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_A 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 0.000 176.439 176.300 0.232 0.000 2.045 30 D CA 0.000 54.066 54.000 0.109 0.000 0.868 30 D CB 0.000 40.834 40.800 0.057 0.000 0.688 31 L N 2.418 123.751 121.223 0.183 0.000 2.322 31 L HA 0.620 4.960 4.340 -0.000 0.000 0.281 31 L C -2.494 174.385 176.870 0.015 0.000 1.014 31 L CA -1.628 53.265 54.840 0.088 0.000 0.815 31 L CB 1.362 43.447 42.059 0.043 0.000 1.247 31 L HN -0.259 nan 8.230 nan 0.000 0.421 32 P HA 0.201 nan 4.420 nan 0.000 0.268 32 P C -0.131 177.128 177.300 -0.068 0.000 1.205 32 P CA -0.120 62.779 63.100 -0.336 0.000 0.771 32 P CB 0.680 32.046 31.700 -0.556 0.000 0.858 33 R N 1.281 121.783 120.500 0.003 0.000 2.093 33 R HA -0.006 4.334 4.340 -0.000 0.000 0.224 33 R C 0.547 176.906 176.300 0.099 0.000 1.101 33 R CA 0.970 57.103 56.100 0.054 0.000 0.979 33 R CB -0.001 30.334 30.300 0.059 0.000 0.877 33 R HN 0.617 nan 8.270 nan 0.000 0.441 34 H N -0.564 118.477 119.070 -0.049 0.000 2.924 34 H HA 0.347 4.902 4.556 -0.000 0.000 0.333 34 H C -1.272 174.018 175.328 -0.063 0.000 0.979 34 H CA -0.858 55.160 56.048 -0.051 0.000 1.326 34 H CB 0.904 30.629 29.762 -0.062 0.000 1.600 34 H HN -0.007 nan 8.280 nan 0.000 0.520 35 I N 4.250 124.947 120.570 0.212 0.000 2.377 35 I HA 0.473 4.643 4.170 -0.000 0.000 0.293 35 I C -0.157 176.022 176.117 0.104 0.000 0.987 35 I CA -0.631 60.711 61.300 0.069 0.000 1.185 35 I CB 1.678 39.749 38.000 0.118 0.000 1.341 35 I HN 0.584 nan 8.210 nan 0.000 0.455 36 A N 6.257 129.069 122.820 -0.014 0.000 2.342 36 A HA 0.840 5.160 4.320 -0.000 0.000 0.323 36 A C -0.904 176.785 177.584 0.174 0.000 1.125 36 A CA -0.502 51.587 52.037 0.086 0.000 0.785 36 A CB 1.443 20.382 19.000 -0.101 0.000 1.221 36 A HN 0.440 nan 8.150 nan 0.000 0.463 37 V N 2.981 122.999 119.914 0.173 0.000 2.525 37 V HA 0.361 4.481 4.120 -0.000 0.000 0.299 37 V C -0.946 174.993 176.094 -0.260 0.000 1.034 37 V CA -0.316 61.950 62.300 -0.057 0.000 0.863 37 V CB 1.270 32.967 31.823 -0.211 0.000 0.999 37 V HN 0.730 nan 8.190 nan 0.000 0.423 38 L N 4.370 125.443 121.223 -0.250 0.000 2.257 38 L HA 0.400 4.740 4.340 -0.000 0.000 0.290 38 L C 0.134 176.784 176.870 -0.366 0.000 1.044 38 L CA 0.140 54.777 54.840 -0.338 0.000 0.810 38 L CB 1.060 43.039 42.059 -0.133 0.000 1.193 38 L HN 0.688 nan 8.230 nan 0.000 0.425 39 C N 1.882 120.853 119.300 -0.548 0.000 2.700 39 C HA 0.255 4.715 4.460 -0.000 0.000 0.529 39 C C 0.548 175.408 174.990 -0.216 0.000 1.093 39 C CA -0.856 57.715 59.018 -0.745 0.000 1.320 39 C CB -1.588 25.407 27.740 -1.241 0.000 1.478 39 C HN 0.628 nan 8.230 nan 0.000 0.598 40 D N 0.109 120.513 120.400 0.006 0.000 2.253 40 D HA 0.503 5.143 4.640 -0.000 0.000 0.249 40 D C 0.999 177.441 176.300 0.237 0.000 1.049 40 D CA 1.249 55.309 54.000 0.100 0.000 0.929 40 D CB 1.492 42.359 40.800 0.113 0.000 1.176 40 D HN 0.655 nan 8.370 nan 0.000 0.437 41 G N 2.371 111.272 108.800 0.168 0.000 2.148 41 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.203 41 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.203 41 G C 1.054 175.977 174.900 0.037 0.000 0.993 41 G CA 0.102 45.269 45.100 0.111 0.000 0.661 41 G HN 0.508 nan 8.290 nan 0.000 0.518 42 N N 0.325 119.065 118.700 0.066 0.000 2.120 42 N HA -0.057 4.683 4.740 -0.000 0.000 0.188 42 N C 2.340 177.786 175.510 -0.107 0.000 1.024 42 N CA 1.451 54.489 53.050 -0.020 0.000 0.852 42 N CB -0.225 38.186 38.487 -0.127 0.000 1.003 42 N HN 0.580 nan 8.380 nan 0.000 0.424 43 R N 0.890 121.278 120.500 -0.187 0.000 2.073 43 R HA 0.095 4.435 4.340 -0.000 0.000 0.229 43 R C 2.351 178.607 176.300 -0.074 0.000 1.120 43 R CA 0.694 56.705 56.100 -0.148 0.000 0.967 43 R CB -0.150 30.090 30.300 -0.100 0.000 0.862 43 R HN 0.184 nan 8.270 nan 0.000 0.436 44 R N -0.265 120.152 120.500 -0.139 0.000 2.091 44 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 44 R C 1.940 178.121 176.300 -0.200 0.000 1.136 44 R CA 1.822 57.784 56.100 -0.230 0.000 0.959 44 R CB -0.353 29.674 30.300 -0.454 0.000 0.856 44 R HN 0.342 nan 8.270 nan 0.000 0.437 45 W N 1.065 122.156 121.300 -0.350 0.000 2.335 45 W HA -0.223 4.433 4.660 -0.006 0.000 0.311 45 W C 2.251 178.777 176.519 0.011 0.000 1.213 45 W CA 1.993 59.299 57.345 -0.066 0.000 1.274 45 W CB -0.344 29.139 29.460 0.039 0.000 1.148 45 W HN 0.110 nan 8.180 nan 0.000 0.498 46 A N 0.707 123.673 122.820 0.242 0.000 1.877 46 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 46 A C 2.076 179.607 177.584 -0.088 0.000 1.186 46 A CA 1.739 53.878 52.037 0.170 0.000 0.620 46 A CB -0.757 18.403 19.000 0.267 0.000 0.822 46 A HN 0.250 nan 8.150 nan 0.000 0.443 47 R N -0.216 120.233 120.500 -0.086 0.000 2.081 47 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 47 R C 2.554 178.734 176.300 -0.200 0.000 1.131 47 R CA 1.479 57.504 56.100 -0.125 0.000 0.960 47 R CB -1.362 28.890 30.300 -0.079 0.000 0.856 47 R HN 0.581 nan 8.270 nan 0.000 0.436 48 S N 0.614 116.186 115.700 -0.214 0.000 2.382 48 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 48 S C 1.830 176.213 174.600 -0.361 0.000 1.027 48 S CA 1.163 59.231 58.200 -0.221 0.000 0.991 48 S CB -0.049 63.070 63.200 -0.134 0.000 0.823 48 S HN 0.426 nan 8.310 nan 0.000 0.469 49 A N -0.314 122.159 122.820 -0.578 0.000 2.206 49 A HA 0.459 4.779 4.320 -0.000 0.000 0.211 49 A C 1.665 178.727 177.584 -0.870 0.000 1.158 49 A CA 0.974 52.538 52.037 -0.789 0.000 0.761 49 A CB -1.043 17.278 19.000 -1.131 0.000 0.801 49 A HN 1.400 nan 8.150 nan 0.000 0.473 50 G N -2.467 105.963 108.800 -0.617 0.000 2.141 50 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 50 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 50 G C -0.179 174.442 174.900 -0.466 0.000 0.982 50 G CA 0.197 45.011 45.100 -0.476 0.000 0.662 50 G HN 0.383 nan 8.290 nan 0.000 0.527 51 Y N 0.259 120.399 120.300 -0.266 0.000 2.299 51 Y HA 0.499 5.048 4.550 -0.001 0.000 0.326 51 Y C 1.298 177.056 175.900 -0.237 0.000 1.164 51 Y CA -0.700 57.189 58.100 -0.352 0.000 1.234 51 Y CB 1.195 39.355 38.460 -0.500 0.000 1.219 51 Y HN 0.125 nan 8.280 nan 0.000 0.497 52 D N 0.091 120.459 120.400 -0.054 0.000 2.305 52 D HA -0.107 4.533 4.640 -0.000 0.000 0.206 52 