 0.000 0.951 135 R CB -0.260 30.036 30.300 -0.007 0.000 0.851 135 R HN 0.533 nan 8.270 nan 0.000 0.434 136 R N 0.105 120.597 120.500 -0.013 0.000 2.075 136 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 136 R C 2.449 178.739 176.300 -0.018 0.000 1.126 136 R CA 1.383 57.473 56.100 -0.016 0.000 0.963 136 R CB -0.288 30.002 30.300 -0.016 0.000 0.858 136 R HN 0.277 nan 8.270 nan 0.000 0.435 137 L N 0.137 121.349 121.223 -0.019 0.000 2.017 137 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 137 L C 2.813 179.672 176.870 -0.018 0.000 1.073 137 L CA 1.357 56.185 54.840 -0.021 0.000 0.745 137 L CB -0.381 41.664 42.059 -0.023 0.000 0.894 137 L HN 0.211 nan 8.230 nan 0.000 0.432 138 R N 0.063 120.554 120.500 -0.015 0.000 2.081 138 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 138 R C 2.184 178.477 176.300 -0.012 0.000 1.131 138 R CA 1.495 57.588 56.100 -0.012 0.000 0.960 138 R CB -0.444 29.852 30.300 -0.007 0.000 0.856 138 R HN 0.386 nan 8.270 nan 0.000 0.436 139 G N 0.006 108.798 108.800 -0.013 0.000 2.418 139 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 139 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 139 G C 1.509 176.398 174.900 -0.018 0.000 1.158 139 G CA 0.801 45.893 45.100 -0.014 0.000 0.771 139 G HN 0.487 nan 8.290 nan 0.000 0.545 140 A N 0.119 122.926 122.820 -0.021 0.000 1.858 140 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 140 A C 2.619 180.189 177.584 -0.023 0.000 1.190 140 A CA 1.949 53.971 52.037 -0.025 0.000 0.617 140 A CB -0.761 18.224 19.000 -0.026 0.000 0.827 140 A HN 0.267 nan 8.150 nan 0.000 0.443 141 V N 0.250 120.153 119.914 -0.019 0.000 2.343 141 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 141 V C 2.331 178.417 176.094 -0.015 0.000 1.051 141 V CA 2.216 64.507 62.300 -0.017 0.000 1.036 141 V CB -0.907 30.905 31.823 -0.017 0.000 0.654 141 V HN 0.631 nan 8.190 nan 0.000 0.451 142 E N 0.635 120.828 120.200 -0.012 0.000 2.265 142 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 142 E C 2.235 178.828 176.600 -0.011 0.000 0.996 142 E CA 1.394 57.789 56.400 -0.009 0.000 0.832 142 E CB -0.181 29.515 29.700 -0.007 0.000 0.756 142 E HN 0.755 nan 8.360 nan 0.000 0.491 143 S N 0.421 116.111 115.700 -0.017 0.000 2.522 143 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 143 S C 1.177 175.763 174.600 -0.023 0.000 0.986 143 S CA 0.479 58.666 58.200 -0.021 0.000 0.929 143 S CB -0.485 62.697 63.200 -0.030 0.000 0.769 143 S HN 0.206 nan 8.310 nan 0.000 0.529 144 T N 1.209 115.750 114.554 -0.022 0.000 2.913 144 T HA 0.535 4.885 4.350 -0.000 0.000 0.287 144 T C -2.660 172.033 174.700 -0.013 0.000 1.008 144 T CA -1.936 60.151 62.100 -0.022 0.000 1.067 144 T CB 0.711 69.567 68.868 -0.019 0.000 0.996 144 T HN 0.109 nan 8.240 nan 0.000 0.513 145 P HA 0.170 nan 4.420 nan 0.000 0.271 145 P C 0.478 177.767 177.300 -0.019 0.000 1.218 145 P CA -0.293 62.808 63.100 0.001 0.000 0.780 145 P CB 1.002 32.716 31.700 0.023 0.000 0.901 146 E N 1.216 121.417 120.200 0.001 0.000 2.107 146 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 146 E C -0.160 176.461 176.600 0.036 0.000 0.982 146 E CA 0.692 57.102 56.400 0.017 0.000 0.809 146 E CB 0.249 29.965 29.700 0.028 0.000 0.756 146 E HN 0.187 nan 8.360 nan 0.000 0.459 147 V N 1.003 120.934 119.914 0.028 0.000 2.417 147 V HA 0.683 4.803 4.120 -0.000 0.000 0.291 147 V C -0.233 175.869 176.094 0.014 0.000 1.024 147 V CA -0.051 62.283 62.300 0.056 0.000 0.861 147 V CB 1.118 32.977 31.823 0.060 0.000 0.985 147 V HN 0.331 nan 8.190 nan 0.000 0.436 148 A N 3.160 125.982 122.820 0.004 0.000 2.601 148 A HA 0.653 4.973 4.320 -0.000 0.000 0.291 148 A C 0.570 178.208 177.584 0.090 0.000 1.075 148 A CA 0.183 52.215 52.037 -0.008 0.000 0.671 148 A CB 1.306 20.235 19.000 -0.118 0.000 1.277 148 A HN 0.961 nan 8.150 nan 0.000 0.417 149 S N -0.394 115.392 115.700 0.142 0.000 2.461 149 S HA 0.219 4.689 4.470 -0.000 0.000 0.228 149 S C 0.202 174.972 174.600 0.284 0.000 1.005 149 S CA 1.012 59.341 58.200 0.215 0.000 0.942 149 S CB -0.187 63.152 63.200 0.231 0.000 0.776 149 S HN 1.254 nan 8.310 nan 0.000 0.514 150 F N 2.503 122.420 119.950 -0.055 0.000 2.540 150 F HA 0.537 5.064 4.527 -0.001 0.000 0.317 150 