D C -0.340 175.963 176.300 0.005 0.000 0.974 52 D CA 0.660 54.643 54.000 -0.029 0.000 0.871 52 D CB 0.233 41.019 40.800 -0.024 0.000 0.947 52 D HN 0.478 nan 8.370 nan 0.000 0.516 53 D N -0.138 120.261 120.400 -0.001 0.000 2.373 53 D HA 0.008 4.648 4.640 -0.000 0.000 0.227 53 D C 1.563 177.958 176.300 0.159 0.000 1.091 53 D CA -0.404 53.658 54.000 0.103 0.000 0.840 53 D CB 1.692 42.614 40.800 0.203 0.000 1.060 53 D HN -0.002 nan 8.370 nan 0.000 0.502 54 V N 2.233 122.221 119.914 0.124 0.000 3.078 54 V HA -0.123 3.997 4.120 -0.000 0.000 0.265 54 V C 1.890 178.032 176.094 0.079 0.000 1.122 54 V CA 1.590 63.933 62.300 0.071 0.000 1.141 54 V CB -1.042 30.775 31.823 -0.011 0.000 0.735 54 V HN 0.527 nan 8.190 nan 0.000 0.498 55 S N -0.513 115.323 115.700 0.226 0.000 2.440 55 S HA -0.228 4.242 4.470 -0.000 0.000 0.238 55 S C 1.789 176.509 174.600 0.201 0.000 1.010 55 S CA 1.514 59.878 58.200 0.272 0.000 0.972 55 S CB -1.133 62.194 63.200 0.212 0.000 0.774 55 S HN 0.697 nan 8.310 nan 0.000 0.501 56 Y N 2.251 122.563 120.300 0.019 0.000 2.207 56 Y HA -0.026 4.523 4.550 -0.001 0.000 0.287 56 Y C 2.934 178.920 175.900 0.142 0.000 1.156 56 Y CA 0.822 58.911 58.100 -0.017 0.000 1.182 56 Y CB -0.844 37.448 38.460 -0.279 0.000 0.979 56 Y HN 0.459 nan 8.280 nan 0.000 0.521 57 G N -0.934 108.065 108.800 0.332 0.000 2.421 57 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 57 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 57 G C 1.127 176.007 174.900 -0.032 0.000 1.171 57 G CA 0.927 46.152 45.100 0.209 0.000 0.775 57 G HN 0.338 nan 8.290 nan 0.000 0.543 58 Y N 0.881 121.249 120.300 0.113 0.000 2.224 58 Y HA 0.007 4.557 4.550 0.001 0.000 0.289 58 Y C 3.010 178.917 175.900 0.012 0.000 1.146 58 Y CA 0.971 59.102 58.100 0.051 0.000 1.182 58 Y CB -0.319 38.163 38.460 0.037 0.000 0.983 58 Y HN 0.084 nan 8.280 nan 0.000 0.524 59 R N -1.170 119.406 120.500 0.127 0.000 2.092 59 R HA -0.168 4.172 4.340 -0.000 0.000 0.231 59 R C 2.183 178.469 176.300 -0.024 0.000 1.119 59 R CA 1.556 57.672 56.100 0.027 0.000 0.970 59 R CB -0.374 29.897 30.300 -0.049 0.000 0.864 59 R HN 0.280 nan 8.270 nan 0.000 0.440 60 M N 0.224 119.769 119.600 -0.091 0.000 2.200 60 M HA 0.030 4.510 4.480 -0.000 0.000 0.265 60 M C 1.968 178.141 176.300 -0.212 0.000 1.066 60 M CA 1.659 56.819 55.300 -0.234 0.000 1.127 60 M CB -0.551 31.689 32.600 -0.602 0.000 1.379 60 M HN 0.133 nan 8.290 nan 0.000 0.420 61 G N -0.592 108.150 108.800 -0.097 0.000 2.440 61 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 61 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 61 G C 1.566 176.638 174.900 0.287 0.000 1.154 61 G CA 1.056 46.271 45.100 0.192 0.000 0.767 61 G HN 0.664 nan 8.290 nan 0.000 0.552 62 A N 1.200 124.109 122.820 0.149 0.000 1.902 62 A HA 0.239 4.559 4.320 -0.000 0.000 0.217 62 A C 2.832 180.452 177.584 0.060 0.000 1.181 62 A CA 2.281 54.380 52.037 0.103 0.000 0.623 62 A CB -0.807 18.224 19.000 0.053 0.000 0.818 62 A HN 0.818 nan 8.150 nan 0.000 0.443 63 A N -0.383 122.439 122.820 0.003 0.000 1.908 63 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 63 A C 2.060 179.607 177.584 -0.062 0.000 1.181 63 A CA 1.856 53.871 52.037 -0.036 0.000 0.627 63 A CB -0.332 18.632 19.000 -0.060 0.000 0.818 63 A HN 0.340 nan 8.150 nan 0.000 0.445 64 K N -0.271 120.079 120.400 -0.084 0.000 2.148 64 K HA 0.040 4.360 4.320 -0.000 0.000 0.204 64 K C 1.764 178.393 176.600 0.049 0.000 1.050 64 K CA 0.922 57.096 56.287 -0.187 0.000 0.942 64 K CB -0.580 31.553 32.500 -0.611 0.000 0.724 64 K HN 0.615 nan 8.250 nan 0.000 0.446 65 I N 1.089 121.846 120.570 0.311 0.000 2.163 65 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 65 I C 2.381 178.536 176.117 0.063 0.000 1.085 65 I CA 1.327 62.792 61.300 0.275 0.000 1.347 65 I CB -0.355 37.749 38.000 0.174 0.000 1.044 65 I HN 0.056 nan 8.210 nan 0.000 0.408 66 A N 0.321 123.152 122.820 0.019 0.000 1.908 66 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 66 A C 2.196 179.695 177.584 -0.142 0.000 1.181 66 A CA 1.881 53.917 52.037 -0.002 0.000 0.627 66 A CB -0.651 18.343 19.000 -0.010 0.000 0.818 66 A HN 0.471 nan 8.150 nan 0.000 0.445 67 E N -1.278 118.726 120.200 -0.327 0.000 2.031 67 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 67 E C 2.017 177.769 176.600 -1.414 0.000 0.994 67 E CA 1.599 57.543 56.400 -0.760 0.000 0.800 67 E CB -0.315 28.921 29.700 -0.773 0.000 0.752 67 E HN 0.637 nan 8.360 nan 0.000 0.447 68 M N 1.132 120.071 119.600 -1.101 0.000 2.080 68 M HA -0.169 4.311 4.480 -0.000 0.000 0.260 68 M C 1.926 177.985 176.300 -0.402 0.000 1.068 68 M CA 1.615 56.465 55.300 -0.750 0.000 1.109 68 M CB -0.265 32.338 32.600 0.005 0.000 1.342 68 M HN 0.047 nan 8.290 nan 0.000 0.405 69 L N -0.789 120.309 121.223 -0.208 0.000 2.083 69 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 69 L C 2.572 179.312 176.870 -0.217 0.000 1.083 69 L CA 1.365 56.138 54.840 -0.113 0.000 0.752 69 L CB -0.718 41.340 42.059 -0.003 0.000 0.899 69 L HN 0.324 nan 8.230 nan 0.000 0.433 70 R N -0.744 119.707 120.500 -0.081 0.000 2.081 70 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 70 R C 2.187 178.472 176.300 -0.026 0.000 1.131 70 R CA 1.672 57.792 56.100 0.033 0.000 0.960 70 R CB -0.328 29.987 30.300 0.026 0.000 0.856 70 R HN 0.372 nan 8.270 nan 0.000 0.436 71 W N 0.258 121.440 121.300 -0.198 0.000 2.355 71 W HA -0.154 4.513 4.660 0.010 0.000 0.309 71 W C 2.357 178.683 176.519 -0.322 0.000 1.206 71 W CA -0.259 56.889 57.345 -0.328 0.000 1.284 71 W CB -1.494 27.524 29.460 -0.737 0.000 1.145 71 W HN 0.130 nan 8.180 nan 0.000 0.502 72 C N -1.421 117.786 119.300 -0.156 0.000 2.413 72 C HA -0.224 4.236 4.460 -0.000 0.000 0.276 72 C C 2.673 177.523 174.990 -0.233 0.000 1.236 72 C CA 1.480 60.495 59.018 -0.006 0.000 1.735 72 C CB -1.725 26.079 27.740 0.107 0.000 2.031 72 C HN 0.427 nan 8.230 nan 0.000 0.474 73 H N 0.607 119.124 119.070 -0.921 0.000 2.319 73 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 73 H C 2.067 177.201 175.328 -0.323 0.000 1.092 73 H CA 1.866 57.273 56.048 -1.068 0.000 1.302 73 H CB -0.055 29.046 29.762 -1.102 0.000 1.373 73 H HN 0.560 nan 8.280 nan 0.000 0.497 74 E N -0.016 120.044 120.200 -0.232 0.000 2.274 74 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 74 E C 2.019 178.602 176.600 -0.028 0.000 0.996 74 E CA 0.566 56.868 56.400 -0.164 0.000 0.840 74 E CB 0.123 29.791 29.700 -0.053 0.000 0.772 74 E HN 0.498 nan 8.360 nan 0.000 0.491 75 A N 0.104 122.966 122.820 0.070 0.000 2.208 75 A HA 0.256 4.576 4.320 -0.000 0.000 0.209 75 A C 1.711 179.346 177.584 0.085 0.000 1.161 75 A CA 0.773 52.891 52.037 0.136 0.000 0.782 75 A CB -0.225 18.961 19.000 0.310 0.000 0.816 75 A HN 0.310 nan 8.150 nan 0.000 0.477 76 G N -0.810 108.021 108.800 0.052 0.000 2.132 76 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.234 76 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.234 76 G C -0.032 174.941 174.900 0.121 0.000 0.989 76 G CA 0.005 45.150 45.100 0.074 0.000 0.676 76 G HN 0.286 nan 8.290 nan 0.000 0.522 77 I N 1.151 121.813 120.570 0.152 0.000 2.648 77 I HA 0.132 4.302 4.170 -0.000 0.000 0.284 77 I C 1.468 177.773 176.117 0.314 0.000 1.153 77 I CA 0.231 61.656 61.300 0.208 0.000 1.426 77 I CB 0.635 38.795 38.000 0.267 0.000 1.381 77 I HN 0.332 nan 8.210 nan 0.000 0.571 78 E N 4.067 124.395 120.200 0.213 0.000 2.170 78 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 78 E C -0.184 176.447 176.600 0.051 0.000 0.981 78 E CA 0.615 57.123 56.400 0.181 0.000 0.830 78 E CB 0.342 30.079 29.700 0.062 0.000 0.775 78 E HN 0.347 nan 8.360 nan 0.000 0.470 79 L N -0.276 120.914 121.223 -0.056 0.000 2.493 79 L HA 0.572 4.912 4.340 -0.000 0.000 0.265 79 L C -1.925 174.828 176.870 -0.194 0.000 0.954 79 L CA -0.730 53.912 54.840 -0.331 0.000 0.844 79 L CB 2.010 43.758 42.059 -0.518 0.000 1.302 79 L HN -0.130 nan 8.230 nan 0.000 0.405 80 A N 2.597 125.235 122.820 -0.303 0.000 2.356 80 A HA 0.861 5.181 4.320 -0.000 0.000 0.310 80 A C -0.757 176.787 177.584 -0.067 0.000 1.075 80 A CA -0.440 51.574 52.037 -0.039 0.000 0.746 80 A CB 1.347 20.374 19.000 0.046 0.000 1.221 80 A HN 0.655 nan 8.150 nan 0.000 0.443 81 T N 2.086 116.709 114.554 0.115 0.000 2.792 81 T HA 0.571 4.921 4.350 -0.000 0.000 0.280 81 T C -0.216 174.567 174.700 0.138 0.000 0.990 81 T CA -0.362 61.802 62.100 0.107 0.000 0.960 81 T CB 1.058 70.029 68.868 0.172 0.000 0.939 81 T HN 1.243 nan 8.240 nan 0.000 0.439 82 V N 1.757 121.707 119.914 0.060 0.000 2.495 82 V HA 0.516 4.636 4.120 -0.000 0.000 0.298 82 V C -0.760 175.321 176.094 -0.022 0.000 1.031 82 V CA -1.167 61.117 62.300 -0.027 0.000 0.871 82 V CB 1.298 33.064 31.823 -0.094 0.000 0.988 82 V HN 0.937 nan 8.190 nan 0.000 0.432 83 Y N 4.576 124.630 120.300 -0.408 0.000 2.556 83 Y HA 0.416 4.965 4.550 -0.001 0.000 0.352 83 Y C 0.776 176.454 175.900 -0.370 0.000 1.006 83 Y CA -0.742 57.033 58.100 -0.540 0.000 1.277 83 Y CB 1.077 38.851 38.460 -1.143 0.000 1.136 83 Y HN 0.760 nan 8.280 nan 0.000 0.523 84 L N 5.417 126.629 121.223 -0.019 0.000 2.316 84 L HA 0.114 4.454 4.340 -0.000 0.000 0.207 84 L C -0.701 176.051 176.870 -0.196 0.000 1.070 84 L CA 0.336 55.096 54.840 -0.134 0.000 0.820 84 L CB 0.370 42.383 42.059 -0.077 0.000 0.992 84 L HN 0.443 nan 8.230 nan 0.000 0.466 85 L N 0.142 121.289 121.223 -0.127 0.000 2.596 85 L HA 0.305 4.645 4.340 -0.000 0.000 0.265 85 L C -0.122 176.728 176.870 -0.034 0.000 0.962 85 L CA -0.280 54.471 54.840 -0.148 0.000 0.891 85 L CB 1.723 43.730 42.059 -0.086 0.000 1.248 85 L HN 0.034 nan 8.230 nan 0.000 0.410 86 S N 1.055 116.647 115.700 -0.181 0.000 2.652 86 S HA 0.387 4.857 4.470 -0.000 0.000 0.270 86 S C 1.265 175.903 174.600 0.063 0.000 1.243 86 S CA 0.164 58.389 58.200 0.041 0.000 0.999 86 S CB 1.162 64.298 63.200 -0.107 0.000 0.973 86 S HN 0.810 nan 8.310 nan 0.000 0.544 87 T N -0.713 113.911 114.554 0.117 0.000 2.833 87 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 87 T C 1.243 175.962 174.700 0.031 0.000 1.054 87 T CA 1.484 63.620 62.100 0.059 0.000 1.135 87 T CB -0.771 68.128 68.868 0.052 0.000 0.869 87 T HN 0.695 nan 8.240 nan 0.000 0.466 88 E N 2.101 122.321 120.200 0.034 0.000 2.070 88 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 88 E C 2.160 178.756 176.600 -0.007 0.000 1.004 88 E CA 1.632 58.041 56.400 0.016 0.000 0.805 88 E CB -0.625 29.086 29.700 0.018 0.000 0.744 88 E HN 0.726 nan 8.360 nan 0.000 0.451 89 N N 0.060 118.738 118.700 -0.036 0.000 2.272 89 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 89 N C 1.314 176.800 175.510 -0.040 0.000 1.014 89 N CA 0.536 53.553 53.050 -0.055 0.000 0.870 89 N CB -0.120 38.299 38.487 -0.114 0.000 0.975 89 N HN 0.088 nan 8.380 nan 0.000 0.433 90 L N 0.651 121.858 121.223 -0.026 0.000 2.622 90 L HA -0.044 4.296 4.340 -0.000 0.000 0.233 90 L C 1.623 178.488 176.870 -0.008 0.000 1.156 90 L CA 0.440 55.269 54.840 -0.019 0.000 0.866 90 L CB 0.031 42.085 42.059 -0.007 0.000 0.980 90 L HN 0.189 nan 8.230 nan 0.000 0.448 91 Q N -0.364 119.434 119.800 -0.003 0.000 2.360 91 Q HA 0.126 4.466 4.340 -0.000 0.000 0.202 91 Q C 0.553 176.556 176.000 0.006 0.000 0.915 91 Q CA 0.235 56.040 55.803 0.004 0.000 0.943 91 Q CB 0.369 29.111 28.738 0.008 0.000 1.064 91 Q HN 0.417 nan 8.270 nan 0.000 0.511 92 R N 0.766 121.268 120.500 0.004 0.000 2.541 92 R HA 0.096 4.436 4.340 -0.000 0.000 0.263 92 R C -0.228 176.080 176.300 0.013 0.000 1.112 92 R CA -0.580 55.528 56.100 0.012 0.000 1.170 92 R CB 0.294 30.605 30.300 0.019 0.000 1.167 92 R HN -0.030 nan 8.270 nan 0.000 0.582 93 D N 0.923 121.336 120.400 0.021 0.000 2.772 93 D HA -0.079 4.561 4.640 -0.000 0.000 0.227 93 D C -1.606 174.704 176.300 0.016 0.000 1.114 93 D CA -0.667 53.346 54.000 0.021 0.000 0.832 93 D CB 0.818 41.636 40.800 0.030 0.000 1.154 93 D HN 0.146 nan 8.370 nan 0.000 0.514 94 P HA -0.179 nan 4.420 nan 0.000 0.216 94 P C 0.668 177.972 177.300 0.008 0.000 1.154 94 P CA 1.104 64.207 63.100 0.006 0.000 0.865 94 P CB 0.176 31.880 31.700 0.006 0.000 0.789 95 D N -1.031 119.377 120.400 0.015 0.000 2.097 95 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 95 D C 1.992 178.307 176.300 0.025 0.000 0.984 95 D CA 1.010 55.021 54.000 0.019 0.000 0.826 95 D CB -0.604 40.210 40.800 0.024 0.000 0.973 95 D HN 0.307 nan 8.370 nan 0.000 0.460 96 E N 0.101 120.323 120.200 0.037 0.000 2.085 96 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 96 E C 2.121 178.734 