F C -0.510 175.119 175.800 -0.285 0.000 1.104 150 F CA -1.541 56.334 58.000 -0.207 0.000 0.913 150 F CB 1.428 40.014 39.000 -0.689 0.000 1.170 150 F HN 0.072 nan 8.300 nan 0.000 0.450 151 H N 4.731 123.255 119.070 -0.909 0.000 2.538 151 H HA 0.668 5.224 4.556 -0.000 0.000 0.353 151 H C -1.274 173.456 175.328 -0.996 0.000 1.109 151 H CA -0.968 54.661 56.048 -0.698 0.000 1.192 151 H CB 2.423 31.941 29.762 -0.407 0.000 1.555 151 H HN 0.368 nan 8.280 nan 0.000 0.518 152 V N 3.504 123.086 119.914 -0.554 0.000 2.531 152 V HA 0.131 4.250 4.120 -0.000 0.000 0.301 152 V C -0.173 175.790 176.094 -0.218 0.000 1.034 152 V CA -1.046 60.992 62.300 -0.437 0.000 0.865 152 V CB 1.658 33.285 31.823 -0.327 0.000 0.995 152 V HN 0.692 nan 8.190 nan 0.000 0.424 153 N N 3.015 121.603 118.700 -0.185 0.000 2.426 153 N HA 0.460 5.200 4.740 -0.000 0.000 0.275 153 N C -0.424 175.038 175.510 -0.080 0.000 1.019 153 N CA -0.260 52.719 53.050 -0.119 0.000 0.941 153 N CB 2.039 40.457 38.487 -0.115 0.000 1.123 153 N HN 0.625 nan 8.380 nan 0.000 0.486 154 V N -0.290 119.582 119.914 -0.069 0.000 2.328 154 V HA 0.754 4.874 4.120 -0.000 0.000 0.278 154 V C 0.309 176.372 176.094 -0.053 0.000 1.021 154 V CA -1.321 60.950 62.300 -0.049 0.000 0.838 154 V CB 0.738 32.538 31.823 -0.039 0.000 0.999 154 V HN 0.613 nan 8.190 nan 0.000 0.447 155 A N 5.207 128.015 122.820 -0.019 0.000 2.316 155 A HA 0.757 5.077 4.320 -0.000 0.000 0.311 155 A C -0.289 177.356 177.584 0.102 0.000 1.339 155 A CA -0.380 51.659 52.037 0.004 0.000 0.960 155 A CB 0.360 19.344 19.000 -0.028 0.000 1.152 155 A HN 1.200 nan 8.150 nan 0.000 0.547 156 V N 1.881 121.831 119.914 0.061 0.000 2.623 156 V HA 0.655 4.774 4.120 -0.000 0.000 0.304 156 V C 0.894 177.026 176.094 0.064 0.000 1.054 156 V CA 0.236 62.564 62.300 0.048 0.000 0.882 156 V CB 1.344 33.158 31.823 -0.014 0.000 1.002 156 V HN 1.831 nan 8.190 nan 0.000 0.424 157 G N 3.561 112.415 108.800 0.089 0.000 2.295 157 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.287 157 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.287 157 G C -0.493 174.483 174.900 0.128 0.000 1.055 157 G CA 0.738 45.885 45.100 0.079 0.000 0.922 157 G HN 1.130 nan 8.290 nan 0.000 0.503 158 Y N 0.328 120.695 120.300 0.112 0.000 2.360 158 Y HA 0.598 5.148 4.550 -0.000 0.000 0.337 158 Y C 0.471 176.487 175.900 0.193 0.000 1.039 158 Y CA -0.226 57.953 58.100 0.132 0.000 1.109 158 Y CB 1.881 40.408 38.460 0.113 0.000 1.201 158 Y HN 0.461 nan 8.280 nan 0.000 0.458 159 G N 2.497 110.910 108.800 -0.644 0.000 2.719 159 G HA2 0.422 4.381 3.960 -0.000 0.000 0.298 159 G HA3 0.422 4.381 3.960 -0.000 0.000 0.298 159 G C 0.284 174.798 174.900 -0.644 0.000 1.433 159 G CA -0.355 44.511 45.100 -0.390 0.000 1.034 159 G HN 0.994 nan 8.290 nan 0.000 0.517 160 G N 0.902 109.560 108.800 -0.236 0.000 2.403 160 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.216 160 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.216 160 G C 1.616 176.493 174.900 -0.039 0.000 1.154 160 G CA 0.419 45.487 45.100 -0.054 0.000 0.784 160 G HN 0.581 nan 8.290 nan 0.000 0.538 161 R N -0.350 120.136 120.500 -0.024 0.000 2.075 161 R HA 0.033 4.373 4.340 -0.000 0.000 0.232 161 R C 2.626 178.891 176.300 -0.058 0.000 1.126 161 R CA 1.104 57.197 56.100 -0.011 0.000 0.963 161 R CB -0.199 30.105 30.300 0.007 0.000 0.858 161 R HN 0.169 nan 8.270 nan 0.000 0.435 162 R N 1.424 121.869 120.500 -0.092 0.000 2.096 162 R HA -0.154 4.185 4.340 -0.000 0.000 0.235 162 R C 1.935 178.153 176.300 -0.136 0.000 1.127 162 R CA 1.756 57.795 56.100 -0.102 0.000 0.968 162 R CB -0.271 29.970 30.300 -0.098 0.000 0.861 162 R HN 0.266 nan 8.270 nan 0.000 0.440 163 E N -0.127 119.965 120.200 -0.181 0.000 2.058 163 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 163 E C 1.874 178.350 176.600 -0.207 0.000 0.997 163 E CA 1.743 58.027 56.400 -0.193 0.000 0.801 163 E CB -0.138 29.499 29.700 -0.104 0.000 0.746 163 E HN 0.430 nan 8.360 nan 0.000 0.450 164 I N 0.360 120.838 120.570 -0.154 0.000 2.179 164 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 164 I C 2.437 178.439 176.117 -0.192 0.000 1.088 164 I CA 0.676 61.856 61.300 -0.201 0.000 1.357 164 I CB -0.192 37.749 38.000 -0.098 