176.600 0.023 0.000 0.994 96 E CA 0.551 56.985 56.400 0.056 0.000 0.801 96 E CB -0.047 29.701 29.700 0.080 0.000 0.743 96 E HN 0.048 nan 8.360 nan 0.000 0.453 97 L N 0.780 122.003 121.223 -0.000 0.000 2.046 97 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 97 L C 2.228 179.070 176.870 -0.045 0.000 1.077 97 L CA 2.170 56.987 54.840 -0.038 0.000 0.747 97 L CB -0.789 41.253 42.059 -0.028 0.000 0.896 97 L HN 0.165 nan 8.230 nan 0.000 0.432 98 A N -0.429 122.378 122.820 -0.022 0.000 1.877 98 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 98 A C 2.472 180.041 177.584 -0.026 0.000 1.186 98 A CA 1.944 53.968 52.037 -0.022 0.000 0.620 98 A CB -1.233 17.761 19.000 -0.009 0.000 0.822 98 A HN 0.574 nan 8.150 nan 0.000 0.443 99 A N -0.448 122.365 122.820 -0.011 0.000 1.883 99 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 99 A C 2.150 179.716 177.584 -0.030 0.000 1.186 99 A CA 1.850 53.886 52.037 -0.001 0.000 0.624 99 A CB -0.684 18.338 19.000 0.038 0.000 0.822 99 A HN 0.784 nan 8.150 nan 0.000 0.444 100 L N -0.066 121.108 121.223 -0.081 0.000 2.046 100 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 100 L C 2.198 178.968 176.870 -0.167 0.000 1.077 100 L CA 1.822 56.531 54.840 -0.217 0.000 0.747 100 L CB -0.475 41.342 42.059 -0.404 0.000 0.896 100 L HN 0.434 nan 8.230 nan 0.000 0.432 101 I N -0.613 119.887 120.570 -0.118 0.000 2.394 101 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 101 I C 2.358 178.437 176.117 -0.064 0.000 1.136 101 I CA 0.733 61.980 61.300 -0.089 0.000 1.425 101 I CB -0.351 37.610 38.000 -0.065 0.000 1.079 101 I HN 0.302 nan 8.210 nan 0.000 0.425 102 E N 0.845 121.015 120.200 -0.051 0.000 2.077 102 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 102 E C 2.270 178.847 176.600 -0.038 0.000 0.989 102 E CA 1.312 57.690 56.400 -0.037 0.000 0.800 102 E CB -0.288 29.396 29.700 -0.027 0.000 0.746 102 E HN 0.507 nan 8.360 nan 0.000 0.452 103 I N 0.883 121.429 120.570 -0.041 0.000 2.208 103 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 103 I C 2.430 178.524 176.117 -0.037 0.000 1.097 103 I CA 0.968 62.250 61.300 -0.030 0.000 1.363 103 I CB -0.253 37.743 38.000 -0.007 0.000 1.051 103 I HN 0.040 nan 8.210 nan 0.000 0.413 104 I N 0.137 120.669 120.570 -0.063 0.000 2.226 104 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 104 I C 2.494 178.587 176.117 -0.041 0.000 1.100 104 I CA 1.621 62.886 61.300 -0.060 0.000 1.374 104 I CB -0.576 37.373 38.000 -0.085 0.000 1.057 104 I HN 0.251 nan 8.210 nan 0.000 0.413 105 T N -0.076 114.454 114.554 -0.040 0.000 2.746 105 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 105 T C 1.491 176.175 174.700 -0.027 0.000 1.039 105 T CA 1.452 63.534 62.100 -0.032 0.000 1.142 105 T CB -0.316 68.534 68.868 -0.031 0.000 0.866 105 T HN 0.294 nan 8.240 nan 0.000 0.444 106 D N 0.891 121.275 120.400 -0.027 0.000 2.104 106 D HA -0.070 4.569 4.640 -0.000 0.000 0.194 106 D C 2.298 178.586 176.300 -0.021 0.000 0.994 106 D CA 0.650 54.635 54.000 -0.026 0.000 0.830 106 D CB -0.683 40.102 40.800 -0.026 0.000 0.959 106 D HN 0.173 nan 8.370 nan 0.000 0.452 107 V N 0.705 120.611 119.914 -0.014 0.000 2.252 107 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 107 V C 2.664 178.761 176.094 0.004 0.000 1.056 107 V CA 1.318 63.618 62.300 -0.001 0.000 1.022 107 V CB -0.542 31.282 31.823 0.003 0.000 0.641 107 V HN 0.071 nan 8.190 nan 0.000 0.445 108 V N -0.356 119.555 119.914 -0.005 0.000 2.343 108 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 108 V C 2.380 178.469 176.094 -0.007 0.000 1.051 108 V CA 2.006 64.306 62.300 -0.000 0.000 1.036 108 V CB -0.715 31.101 31.823 -0.011 0.000 0.654 108 V HN 0.626 nan 8.190 nan 0.000 0.451 109 E N -0.121 120.067 120.200 -0.020 0.000 2.110 109 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 109 E C 2.238 178.811 176.600 -0.046 0.000 0.988 109 E CA 1.455 57.835 56.400 -0.033 0.000 0.804 109 E CB -0.082 29.597 29.700 -0.035 0.000 0.745 109 E HN 0.701 nan 8.360 nan 0.000 0.458 110 E N 0.846 121.023 120.200 -0.039 0.000 2.072 110 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 110 E C 2.059 178.619 176.600 -0.066 0.000 0.985 110 E CA 0.754 57.120 56.400 -0.057 0.000 0.801 110 E CB 0.001 29.679 29.700 -0.037 0.000 0.750 110 E HN 0.197 nan 8.360 nan 0.000 0.452 111 I N 0.355 120.931 120.570 0.010 0.000 2.264 111 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 111 I C 1.915 178.042 176.117 0.017 0.000 1.111 111 I CA 0.665 62.030 61.300 0.109 0.000 1.382 111 I CB -0.104 38.006 38.000 0.183 0.000 1.060 111 I HN 0.312 nan 8.210 nan 0.000 0.418 112 C N 1.437 120.722 119.300 -0.026 0.000 2.573 112 C HA 0.372 4.832 4.460 -0.000 0.000 0.273 112 C C 1.508 176.418 174.990 -0.133 0.000 1.346 112 C CA -0.984 58.000 59.018 -0.057 0.000 1.702 112 C CB -2.025 25.695 27.740 -0.034 0.000 1.751 112 C HN 0.398 nan 8.230 nan 0.000 0.583 113 A N 2.888 125.593 122.820 -0.191 0.000 2.567 113 A HA 0.222 4.542 4.320 -0.000 0.000 0.240 113 A C -0.321 177.083 177.584 -0.301 0.000 1.053 113 A CA -0.322 51.578 52.037 -0.227 0.000 0.755 113 A CB 0.097 18.946 19.000 -0.252 0.000 0.978 113 A HN 0.400 nan 8.150 nan 0.000 0.507 114 P HA -0.150 nan 4.420 nan 0.000 0.220 114 P C 1.316 178.262 177.300 -0.590 0.000 1.148 114 P CA 1.714 64.628 63.100 -0.309 0.000 0.803 114 P CB 0.073 31.665 31.700 -0.180 0.000 0.782 115 A N 0.204 122.730 122.820 -0.490 0.000 2.015 115 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 115 A C 2.099 179.301 177.584 -0.635 0.000 1.163 115 A CA 1.395 53.118 52.037 -0.522 0.000 0.646 115 A CB -1.123 17.709 19.000 -0.280 0.000 0.806 115 A HN 0.126 nan 8.150 nan 0.000 0.448 116 N N -0.603 117.678 118.700 -0.699 0.000 2.216 116 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 116 N C -0.094 175.068 175.510 -0.580 0.000 1.017 116 N CA 1.093 53.600 53.050 -0.906 0.000 0.861 116 N CB -0.366 37.123 38.487 -1.664 0.000 0.986 116 N HN 0.602 nan 8.380 nan 0.000 0.428 117 H N -1.981 116.926 119.070 -0.271 0.000 2.791 117 H HA -0.160 4.395 4.556 -0.000 0.000 0.302 117 H C -0.730 174.646 175.328 0.080 0.000 1.198 117 H CA 0.647 56.653 56.048 -0.070 0.000 1.145 117 H CB -1.965 27.795 29.762 -0.004 0.000 1.385 117 H