0.000 1.051 164 I HN 0.055 nan 8.210 nan 0.000 0.409 165 V N 0.829 120.664 119.914 -0.132 0.000 2.287 165 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 165 V C 2.049 178.061 176.094 -0.136 0.000 1.053 165 V CA 2.095 64.327 62.300 -0.113 0.000 1.027 165 V CB -0.653 31.123 31.823 -0.078 0.000 0.646 165 V HN 0.414 nan 8.190 nan 0.000 0.447 166 D N 0.081 120.385 120.400 -0.161 0.000 2.178 166 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 166 D C 2.210 178.383 176.300 -0.211 0.000 0.974 166 D CA 1.470 55.363 54.000 -0.177 0.000 0.841 166 D CB -0.280 40.396 40.800 -0.206 0.000 0.953 166 D HN 0.443 nan 8.370 nan 0.000 0.478 167 A N 0.644 123.309 122.820 -0.258 0.000 1.877 167 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 167 A C 2.524 179.977 177.584 -0.219 0.000 1.186 167 A CA 1.261 53.137 52.037 -0.269 0.000 0.620 167 A CB -0.779 18.012 19.000 -0.347 0.000 0.822 167 A HN 0.144 nan 8.150 nan 0.000 0.443 168 V N 0.051 119.842 119.914 -0.205 0.000 2.343 168 V HA -0.274 3.845 4.120 -0.000 0.000 0.247 168 V C 2.643 178.668 176.094 -0.115 0.000 1.051 168 V CA 2.250 64.457 62.300 -0.155 0.000 1.036 168 V CB -0.845 30.899 31.823 -0.131 0.000 0.654 168 V HN 0.521 nan 8.190 nan 0.000 0.451 169 R N 0.087 120.521 120.500 -0.110 0.000 2.081 169 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 169 R C 2.448 178.697 176.300 -0.085 0.000 1.131 169 R CA 1.465 57.513 56.100 -0.086 0.000 0.960 169 R CB -0.591 29.660 30.300 -0.081 0.000 0.856 169 R HN 0.540 nan 8.270 nan 0.000 0.436 170 A N 1.472 124.229 122.820 -0.106 0.000 1.902 170 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 170 A C 2.150 179.683 177.584 -0.085 0.000 1.181 170 A CA 1.014 52.993 52.037 -0.096 0.000 0.623 170 A CB -0.564 18.364 19.000 -0.120 0.000 0.818 170 A HN 0.335 nan 8.150 nan 0.000 0.443 171 L N -0.473 120.691 121.223 -0.098 0.000 1.989 171 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 171 L C 2.418 179.251 176.870 -0.062 0.000 1.071 171 L CA 1.727 56.517 54.840 -0.083 0.000 0.749 171 L CB -0.263 41.736 42.059 -0.099 0.000 0.890 171 L HN 0.429 nan 8.230 nan 0.000 0.431 172 L N -0.973 120.214 121.223 -0.061 0.000 2.093 172 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 172 L C 2.619 179.465 176.870 -0.040 0.000 1.085 172 L CA 1.074 55.887 54.840 -0.046 0.000 0.755 172 L CB -0.484 41.548 42.059 -0.045 0.000 0.904 172 L HN 0.225 nan 8.230 nan 0.000 0.435 173 S N -0.136 115.537 115.700 -0.044 0.000 2.368 173 S HA -0.177 4.292 4.470 -0.000 0.000 0.225 173 S C 1.960 176.540 174.600 -0.033 0.000 1.030 173 S CA 1.314 59.492 58.200 -0.037 0.000 0.999 173 S CB -0.067 63.108 63.200 -0.041 0.000 0.844 173 S HN 0.358 nan 8.310 nan 0.000 0.459 174 K N 0.832 121.210 120.400 -0.037 0.000 2.097 174 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 174 K C 2.160 178.745 176.600 -0.027 0.000 1.050 174 K CA 0.942 57.210 56.287 -0.032 0.000 0.938 174 K CB -0.047 32.432 32.500 -0.036 0.000 0.718 174 K HN 0.179 nan 8.250 nan 0.000 0.442 175 E N 0.983 121.166 120.200 -0.028 0.000 2.051 175 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 175 E C 2.042 178.631 176.600 -0.019 0.000 0.991 175 E CA 0.878 57.265 56.400 -0.023 0.000 0.799 175 E CB -0.301 29.385 29.700 -0.023 0.000 0.748 175 E HN 0.128 nan 8.360 nan 0.000 0.449 176 L N 1.070 122.281 121.223 -0.021 0.000 2.017 176 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 176 L C 2.232 179.093 176.870 -0.016 0.000 1.073 176 L CA 2.106 56.936 54.840 -0.018 0.000 0.745 176 L CB -0.896 41.151 42.059 -0.019 0.000 0.894 176 L HN 0.062 nan 8.230 nan 0.000 0.432 177 A N -0.611 122.199 122.820 -0.017 0.000 1.978 177 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 177 A C 1.911 179.488 177.584 -0.013 0.000 1.170 177 A CA 1.904 53.932 52.037 -0.015 0.000 0.636 177 A CB -0.743 18.247 19.000 -0.017 0.000 0.810 177 A HN 0.625 nan 8.150 nan 0.000 0.448 178 N N -0.994 117.698 118.700 -0.014 0.000 2.461 178 N HA 0.146 4.886 4.740 -0.000 0.000 0.188 178 N C 1.066 176.570 175.510 -0.010 0.000 1.134 178 N CA 1.115 54.158 53.050 -0.012 0.000 0.878 178 N CB 0.399 38.879 38.487 -0.012 0.000 0.972 178 N HN 0.695 nan 8.380 nan 0.000 0.456 179 G N -0.706 