HN 0.283 nan 8.280 nan 0.000 0.409 118 W N 0.786 122.058 121.300 -0.047 0.000 2.381 118 W HA 0.481 5.141 4.660 -0.001 0.000 0.329 118 W C 0.880 177.285 176.519 -0.189 0.000 1.157 118 W CA -0.855 56.420 57.345 -0.117 0.000 1.240 118 W CB 1.075 30.496 29.460 -0.066 0.000 1.199 118 W HN 0.065 nan 8.180 nan 0.000 0.579 119 S N 1.866 117.483 115.700 -0.137 0.000 2.475 119 S HA 0.652 5.122 4.470 -0.000 0.000 0.281 119 S C -0.902 173.603 174.600 -0.157 0.000 1.198 119 S CA -0.410 57.650 58.200 -0.233 0.000 1.063 119 S CB 0.328 63.189 63.200 -0.565 0.000 0.972 119 S HN 0.200 nan 8.310 nan 0.000 0.486 120 V N 5.807 125.686 119.914 -0.058 0.000 2.680 120 V HA 0.672 4.792 4.120 -0.000 0.000 0.309 120 V C 0.023 176.101 176.094 -0.026 0.000 1.052 120 V CA -0.941 61.337 62.300 -0.038 0.000 0.908 120 V CB 1.875 33.699 31.823 0.002 0.000 1.001 120 V HN 0.900 nan 8.190 nan 0.000 0.431 121 R N 1.624 122.102 120.500 -0.036 0.000 2.621 121 R HA 0.586 4.926 4.340 -0.000 0.000 0.284 121 R C -0.474 175.799 176.300 -0.046 0.000 0.998 121 R CA -0.386 55.698 56.100 -0.027 0.000 0.895 121 R CB 2.145 32.435 30.300 -0.017 0.000 1.195 121 R HN 0.922 nan 8.270 nan 0.000 0.450 122 T N 0.060 114.586 114.554 -0.046 0.000 2.869 122 T HA 0.376 4.726 4.350 -0.000 0.000 0.295 122 T C -0.110 174.494 174.700 -0.160 0.000 0.987 122 T CA -0.570 61.478 62.100 -0.087 0.000 1.109 122 T CB 1.338 70.160 68.868 -0.076 0.000 0.932 122 T HN 0.167 nan 8.240 nan 0.000 0.518 123 V N 3.628 123.397 119.914 -0.243 0.000 2.349 123 V HA 0.780 4.900 4.120 -0.000 0.000 0.284 123 V C 0.754 176.506 176.094 -0.569 0.000 1.014 123 V CA 0.420 62.449 62.300 -0.451 0.000 0.826 123 V CB 0.367 32.060 31.823 -0.217 0.000 1.009 123 V HN 1.551 nan 8.190 nan 0.000 0.431 124 G N 4.162 112.153 108.800 -1.348 0.000 2.334 124 G HA2 0.098 4.058 3.960 -0.000 0.000 0.315 124 G HA3 0.098 4.058 3.960 -0.000 0.000 0.315 124 G C -1.645 173.080 174.900 -0.290 0.000 1.284 124 G CA -0.560 44.189 45.100 -0.586 0.000 0.985 124 G HN 0.598 nan 8.290 nan 0.000 0.504 125 D N 0.507 120.895 120.400 -0.020 0.000 2.460 125 D HA 0.498 5.138 4.640 -0.000 0.000 0.232 125 D C 1.675 177.987 176.300 0.020 0.000 1.079 125 D CA -0.608 53.424 54.000 0.053 0.000 0.864 125 D CB 0.763 41.618 40.800 0.092 0.000 1.048 125 D HN 0.353 nan 8.370 nan 0.000 0.523 126 L N 2.564 123.792 121.223 0.009 0.000 2.465 126 L HA 0.110 4.450 4.340 -0.000 0.000 0.224 126 L C 2.283 179.158 176.870 0.008 0.000 1.145 126 L CA 0.514 55.355 54.840 0.001 0.000 0.834 126 L CB -0.019 42.037 42.059 -0.005 0.000 0.944 126 L HN 0.449 nan 8.230 nan 0.000 0.451 127 G N 0.393 109.204 108.800 0.018 0.000 2.564 127 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 127 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 127 G C 1.419 176.326 174.900 0.012 0.000 1.124 127 G CA 0.365 45.474 45.100 0.015 0.000 0.764 127 G HN 0.368 nan 8.290 nan 0.000 0.550 128 L N 0.090 121.320 121.223 0.011 0.000 2.616 128 L HA 0.340 4.680 4.340 -0.000 0.000 0.229 128 L C 2.109 178.978 176.870 -0.001 0.000 1.110 128 L CA 0.056 54.900 54.840 0.008 0.000 0.884 128 L CB 0.148 42.216 42.059 0.014 0.000 1.115 128 L HN 0.376 nan 8.230 nan 0.000 0.481 129 I N -3.045 117.522 120.570 -0.005 0.000 4.018 129 I HA 0.559 4.729 4.170 -0.000 0.000 0.337 129 I C 0.699 176.808 176.117 -0.014 0.000 1.327 129 I CA -0.107 61.185 61.300 -0.014 0.000 1.100 129 I CB 0.379 38.367 38.000 -0.019 0.000 1.025 129 I HN 0.056 nan 8.210 nan 0.000 0.396 130 G N 1.715 110.510 108.800 -0.009 0.000 2.697 130 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 130 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 130 G C -0.018 174.878 174.900 -0.008 0.000 1.179 130 G CA -0.241 44.854 45.100 -0.008 0.000 0.765 130 G HN 0.142 nan 8.290 nan 0.000 0.649 131 E N 0.371 120.567 120.200 -0.006 0.000 2.107 131 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 131 E C 2.234 178.830 176.600 -0.007 0.000 0.982 131 E CA 1.507 57.904 56.400 -0.005 0.000 0.809 131 E CB 0.029 29.727 29.700 -0.003 0.000 0.756 131 E HN 0.651 nan 8.360 nan 0.000 0.459 132 E N 0.817 121.012 120.200 -0.009 0.000 2.028 132 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 132 E C -0.885 175.707 176.600 -0.013 0.000 0.988 132 E CA 1.361 57.755 56.400 -0.010 0.000 0.799 132 E CB -1.148 28.546 29.700 -0.010 0.000 0.755 132 E HN 0.105 nan 8.360 nan 0.000 0.447 133 P HA -0.115 nan 4.420 nan 0.000 0.215 133 P C 1.080 178.370 177.300 -0.017 0.000 1.153 133 P CA 2.280 65.369 63.100 -0.019 0.000 0.853 133 P CB -0.275 31.412 31.700 -0.022 0.000 0.788 134 A N 0.109 122.921 122.820 -0.014 0.000 1.883 134 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 134 A C 2.293 179.871 177.584 -0.010 0.000 1.186 134 A CA 1.686 53.717 52.037 -0.011 0.000 0.624 134 A CB -1.160 17.837 19.000 -0.006 0.000 0.822 134 A HN 0.059 nan 8.150 nan 0.000 0.444 135 R N -0.877 119.617 120.500 -0.009 0.000 2.091 135 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 135 R C 2.521 178.814 176.300 -0.012 0.000 1.136 135 R CA 1.728 57.823 56.100 -0.009 0.000 0.959 135 R CB -0.320 29.975 30.300 -0.008 0.000 0.856 135 R HN 0.503 nan 8.270 nan 0.000 0.437 136 R N 0.422 120.914 120.500 -0.014 0.000 2.066 136 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 136 R C 2.425 178.715 176.300 -0.018 0.000 1.131 136 R CA 1.117 57.207 56.100 -0.017 0.000 0.955 136 R CB -0.334 29.954 30.300 -0.019 0.000 0.851 136 R HN 0.206 nan 8.270 nan 0.000 0.432 137 L N 0.049 121.261 121.223 -0.018 0.000 1.994 137 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 137 L C 2.708 179.569 176.870 -0.016 0.000 1.071 137 L CA 1.390 56.218 54.840 -0.019 0.000 0.745 137 L CB -0.303 41.744 42.059 -0.021 0.000 0.892 137 L HN 0.112 nan 8.230 nan 0.000 0.431 138 R N 0.234 120.726 120.500 -0.013 0.000 2.091 138 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 138 R C 2.147 178.441 176.300 -0.010 0.000 1.136 138 R CA 1.692 57.786 56.100 -0.010 0.000 0.959 138 R CB -0.927 29.370 30.300 -0.005 0.000 0.856 138 R HN 0.357 nan 8.270 nan 0.000 0.437 139 G N -0.435 108.358 108.800 -0.012 0.000 2.440 139 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 139 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 139 G C 1.548 176.438 174.900 -0.016 0.000 1.154 139 G CA 0.913 46.005 45.100 -0.013 0.000 0.767 139 G HN 0.512 nan 8.290 nan 0.000 0.552 140 A N 0.059 122.868 122.820 -0.019 0.000 1.858 140 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 140 A C 2.617 180.189 177.584 -0.019 0.000 1.190 140 A CA 1.949 53.973 52.037 -0.023 0.000 0.617 140 A CB -0.751 18.234 19.000 -0.024 0.000 0.827 140 A HN 0.279 nan 8.150 nan 0.000 0.443 141 V N 0.349 120.255 119.914 -0.015 0.000 2.407 141 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 141 V C 2.478 178.566 176.094 -0.009 0.000 1.055 141 V CA 2.035 64.328 62.300 -0.011 0.000 1.049 141 V CB -0.740 31.076 31.823 -0.012 0.000 0.662 141 V HN 0.487 nan 8.190 nan 0.000 0.455 142 E N 0.645 120.840 120.200 -0.008 0.000 2.204 142 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 142 E C 2.464 179.060 176.600 -0.007 0.000 0.989 142 E CA 1.454 57.851 56.400 -0.005 0.000 0.824 142 E CB -0.438 29.260 29.700 -0.004 0.000 0.756 142 E HN 0.758 nan 8.360 nan 0.000 0.477 143 S N 0.334 116.026 115.700 -0.012 0.000 2.515 143 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 143 S C 1.214 175.806 174.600 -0.015 0.000 0.987 143 S CA 0.695 58.886 58.200 -0.015 0.000 0.936 143 S CB -0.676 62.509 63.200 -0.025 0.000 0.766 143 S HN 0.239 nan 8.310 nan 0.000 0.528 144 T N 0.998 115.544 114.554 -0.013 0.000 2.913 144 T HA 0.562 4.912 4.350 -0.000 0.000 0.287 144 T C -2.711 171.987 174.700 -0.003 0.000 1.008 144 T CA -2.019 60.075 62.100 -0.010 0.000 1.067 144 T CB 0.837 69.700 68.868 -0.009 0.000 0.996 144 T HN 0.095 nan 8.240 nan 0.000 0.513 145 P HA 0.173 nan 4.420 nan 0.000 0.271 145 P C 0.530 177.822 177.300 -0.012 0.000 1.218 145 P CA -0.302 62.800 63.100 0.005 0.000 0.780 145 P CB 0.915 32.627 31.700 0.019 0.000 0.901 146 E N 0.969 121.173 120.200 0.007 0.000 2.152 146 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 146 E C -0.162 176.468 176.600 0.050 0.000 0.983 146 E CA 0.693 57.109 56.400 0.027 0.000 0.818 146 E CB 0.260 29.980 29.700 0.035 0.000 0.758 146 E HN 0.176 nan 8.360 nan 0.000 0.467 147 V N 1.171 121.105 119.914 0.033 0.000 2.370 147 V HA 0.632 4.752 4.120 -0.000 0.000 0.283 147 V C -0.164 175.936 176.094 0.010 0.000 1.023 147 V CA -0.047 62.288 62.300 0.058 0.000 0.857 147 V CB 1.023 32.880 31.823 0.057 0.000 0.985 147 V HN 0.314 nan 8.190 nan 0.000 0.443 148 A N 3.304 126.121 122.820 -0.005 0.000 2.610 148 A HA 0.656 4.976 4.320 -0.000 0.000 0.291 148 A C 0.694 178.336 177.584 0.096 0.000 1.086 148 A CA 0.175 52.201 52.037 -0.019 0.000 0.677 148 A CB 1.318 20.238 19.000 -0.133 0.000 1.278 148 A HN 0.921 nan 8.150 nan 0.000 0.414 149 S N -0.336 115.455 115.700 0.152 0.000 2.406 149 S HA 0.138 4.607 4.470 -0.000 0.000 0.228 149 S C 0.260 175.047 174.600 0.312 0.000 1.020 149 S CA 1.308 59.647 58.200 0.232 0.000 0.965 149 S CB -0.219 63.139 63.200 0.264 0.000 0.798 149 S HN 1.272 nan 8.310 nan 0.000 0.488 150 F N 2.390 122.327 119.950 -0.022 0.000 2.540 150 F HA 0.538 5.066 4.527 0.001 0.000 0.317 150 F C -0.478 175.155 175.800 -0.278 0.000 1.104 150 F CA -1.438 56.460 58.000 -0.170 0.000 0.913 150 F CB 1.463 40.106 39.000 -0.595 0.000 1.170 150 F HN 0.069 nan 8.300 nan 0.000 0.450 151 H N 4.670 123.227 119.070 -0.854 0.000 2.572 151 H HA 0.684 5.240 4.556 -0.001 0.000 0.359 151 H C -1.261 173.478 175.328 -0.982 0.000 1.134 151 H CA -0.959 54.685 56.048 -0.673 0.000 1.187 151 H CB 2.447 31.970 29.762 -0.399 0.000 1.597 151 H HN 0.371 nan 8.280 nan 0.000 0.524 152 V N 3.395 122.996 119.914 -0.522 0.000 2.531 152 V HA 0.147 4.267 4.120 -0.000 0.000 0.301 152 V C -0.193 175.777 176.094 -0.206 0.000 1.034 152 V CA -1.009 61.041 62.300 -0.417 0.000 0.865 152 V CB 1.758 33.405 31.823 -0.293 0.000 0.995 152 V HN 0.692 nan 8.190 nan 0.000 0.424 153 N N 2.771 121.365 118.700 -0.176 0.000 2.421 153 N HA 0.522 5.262 4.740 -0.000 0.000 0.285 153 N C -0.525 174.942 175.510 -0.073 0.000 1.027 153 N CA -0.288 52.694 53.050 -0.112 0.000 0.918 153 N CB 2.137 40.558 38.487 -0.111 0.000 1.152 153 N HN 0.619 nan 8.380 nan 0.000 0.485 154 V N -0.334 119.543 119.914 -0.061 0.000 2.334 154 V HA 0.778 4.898 4.120 -0.000 0.000 0.281 154 V C 0.235 176.300 176.094 -0.048 0.000 1.016 154 V CA -1.285 60.990 62.300 -0.040 0.000 0.832 154 V CB 0.767 32.572 31.823 -0.030 0.000 0.999 154 V HN 0.625 nan 8.190 nan 0.000 0.439 155 A N 5.223 128.034 122.820 -0.014 0.000 2.279 155 A HA 0.761 5.081 4.320 -0.000 0.000 0.306 155 A C -0.275 177.368 177.584 0.098 0.000 1.300 155 A CA -0.385 51.647 52.037 -0.010 0.000 0.925 155 A CB 0.405 19.366 19.000 -0.066 0.000 1.152 155 A HN 1.240 nan 8.150 nan 0.000 0.544 156 V N 1.900 121.847 119.914 0.056 0.000 2.577 156 V HA 0.664 4.784 4.120 -0.000 0.000 0.303 156 V C 0.869 177.004 176.094 0.070 0.000 1.042 156 V CA 0.221 62.553 62.300 0.052 0.000 0.872 156 V CB 1.270 33.087 31.823 -0.010 0.000 0.998 156 V HN 1.844 nan 8.190 nan 0.000 0.423 157 G N 3.527 112.385 108.800 0.098 0.000 2.314 157 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.292 157 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.292 157 G C -0.617 174.374 174.900 0.150 0.000 1.059 157 G CA 0.684 45.838 45.100 0.091 0.000 0.982 157 G HN 1.135 nan 8.290 nan 0.000 0.505 158 Y N 0.171 120.545 120.300 0.123 0.000 2.429 158 Y HA 0.639 5.189 4.550 0.001 0.000 0.342 158 Y C 0.420 176.450 175.900 0.216 0.000 1.004 158 Y CA -0.244 57.949 58.100 0.155 0.000 1.075 158 Y CB 2.084 40.632 38.460 0.146 0.000 1.214 158 Y HN 0.537 nan 8.280 nan 0.000 0.455 159 G N 1.999 110.413 108.800 -0.643 0.000 2.701 159 G HA2 0.423 4.383 3.960 -0.000 0.000 0.300 159 G HA3 0.423 4.383 3.960 -0.000 0.000 0.300 159 G C 0.229 174.707 174.900 -0.702 0.000 1.410 159 G CA -0.339 44.523 45.100 -0.397 0.000 1.014 159 G HN 1.014 nan 8.290 nan 0.000 0.509 160 G N 0.741 109.408 108.800 -0.222 0.000 2.402 160 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.216 160 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.216 160 G C 1.631 176.514 174.900 -0.027 0.000 1.162 160 G CA 0.566 45.649 45.100 -0.030 0.000 0.777 160 G HN 0.592 nan 8.290 nan 0.000 0.539 161 R N -0.305 120.189 120.500 -0.009 0.000 