108.088 108.800 -0.011 0.000 2.168 179 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.197 179 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.197 179 G C 0.200 175.095 174.900 -0.009 0.000 0.997 179 G CA -0.059 45.035 45.100 -0.009 0.000 0.658 179 G HN 0.547 nan 8.290 nan 0.000 0.513 180 A N 0.902 123.716 122.820 -0.010 0.000 2.498 180 A HA 0.617 4.937 4.320 -0.000 0.000 0.239 180 A C 1.190 178.768 177.584 -0.010 0.000 1.068 180 A CA 1.322 53.353 52.037 -0.010 0.000 0.766 180 A CB 0.072 19.065 19.000 -0.012 0.000 1.003 180 A HN 1.826 nan 8.150 nan 0.000 0.497 181 T N -0.467 114.082 114.554 -0.008 0.000 2.816 181 T HA 0.501 4.851 4.350 -0.000 0.000 0.282 181 T C 1.393 176.088 174.700 -0.008 0.000 0.993 181 T CA -0.063 62.032 62.100 -0.008 0.000 0.994 181 T CB 1.087 69.951 68.868 -0.006 0.000 1.025 181 T HN 1.234 nan 8.240 nan 0.000 0.529 182 A N 0.779 123.594 122.820 -0.008 0.000 1.908 182 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 182 A C 2.325 179.905 177.584 -0.007 0.000 1.181 182 A CA 1.376 53.408 52.037 -0.008 0.000 0.627 182 A CB -0.895 18.100 19.000 -0.008 0.000 0.818 182 A HN 0.917 nan 8.150 nan 0.000 0.445 183 E N 0.184 120.381 120.200 -0.006 0.000 2.097 183 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 183 E C 1.825 178.422 176.600 -0.005 0.000 1.000 183 E CA 1.705 58.102 56.400 -0.004 0.000 0.804 183 E CB -0.429 29.269 29.700 -0.004 0.000 0.740 183 E HN 0.813 nan 8.360 nan 0.000 0.454 184 E N 0.421 120.617 120.200 -0.006 0.000 2.208 184 E HA -0.034 4.315 4.350 -0.000 0.000 0.193 184 E C 2.292 178.888 176.600 -0.008 0.000 0.988 184 E CA 0.211 56.608 56.400 -0.006 0.000 0.828 184 E CB -0.018 29.678 29.700 -0.006 0.000 0.763 184 E HN 0.178 nan 8.360 nan 0.000 0.478 185 L N 0.446 121.664 121.223 -0.010 0.000 2.141 185 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 185 L C 2.345 179.208 176.870 -0.011 0.000 1.094 185 L CA 0.514 55.347 54.840 -0.013 0.000 0.763 185 L CB -0.270 41.780 42.059 -0.015 0.000 0.908 185 L HN 0.056 nan 8.230 nan 0.000 0.437 186 V N -0.447 119.463 119.914 -0.008 0.000 2.469 186 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 186 V C 1.273 177.365 176.094 -0.003 0.000 1.064 186 V CA 1.773 64.070 62.300 -0.006 0.000 1.066 186 V CB -0.370 31.451 31.823 -0.004 0.000 0.667 186 V HN 0.452 nan 8.190 nan 0.000 0.461 187 D N -1.096 119.303 120.400 -0.003 0.000 2.462 187 D HA 0.317 4.957 4.640 -0.000 0.000 0.221 187 D C 1.648 177.947 176.300 -0.001 0.000 1.173 187 D CA 0.740 54.740 54.000 0.001 0.000 0.831 187 D CB 0.910 41.712 40.800 0.002 0.000 1.001 187 D HN 0.410 nan 8.370 nan 0.000 0.499 188 A N 0.060 122.876 122.820 -0.006 0.000 2.072 188 A HA 0.063 4.382 4.320 -0.000 0.000 0.216 188 A C 1.196 178.774 177.584 -0.011 0.000 1.156 188 A CA 0.299 52.330 52.037 -0.010 0.000 0.701 188 A CB 0.250 19.241 19.000 -0.016 0.000 0.816 188 A HN 0.051 nan 8.150 nan 0.000 0.458 189 V N 2.029 121.937 119.914 -0.011 0.000 2.508 189 V HA 0.412 4.532 4.120 -0.000 0.000 0.281 189 V C 0.624 176.724 176.094 0.010 0.000 1.041 189 V CA 0.517 62.808 62.300 -0.014 0.000 1.016 189 V CB 0.636 32.446 31.823 -0.022 0.000 0.984 189 V HN 0.596 nan 8.190 nan 0.000 0.478 190 T N 1.082 115.644 114.554 0.014 0.000 2.901 190 T HA 0.500 4.849 4.350 -0.000 0.000 0.293 190 T C 0.796 175.553 174.700 0.095 0.000 1.084 190 T CA -0.563 61.568 62.100 0.052 0.000 1.008 190 T CB 1.634 70.527 68.868 0.042 0.000 1.170 190 T HN 0.037 nan 8.240 nan 0.000 0.509 191 V N 1.171 121.190 119.914 0.176 0.000 2.287 191 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 191 V C 2.788 179.048 176.094 0.278 0.000 1.053 191 V CA 2.182 64.689 62.300 0.345 0.000 1.027 191 V CB -0.893 31.108 31.823 0.297 0.000 0.646 191 V HN 0.964 nan 8.190 nan 0.000 0.447 192 E N 0.096 120.391 120.200 0.158 0.000 2.110 192 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 192 E C 2.320 178.943 176.600 0.037 0.000 0.988 192 E CA 1.224 57.687 56.400 0.106 0.000 0.804 192 E CB -0.486 29.256 29.700 0.070 0.000 0.745 192 E HN 0.671 nan 8.360 nan 0.000 0.458 193 G N 1.548 110.351 108.800 0.005 0.000 2.440 193 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 193 