2.075 161 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 161 R C 2.618 178.891 176.300 -0.047 0.000 1.126 161 R CA 1.155 57.255 56.100 0.001 0.000 0.963 161 R CB -0.212 30.099 30.300 0.018 0.000 0.858 161 R HN 0.189 nan 8.270 nan 0.000 0.435 162 R N 1.594 122.044 120.500 -0.084 0.000 2.081 162 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 162 R C 1.894 178.119 176.300 -0.125 0.000 1.131 162 R CA 1.883 57.927 56.100 -0.093 0.000 0.960 162 R CB -0.364 29.880 30.300 -0.092 0.000 0.856 162 R HN 0.296 nan 8.270 nan 0.000 0.436 163 E N -0.159 119.937 120.200 -0.174 0.000 2.085 163 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 163 E C 1.902 178.383 176.600 -0.197 0.000 0.994 163 E CA 1.767 58.058 56.400 -0.181 0.000 0.801 163 E CB -0.165 29.482 29.700 -0.089 0.000 0.743 163 E HN 0.464 nan 8.360 nan 0.000 0.453 164 I N 0.367 120.856 120.570 -0.136 0.000 2.226 164 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 164 I C 2.411 178.427 176.117 -0.168 0.000 1.100 164 I CA 0.667 61.864 61.300 -0.172 0.000 1.374 164 I CB -0.143 37.822 38.000 -0.058 0.000 1.057 164 I HN 0.063 nan 8.210 nan 0.000 0.413 165 V N 0.810 120.655 119.914 -0.114 0.000 2.287 165 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 165 V C 2.036 178.056 176.094 -0.123 0.000 1.053 165 V CA 2.086 64.328 62.300 -0.097 0.000 1.027 165 V CB -0.686 31.098 31.823 -0.065 0.000 0.646 165 V HN 0.407 nan 8.190 nan 0.000 0.447 166 D N 0.250 120.561 120.400 -0.148 0.000 2.178 166 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 166 D C 2.199 178.374 176.300 -0.208 0.000 0.980 166 D CA 1.515 55.414 54.000 -0.168 0.000 0.842 166 D CB -0.326 40.358 40.800 -0.193 0.000 0.948 166 D HN 0.450 nan 8.370 nan 0.000 0.472 167 A N 0.608 123.274 122.820 -0.256 0.000 1.877 167 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 167 A C 2.531 179.989 177.584 -0.210 0.000 1.186 167 A CA 1.262 53.138 52.037 -0.268 0.000 0.620 167 A CB -0.803 17.990 19.000 -0.345 0.000 0.822 167 A HN 0.142 nan 8.150 nan 0.000 0.443 168 V N 0.425 120.224 119.914 -0.192 0.000 2.332 168 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 168 V C 2.681 178.711 176.094 -0.107 0.000 1.055 168 V CA 2.270 64.485 62.300 -0.142 0.000 1.038 168 V CB -0.869 30.884 31.823 -0.116 0.000 0.651 168 V HN 0.525 nan 8.190 nan 0.000 0.450 169 R N 0.229 120.668 120.500 -0.102 0.000 2.081 169 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 169 R C 2.444 178.697 176.300 -0.079 0.000 1.131 169 R CA 1.520 57.572 56.100 -0.079 0.000 0.960 169 R CB -0.704 29.553 30.300 -0.072 0.000 0.856 169 R HN 0.540 nan 8.270 nan 0.000 0.436 170 A N 1.765 124.525 122.820 -0.100 0.000 1.902 170 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 170 A C 2.214 179.749 177.584 -0.081 0.000 1.181 170 A CA 1.032 53.014 52.037 -0.092 0.000 0.623 170 A CB -0.580 18.351 19.000 -0.117 0.000 0.818 170 A HN 0.319 nan 8.150 nan 0.000 0.443 171 L N -0.487 120.680 121.223 -0.094 0.000 2.012 171 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 171 L C 2.423 179.257 176.870 -0.059 0.000 1.073 171 L CA 1.711 56.503 54.840 -0.080 0.000 0.748 171 L CB -0.247 41.755 42.059 -0.095 0.000 0.891 171 L HN 0.435 nan 8.230 nan 0.000 0.431 172 L N -1.061 120.128 121.223 -0.057 0.000 2.056 172 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 172 L C 2.637 179.485 176.870 -0.037 0.000 1.078 172 L CA 1.116 55.930 54.840 -0.043 0.000 0.749 172 L CB -0.572 41.462 42.059 -0.041 0.000 0.901 172 L HN 0.224 nan 8.230 nan 0.000 0.433 173 S N 0.056 115.732 115.700 -0.040 0.000 2.365 173 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 173 S C 1.948 176.530 174.600 -0.030 0.000 1.039 173 S CA 1.473 59.653 58.200 -0.034 0.000 1.033 173 S CB -0.178 62.999 63.200 -0.037 0.000 0.887 173 S HN 0.358 nan 8.310 nan 0.000 0.447 174 K N 0.788 121.167 120.400 -0.035 0.000 2.063 174 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 174 K C 2.188 178.773 176.600 -0.025 0.000 1.048 174 K CA 1.160 57.429 56.287 -0.030 0.000 0.928 174 K CB -0.139 32.340 32.500 -0.035 0.000 0.713 174 K HN 0.259 nan 8.250 nan 0.000 0.442 175 E N 0.952 121.136 120.200 -0.027 0.000 2.077 175 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 175 E C 2.073 178.663 176.600 -0.018 0.000 0.989 175 E CA 0.762 57.149 56.400 -0.022 0.000 0.800 175 E CB -0.264 29.423 29.700 -0.022 0.000 0.746 175 E HN 0.149 nan 8.360 nan 0.000 0.452 176 L N 1.112 122.323 121.223 -0.019 0.000 2.017 176 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 176 L C 2.254 179.116 176.870 -0.014 0.000 1.073 176 L CA 2.145 56.976 54.840 -0.016 0.000 0.745 176 L CB -0.783 41.265 42.059 -0.017 0.000 0.894 176 L HN 0.053 nan 8.230 nan 0.000 0.432 177 A N -0.637 122.173 122.820 -0.016 0.000 1.978 177 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 177 A C 1.951 179.528 177.584 -0.012 0.000 1.170 177 A CA 1.905 53.934 52.037 -0.014 0.000 0.636 177 A CB -0.789 18.202 19.000 -0.015 0.000 0.810 177 A HN 0.632 nan 8.150 nan 0.000 0.448 178 N N -0.731 117.962 118.700 -0.013 0.000 2.461 178 N HA 0.109 4.849 4.740 -0.000 0.000 0.188 178 N C 1.022 176.526 175.510 -0.010 0.000 1.134 178 N CA 1.059 54.102 53.050 -0.011 0.000 0.878 178 N CB 0.242 38.722 38.487 -0.012 0.000 0.972 178 N HN 0.684 nan 8.380 nan 0.000 0.456 179 G N -0.248 108.546 108.800 -0.010 0.000 2.131 179 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.223 179 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.223 179 G C 0.219 175.114 174.900 -0.008 0.000 0.990 179 G CA 0.059 45.154 45.100 -0.008 0.000 0.671 179 G HN 0.554 nan 8.290 nan 0.000 0.521 180 A N 0.592 123.406 122.820 -0.010 0.000 2.498 180 A HA 0.660 4.980 4.320 -0.000 0.000 0.239 180 A C 1.181 178.760 177.584 -0.009 0.000 1.068 180 A CA 1.213 53.244 52.037 -0.010 0.000 0.766 180 A CB 0.154 19.146 19.000 -0.012 0.000 1.003 180 A HN 1.869 nan 8.150 nan 0.000 0.497 181 T N -0.527 114.023 114.554 -0.007 0.000 2.816 181 T HA 0.501 4.851 4.350 -0.000 0.000 0.282 181 T C 1.406 176.101 174.700 -0.007 0.000 0.993 181 T CA -0.048 62.048 62.100 -0.007 0.000 0.994 181 T CB 1.068 69.933 68.868 -0.005 0.000 1.025 181 T HN 1.256 nan 8.240 nan 0.000 0.529 182 A N 1.350 