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 193 G C 1.612 176.434 174.900 -0.131 0.000 1.154 193 G CA 0.631 45.701 45.100 -0.051 0.000 0.767 193 G HN 0.120 nan 8.290 nan 0.000 0.552 194 I N 0.847 121.292 120.570 -0.207 0.000 2.142 194 I HA -0.180 3.990 4.170 -0.000 0.000 0.240 194 I C 3.053 178.885 176.117 -0.475 0.000 1.078 194 I CA 1.250 62.265 61.300 -0.476 0.000 1.343 194 I CB -0.395 37.050 38.000 -0.925 0.000 1.046 194 I HN 0.104 nan 8.210 nan 0.000 0.405 195 S N 0.340 115.877 115.700 -0.271 0.000 2.374 195 S HA -0.247 4.223 4.470 -0.000 0.000 0.227 195 S C 1.792 176.346 174.600 -0.078 0.000 1.037 195 S CA 1.529 59.685 58.200 -0.073 0.000 1.024 195 S CB -0.386 62.944 63.200 0.216 0.000 0.861 195 S HN 0.463 nan 8.310 nan 0.000 0.456 196 E N 0.690 120.850 120.200 -0.068 0.000 2.409 196 E HA 0.021 4.371 4.350 -0.000 0.000 0.198 196 E C 0.937 177.484 176.600 -0.088 0.000 1.024 196 E CA 0.397 56.763 56.400 -0.056 0.000 0.861 196 E CB 0.021 29.697 29.700 -0.040 0.000 0.788 196 E HN 0.372 nan 8.360 nan 0.000 0.521 197 N N -0.078 118.535 118.700 -0.145 0.000 2.177 197 N HA 0.119 4.858 4.740 -0.000 0.000 0.218 197 N C 0.020 175.396 175.510 -0.222 0.000 1.182 197 N CA 0.015 52.964 53.050 -0.167 0.000 0.882 197 N CB 0.978 39.360 38.487 -0.175 0.000 1.052 197 N HN 0.063 nan 8.380 nan 0.000 0.519 198 L N 0.053 121.146 121.223 -0.217 0.000 2.475 198 L HA 0.092 4.432 4.340 -0.000 0.000 0.250 198 L C 1.519 178.307 176.870 -0.137 0.000 1.224 198 L CA -0.489 54.220 54.840 -0.218 0.000 0.821 198 L CB 0.202 42.176 42.059 -0.142 0.000 1.141 198 L HN 0.023 nan 8.230 nan 0.000 0.494 199 Y N -0.380 119.916 120.300 -0.006 0.000 2.315 199 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 199 Y C 2.447 178.341 175.900 -0.010 0.000 1.154 199 Y CA 1.468 59.573 58.100 0.010 0.000 1.229 199 Y CB -0.711 37.786 38.460 0.061 0.000 0.980 199 Y HN 0.668 nan 8.280 nan 0.000 0.540 200 T N -3.568 111.067 114.554 0.135 0.000 3.235 200 T HA 0.128 4.478 4.350 -0.000 0.000 0.251 200 T C 0.643 175.357 174.700 0.024 0.000 1.060 200 T CA 0.048 62.184 62.100 0.061 0.000 0.949 200 T CB -0.348 68.559 68.868 0.065 0.000 1.020 200 T HN 0.092 nan 8.240 nan 0.000 0.564 201 S N 0.944 116.650 115.700 0.011 0.000 2.593 201 S HA 0.355 4.825 4.470 -0.000 0.000 0.300 201 S C 1.772 176.366 174.600 -0.010 0.000 1.267 201 S CA 1.012 59.207 58.200 -0.009 0.000 1.065 201 S CB -0.682 62.505 63.200 -0.023 0.000 0.807 201 S HN 1.286 nan 8.310 nan 0.000 0.499 202 G N 3.481 112.274 108.800 -0.011 0.000 2.205 202 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.261 202 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.261 202 G C -0.068 174.805 174.900 -0.045 0.000 0.980 202 G CA 0.514 45.599 45.100 -0.023 0.000 0.632 202 G HN 0.765 nan 8.290 nan 0.000 0.533 203 Q N 0.756 120.531 119.800 -0.041 0.000 2.301 203 Q HA 0.546 4.886 4.340 -0.000 0.000 0.267 203 Q C -2.342 173.651 176.000 -0.013 0.000 1.035 203 Q CA -1.966 53.792 55.803 -0.076 0.000 0.856 203 Q CB 2.167 30.834 28.738 -0.118 0.000 1.337 203 Q HN 0.250 nan 8.270 nan 0.000 0.450 204 P HA 0.045 nan 4.420 nan 0.000 0.271 204 P C -0.843 176.563 177.300 0.177 0.000 1.218 204 P CA -0.188 62.951 63.100 0.064 0.000 0.780 204 P CB 0.652 32.382 31.700 0.050 0.000 0.901 205 D N 2.513 122.992 120.400 0.133 0.000 2.368 205 D HA 0.139 4.779 4.640 -0.000 0.000 0.240 205 D C -2.058 174.242 176.300 0.001 0.000 1.169 205 D CA -1.047 53.007 54.000 0.091 0.000 0.906 205 D CB -0.572 40.257 40.800 0.049 0.000 1.187 205 D HN 0.231 nan 8.370 nan 0.000 0.435 206 P HA 0.048 nan 4.420 nan 0.000 0.267 206 P C 0.144 177.323 177.300 -0.202 0.000 1.205 206 P CA 0.066 62.811 63.100 -0.591 0.000 0.765 206 P CB 0.638 31.938 31.700 -0.667 0.000 0.828 207 D N 1.487 121.815 120.400 -0.120 0.000 2.271 207 D HA 0.043 4.683 4.640 -0.000 0.000 0.206 207 D C 0.337 176.647 176.300 0.017 0.000 0.967 207 D CA 1.112 55.115 54.000 0.006 0.000 0.867 207 D CB 0.328 41.138 40.800 0.017 0.000 0.960 207 D HN 0.166 nan 8.370 nan 0.000 0.509 208 L N 0.791 121.936 121.223 -0.130 0.000 2.470 208 L HA 0.347 4.687 4.340 -0.000 0.000 0.268 208 L C -1.497 175.321 176.870 -0.087 0.000 0.964 208 L CA -0.750 54.028 54.840 -0.102 0.000 0.839 208 L CB 2.383 44.257 42.059 -0.308 0.000 1.276 208 L HN -0.361 nan 8.230 nan 0.000 0.403 209 V N 6.397 126.295 119.914 -0.027 0.000 2.409 209 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 209 V C 0.029 176.153 176.094 0.049 0.000 1.020 209 V CA -0.409 61.891 62.300 -0.000 0.000 0.848 209 V CB 1.608 33.430 31.823 -0.001 0.000 0.990 209 V HN 0.616 nan 8.190 nan 0.000 0.430 210 I N 5.099 125.729 120.570 0.099 0.000 2.321 210 I HA 0.540 4.710 4.170 -0.000 0.000 0.291 210 I C 0.109 176.310 176.117 0.141 0.000 0.998 210 I CA -0.383 61.044 61.300 0.212 0.000 1.227 210 I CB 1.381 39.516 38.000 0.225 0.000 1.368 210 I HN 0.537 nan 8.210 nan 0.000 0.466 211 R N 4.329 124.928 120.500 0.166 0.000 2.599 211 R HA 0.593 4.933 4.340 -0.000 0.000 0.295 211 R C -0.517 175.918 176.300 0.225 0.000 0.963 211 R CA -0.354 55.849 56.100 0.171 0.000 0.883 211 R CB 1.645 32.091 30.300 0.245 0.000 1.171 211 R HN 0.746 nan 8.270 nan 0.000 0.450 212 T N -0.274 114.409 114.554 0.215 0.000 2.919 212 T HA 0.379 4.729 4.350 -0.000 0.000 0.282 212 T C 0.256 175.098 174.700 0.237 0.000 1.020 212 T CA -0.225 62.037 62.100 0.270 0.000 0.994 212 T CB 1.473 70.568 68.868 0.379 0.000 1.180 212 T HN 0.509 nan 8.240 nan 0.000 0.566 213 S N -0.682 115.159 115.700 0.234 0.000 3.490 213 S HA -0.145 4.325 4.470 -0.000 0.000 0.301 213 S C 1.391 176.072 174.600 0.135 0.000 1.233 213 S CA 1.518 59.858 58.200 0.233 0.000 0.914 213 S CB -1.793 61.649 63.200 0.403 0.000 1.047 213 S HN 2.629 nan 8.310 nan 0.000 0.602 214 G N -0.210 108.643 108.800 0.089 0.000 2.175 214 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.265 214 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.265 214 G C -0.351 174.564 174.900 0.026 0.000 0.979 214 G CA 0.619 45.738 45.100 0.033 0.000 0.663 214 G HN 0.697 nan 8.290 nan 0.000 0.533 215 E N 0.208 120.464 120.200 0.094 0.000 2.344 215 E HA 0.277 4.627 4.350 -0.000 0.000 0.270 215 E C 0.991 177.642 176.600 0.086 0.000 1.021 215 E CA 0.211 56.662 56.400 0.086 0.000 0.887 215 E CB 0.655 30.429 29.700 0.124 0.000 0.997 215 E HN 0.674 nan 8.360 nan 0.000 0.429 216 Q N 2.111 121.898 119.800 -0.023 0.000 2.110 216 Q HA 0.165 4.504 4.340 -0.000 0.000 0.232 216 Q C 0.133 176.155 176.000 0.037 0.000 0.810 216 Q CA -0.154 55.597 55.803 -0.086 0.000 1.083 216 Q CB 1.166 29.627 28.738 -0.463 0.000 1.193 216 Q HN 0.173 nan 8.270 nan 0.000 0.471 217 R N 1.310 121.856 120.500 0.076 0.000 2.265 217 R HA 0.384 4.724 4.340 -0.000 0.000 0.319 217 R C -0.598 175.773 176.300 0.118 0.000 1.006 217 R CA -0.294 55.852 56.100 0.078 0.000 0.880 217 R CB 0.705 31.041 30.300 0.061 0.000 1.077 217 R HN 0.110 nan 8.270 nan 0.000 0.454 218 L N 2.391 123.685 121.223 0.117 0.000 2.464 218 L HA 0.134 4.474 4.340 -0.000 0.000 0.264 218 L C 0.588 177.545 176.870 0.145 0.000 1.199 218 L CA 0.166 55.090 54.840 0.140 0.000 0.818 218 L CB 1.416 43.545 42.059 0.117 0.000 1.102 218 L HN 0.766 nan 8.230 nan 0.000 0.473 219 S N 0.028 115.844 115.700 0.194 0.000 3.031 219 S HA 0.241 4.711 4.470 -0.000 0.000 0.253 219 S C 0.837 175.606 174.600 0.281 0.000 0.996 219 S CA 0.224 58.558 58.200 0.224 0.000 1.098 219 S CB 1.016 64.372 63.200 0.259 0.000 1.042 219 S HN 1.044 nan 8.310 nan 0.000 0.593 220 G N 1.956 110.895 108.800 0.231 0.000 2.153 220 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.252 220 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.252 220 G C -0.098 175.003 174.900 0.337 0.000 0.994 220 G CA 0.031 45.270 45.100 0.232 0.000 0.698 220 G HN 0.540 nan 8.290 nan 0.000 0.521 221 F N 1.803 121.815 119.950 0.105 0.000 2.445 221 F HA 0.554 5.081 4.527 -0.001 0.000 0.359 221 F C 1.347 177.075 175.800 -0.120 0.000 1.101 221 F CA -0.958 56.965 58.000 -0.128 0.000 1.177 221 F CB 0.093 38.914 39.000 -0.299 0.000 1.110 221 F HN 0.307 nan 8.300 nan 0.000 0.522 222 L N 7.393 128.285 121.223 -0.551 0.000 3.762 222 L HA -0.305 4.034 4.340 -0.000 0.000 0.460 222 L C 1.157 177.964 176.870 -0.106 0.000 1.255 222 L CA -0.102 54.492 54.840 -0.410 0.000 0.783 222 L CB -1.285 40.299 42.059 -0.792 0.000 1.600 222 L HN 0.728 nan 8.230 nan 0.000 0.862 223 L N 0.786 122.065 121.223 0.093 0.000 1.989 223 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 223 L C 2.020 178.937 176.870 0.078 0.000 1.071 223 L CA 2.612 57.505 54.840 0.088 0.000 0.749 223 L CB -0.574 41.567 42.059 0.138 0.000 0.890 223 L HN 0.658 nan 8.230 nan 0.000 0.431 224 W N 0.198 121.461 121.300 -0.060 0.000 2.381 224 W HA -0.235 4.426 4.660 0.001 0.000 0.301 224 W C 2.189 178.624 176.519 -0.139 0.000 1.205 224 W CA 1.690 58.981 57.345 -0.091 0.000 1.285 224 W CB -0.158 29.268 29.460 -0.056 0.000 1.133 224 W HN 0.339 nan 8.180 nan 0.000 0.521 225 Q N 0.270 120.151 119.800 0.135 0.000 2.224 225 Q HA -0.136 4.203 4.340 -0.000 0.000 0.203 225 Q C 2.168 178.078 176.000 -0.151 0.000 0.970 225 Q CA 2.134 57.949 55.803 0.020 0.000 0.865 225 Q CB -0.617 28.131 28.738 0.017 0.000 0.922 225 Q HN 0.200 nan 8.270 nan 0.000 0.445 226 S N -0.985 114.598 115.700 -0.195 0.000 2.614 226 S HA 0.413 4.883 4.470 -0.000 0.000 0.230 226 S C 1.647 176.096 174.600 -0.252 0.000 0.952 226 S CA 0.070 58.144 58.200 -0.209 0.000 0.949 226 S CB 0.317 63.398 63.200 -0.199 0.000 0.786 226 S HN 0.305 nan 8.310 nan 0.000 0.478 227 A N 1.203 123.755 122.820 -0.446 0.000 1.948 227 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 227 A C 1.261 178.485 177.584 -0.599 0.000 1.177 227 A CA 1.295 52.925 52.037 -0.679 0.000 0.636 227 A CB -0.748 17.522 19.000 -1.217 0.000 0.815 227 A HN 0.734 nan 8.150 nan 0.000 0.449 228 Y N -0.346 119.900 120.300 -0.090 0.000 2.660 228 Y HA 0.347 4.897 4.550 -0.001 0.000 0.254 228 Y C 0.724 176.606 175.900 -0.030 0.000 1.176 228 Y CA -0.956 57.109 58.100 -0.057 0.000 1.195 228 Y CB -0.500 37.923 38.460 -0.061 0.000 1.190 228 Y HN 0.019 nan 8.280 nan 0.000 0.535 229 S N 1.478 117.197 115.700 0.032 0.000 2.564 229 S HA 0.086 4.556 4.470 -0.000 0.000 0.278 229 S C 0.265 174.902 174.600 0.062 0.000 1.333 229 S CA -0.695 57.523 58.200 0.030 0.000 1.048 229 S CB 0.669 63.840 63.200 -0.050 0.000 0.900 229 S HN 0.160 nan 8.310 nan 0.000 0.505 230 E N 2.156 122.421 120.200 0.108 0.000 2.376 230 E HA 0.116 4.466 4.350 -0.000 0.000 0.266 230 E C -0.387 176.255 176.600 0.071 0.000 1.009 230 E CA 0.409 56.883 56.400 0.123 0.000 0.902 230 E CB 0.435 30.277 29.700 0.237 0.000 0.972 230 E HN 0.517 nan 8.360 nan 0.000 0.439 231 M N 2.661 122.271 119.600 0.017 0.000 2.300 231 M HA 0.413 4.893 4.480 -0.000 0.000 0.348 231 M C -0.645 175.458 176.300 -0.327 0.000 1.151 231 M CA -0.674 54.524 55.300 -0.170 0.000 1.046 231 M CB 1.460 33.957 32.600 -0.171 0.000 1.647 231 M HN 0.502 nan 8.290 nan 0.000 0.451 232 W N 3.730 124.619 121.300 -0.685 0.000 2.998 232 W HA 0.668 5.329 4.660 0.002 0.000 0.335 232 W C -2.379 173.748 176.519 -0.654 0.000 1.110 232 W CA -0.517 56.504 57.345 -0.540 0.000 1.230 232 W CB 1.303 30.676 29.460 -0.146 0.000 1.405 232 W HN 0.441 nan 8.180 nan 0.000 0.493 233 F N 3.834 123.357 119.950 -0.712 0.000 2.540 233 F HA 0.638 5.166 4.527 0.001 0.000 0.317 233 F C 0.343 175.530 175.800 -1.020 0.000 1.104 233 F CA -1.039 56.617 58.000 -0.575 0.000 0.913 233 F CB 2.215 41.029 39.000 -0.309 0.000 1.170 233 F HN 0.135 nan 8.300 nan 0.000 0.450 234 T N 0.616 114.962 114.554 -0.347 0.000 2.907 234 T HA 0.288 4.638 4.350 -0.000 0.000 0.292 234 T C 0.627 175.341 174.700 0.024 0.000 1.043 234 T CA -0.491 61.508 62.100 -0.168 0.000 1.003 234 T CB 1.395 70.323 68.868 0.101 0.000 1.084 234 T HN 0.622 nan 8.240 nan 0.000 0.483 235 E N 1.596 121.800 120.200 0.006 0.000 2.208 235 E HA 0.109 4.459 4.350 -0.000 0.000 0.193 235 E C 1.102 177.681 176.600 -0.036 0.000 0.988 235 E CA 0.318 56.711 56.400 -0.012 0.000 0.828 235 E CB -0.384 29.297 29.700 -0.031 0.000 0.763 235 E HN 0.757 nan 8.360 nan 0.000 0.478 236 A N 2.874 125.731 122.820 0.062 0.000 2.567 236 A HA -0.051 4.269 4.320 -0.000 0.000 0.240 236 A C 0.078 177.755 177.584 0.156 0.000 1.053 236 A CA 0.074 52.172 52.037 0.103 0.000 0.755 236 A CB -0.159 18.985 19.000 0.240 0.000 0.978 236 A HN 0.106 nan 8.150 nan 0.000 0.507 237 H N 1.470 120.714 119.070 0.290 0.000 2.679 237 H HA -0.038 4.519 4.556 0.001 0.000 0.369 237 H C 1.210 176.691 175.328 0.256 0.000 1.178 237 H CA -0.139 56.089 56.048 0.299 0.000 1.419 237 H CB 0.384 30.375 29.762 0.382 0.000 1.458 237 H HN 0.977 nan 8.280 nan 0.000 0.605 238 W N 3.140 124.568 121.300 0.213 0.000 2.317 238 W HA -0.116 4.543 4.660 -0.001 0.000 0.318 238 W C -1.288 175.224 176.519 -0.012 0.000 1.227 238 W CA 1.333 58.724 57.345 0.076 0.000 1.269 238 W CB -1.196 28.259 29.460 -0.009 0.000 1.155 238 W HN 0.517 nan 8.180 nan 0.000 0.484 239 P HA -0.085 nan 4.420 nan 0.000 0.225 239 P C 0.970 177.842 177.300 -0.714 0.000 1.148 239 P CA 2.354 64.911 63.100 -0.904 0.000 0.779 239 P CB -0.420 30.315 31.700 -1.608 0.000 0.780 240 A N -1.959 120.663 122.820 -0.330 0.000 2.308 240 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 240 A C 0.555 178.163 177.584 0.042 0.000 1.216 240 A CA -0.381 51.656 52.037 0.001 0.000 0.864 240 A CB -1.080 18.088 19.000 0.279 0.000 0.902 240 A HN 0.098 nan 8.150 nan 0.000 0.499 241 F N 1.887 121.711 119.950 -0.209 0.000 2.538 241 F HA 0.385 4.911 4.527 -0.001 0.000 0.371 241 F C 0.725 176.536 175.800 0.018 0.000 1.087 241 F CA 0.201 58.142 58.000 -0.098 0.000 1.250 241 F CB 0.406 39.218 39.000 -0.314 0.000 1.110 241 F HN 0.112 nan 8.300 nan 0.000 0.570 242 R N 3.305 123.577 120.500 -0.380 0.000 2.892 242 R HA 0.177 4.517 4.340 -0.000 0.000 0.265 242 R C 0.578 176.526 176.300 -0.586 0.000 1.025 242 R CA -0.977 54.986 56.100 -0.228 0.000 0.982 242 R CB 1.127 31.335 30.300 -0.154 0.000 1.185 242 R HN 0.761 nan 8.270 nan 0.000 0.484 243 H N 0.782 119.293 119.070 -0.931 0.000 2.387 243 H HA -0.143 4.413 4.556 0.000 0.000 0.299 243 H C 1.639 176.630 175.328 -0.561 0.000 1.099 243 H CA 2.538 57.829 56.048 -1.260 0.000 1.315 243 H CB 0.144 29.125 29.762 -1.302 0.000 1.380 243 H HN 0.395 nan 8.280 nan 0.000 0.513 244 V N -1.569 118.116 119.914 -0.382 0.000 2.407 244 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 244 V C 1.765 177.692 176.094 -0.278 0.000 1.055 244 V CA 2.140 64.277 62.300 -0.272 0.000 1.049 244 V CB -0.350 31.386 31.823 -0.145 0.000 0.662 244 V HN 0.344 nan 8.190 nan 0.000 0.455 245 D N -0.013 120.178 120.400 -0.348 0.000 2.117 245 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 245 D C 1.893 178.022 176.300 -0.285 0.000 0.982 245 D CA 1.689 55.532 54.000 -0.261 0.000 0.828 245 D CB -0.339 40.186 40.800 -0.458 0.000 0.967 245 D HN 0.575 nan 8.370 nan 0.000 0.464 246 F N 1.894 121.496 119.950 -0.581 0.000 2.095 246 F HA -0.141 4.386 4.527 0.000 0.000 0.298 246 F C 2.188 177.741 175.800 -0.411 0.000 1.104 246 F CA 1.094 58.914 58.000 -0.300 0.000 1.232 246 F CB -0.362 38.531 39.000 -0.178 0.000 0.987 246 F HN -0.150 nan 8.300 nan 0.000 0.475 247 L N 0.021 120.926 121.223 -0.531 0.000 2.079 247 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 247 L C 2.746 179.391 176.870 -0.374 0.000 1.081 247 L CA 1.706 56.252 54.840 -0.490 0.000 0.752 247 L CB -0.743 41.093 42.059 -0.370 0.000 0.896 247 L HN 0.151 nan 8.230 nan 0.000 0.433 248 R N 0.367 120.701 120.500 -0.277 0.000 2.081 248 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 248 R C 2.352 178.476 176.300 -0.294 0.000 1.131 248 R CA 1.480 57.507 56.100 -0.123 0.000 0.960 248 R CB -0.228 30.144 30.300 0.119 0.000 0.856 248 R HN 0.329 nan 8.270 nan 0.000 0.436 249 A N 1.185 123.517 122.820 -0.814 0.000 1.902 249 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 249 A C 2.217 179.350 177.584 -0.752 0.000 1.181 249 A CA 1.273 52.400 52.037 -1.518 0.000 0.623 249 A CB -0.540 17.337 19.000 -1.872 0.000 0.818 249 A HN 0.355 nan 8.150 nan 0.000 0.443 250 L N -1.288 119.554 121.223 -0.635 0.000 2.093 250 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 250 L C 2.798 179.560 176.870 -0.180 0.000 1.085 250 L CA 1.617 56.211 54.840 -0.410 0.000 0.755 250 L CB -0.501 41.256 42.059 -0.503 0.000 0.904 250 L HN 0.486 nan 8.230 nan 0.000 0.435 251 R N 0.379 120.768 120.500 -0.185 0.000 2.066 251 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 251 R C 1.867 178.155 176.300 -0.020 0.000 1.131 251 R CA 1.875 57.928 56.100 -0.079 0.000 0.955 251 R CB -0.087 30.172 30.300 -0.067 0.000 0.851 251 R HN 0.266 nan 8.270 nan 0.000 0.432 252 D N -0.368 120.033 120.400 0.002 0.000 2.117 252 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 252 D C 1.591 177.942 176.300 0.086 0.000 0.987 252 D CA 1.176 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