124.166 122.820 -0.007 0.000 1.883 182 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 182 A C 2.330 179.910 177.584 -0.006 0.000 1.186 182 A CA 1.673 53.706 52.037 -0.007 0.000 0.624 182 A CB -0.860 18.136 19.000 -0.006 0.000 0.822 182 A HN 0.960 nan 8.150 nan 0.000 0.444 183 E N 0.488 120.685 120.200 -0.005 0.000 2.150 183 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 183 E C 1.549 178.147 176.600 -0.004 0.000 0.985 183 E CA 1.339 57.737 56.400 -0.003 0.000 0.814 183 E CB -0.644 29.054 29.700 -0.002 0.000 0.752 183 E HN 0.798 nan 8.360 nan 0.000 0.466 184 E N 0.980 121.177 120.200 -0.005 0.000 2.106 184 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 184 E C 2.337 178.933 176.600 -0.007 0.000 0.984 184 E CA 0.608 57.005 56.400 -0.005 0.000 0.806 184 E CB -0.129 29.567 29.700 -0.006 0.000 0.750 184 E HN 0.211 nan 8.360 nan 0.000 0.458 185 L N 0.533 121.750 121.223 -0.009 0.000 2.083 185 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 185 L C 2.402 179.266 176.870 -0.010 0.000 1.083 185 L CA 0.632 55.465 54.840 -0.012 0.000 0.752 185 L CB -0.402 41.648 42.059 -0.014 0.000 0.899 185 L HN 0.065 nan 8.230 nan 0.000 0.433 186 V N -0.296 119.614 119.914 -0.007 0.000 2.469 186 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 186 V C 1.595 177.688 176.094 -0.001 0.000 1.064 186 V CA 1.813 64.111 62.300 -0.004 0.000 1.066 186 V CB -0.447 31.375 31.823 -0.002 0.000 0.667 186 V HN 0.471 nan 8.190 nan 0.000 0.461 187 D N -0.570 119.829 120.400 -0.001 0.000 2.379 187 D HA 0.208 4.848 4.640 -0.000 0.000 0.208 187 D C 2.011 178.311 176.300 0.000 0.000 1.065 187 D CA 0.913 54.914 54.000 0.002 0.000 0.848 187 D CB 0.430 41.231 40.800 0.002 0.000 0.949 187 D HN 0.424 nan 8.370 nan 0.000 0.509 188 A N 0.577 123.393 122.820 -0.005 0.000 2.014 188 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 188 A C 1.297 178.875 177.584 -0.010 0.000 1.163 188 A CA 0.391 52.422 52.037 -0.009 0.000 0.652 188 A CB -0.079 18.912 19.000 -0.016 0.000 0.808 188 A HN 0.062 nan 8.150 nan 0.000 0.449 189 V N 2.047 121.955 119.914 -0.009 0.000 2.521 189 V HA 0.387 4.507 4.120 -0.000 0.000 0.286 189 V C 0.627 176.728 176.094 0.011 0.000 1.034 189 V CA 0.588 62.881 62.300 -0.012 0.000 1.045 189 V CB 0.329 32.144 31.823 -0.015 0.000 0.974 189 V HN 0.623 nan 8.190 nan 0.000 0.480 190 T N 1.117 115.680 114.554 0.016 0.000 2.865 190 T HA 0.489 4.839 4.350 -0.000 0.000 0.294 190 T C 0.780 175.539 174.700 0.098 0.000 1.119 190 T CA -0.572 61.560 62.100 0.053 0.000 1.007 190 T CB 1.612 70.503 68.868 0.040 0.000 1.225 190 T HN 0.016 nan 8.240 nan 0.000 0.515 191 V N 1.153 121.173 119.914 0.177 0.000 2.332 191 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 191 V C 2.616 178.878 176.094 0.281 0.000 1.055 191 V CA 2.276 64.789 62.300 0.354 0.000 1.038 191 V CB -1.033 30.964 31.823 0.289 0.000 0.651 191 V HN 0.927 nan 8.190 nan 0.000 0.450 192 E N 0.664 120.953 120.200 0.149 0.000 2.106 192 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 192 E C 2.312 178.929 176.600 0.027 0.000 0.984 192 E CA 1.200 57.658 56.400 0.097 0.000 0.806 192 E CB -0.850 28.887 29.700 0.061 0.000 0.750 192 E HN 0.569 nan 8.360 nan 0.000 0.458 193 G N 0.843 109.643 108.800 -0.001 0.000 2.440 193 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 193 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 193 G C 1.629 176.450 174.900 -0.132 0.000 1.154 193 G CA 0.805 45.873 45.100 -0.053 0.000 0.767 193 G HN 0.172 nan 8.290 nan 0.000 0.552 194 I N 0.824 121.271 120.570 -0.204 0.000 2.142 194 I HA -0.172 3.998 4.170 -0.000 0.000 0.240 194 I C 3.039 178.858 176.117 -0.496 0.000 1.078 194 I CA 1.163 62.186 61.300 -0.460 0.000 1.343 194 I CB -0.314 37.178 38.000 -0.847 0.000 1.046 194 I HN 0.101 nan 8.210 nan 0.000 0.405 195 S N 0.372 115.877 115.700 -0.325 0.000 2.374 195 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 195 S C 1.775 176.311 174.600 -0.107 0.000 1.037 195 S CA 1.507 59.627 58.200 -0.135 0.000 1.024 195 S CB -0.367 62.940 63.200 0.178 0.000 0.861 195 S HN 0.478 nan 8.310 nan 0.000 0.456 196 E N 0.733 120.881 120.200 -0.088 0.000 2.347 196 E HA 0.028 4.378 4.350 -0.000 0.000 0.196 196 E C 0.948 177.490 176.600 -0.097 0.000 1.008 196 E CA 0.397 56.757 56.400 -0.066 0.000 0.852 196 E CB -0.031 29.641 29.700 -0.047 0.000 0.783 196 E HN 0.404 nan 8.360 nan 0.000 0.505 197 N N 0.223 118.830 118.700 -0.155 0.000 2.187 197 N HA 0.115 4.854 4.740 -0.000 0.000 0.212 197 N C 0.182 175.553 175.510 -0.233 0.000 1.152 197 N CA 0.027 52.972 53.050 -0.175 0.000 0.872 197 N CB 0.909 39.288 38.487 -0.180 0.000 1.025 197 N HN 0.073 nan 8.380 nan 0.000 0.514 198 L N 0.038 121.122 121.223 -0.231 0.000 2.475 198 L HA 0.067 4.407 4.340 -0.000 0.000 0.250 198 L C 1.512 178.292 176.870 -0.150 0.000 1.224 198 L CA -0.475 54.226 54.840 -0.232 0.000 0.821 198 L CB 0.171 42.141 42.059 -0.149 0.000 1.141 198 L HN 0.025 nan 8.230 nan 0.000 0.494 199 Y N -0.401 119.897 120.300 -0.004 0.000 2.315 199 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 199 Y C 2.414 178.310 175.900 -0.006 0.000 1.154 199 Y CA 1.421 59.529 58.100 0.014 0.000 1.229 199 Y CB -0.697 37.804 38.460 0.068 0.000 0.980 199 Y HN 0.662 nan 8.280 nan 0.000 0.540 200 T N -3.621 111.018 114.554 0.141 0.000 3.206 200 T HA 0.138 4.488 4.350 -0.000 0.000 0.253 200 T C 0.600 175.316 174.700 0.026 0.000 1.042 200 T CA 0.010 62.151 62.100 0.067 0.000 0.931 200 T CB -0.338 68.573 68.868 0.072 0.000 1.029 200 T HN 0.092 nan 8.240 nan 0.000 0.564 201 S N 1.141 116.848 115.700 0.011 0.000 2.593 201 S HA 0.340 4.810 4.470 -0.000 0.000 0.300 201 S C 1.766 176.359 174.600 -0.011 0.000 1.267 201 S CA 1.011 59.205 58.200 -0.011 0.000 1.065 201 S CB -0.775 62.410 63.200 -0.025 0.000 0.807 201 S HN 1.334 nan 8.310 nan 0.000 0.499 202 G N 3.509 112.303 108.800 -0.011 0.000 2.184 202 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.264 202 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.264 202 G C -0.078 174.797 174.900 -0.043 0.000 0.975 202 G CA 0.559 45.646 45.100 -0.022 0.000 0.642 202 G HN 0.776 nan 8.290 nan 0.000 0.536 203 Q N 0.615 120.391 119.800 -0.039 0.000 2.257 203 Q HA 0.543 4.883 4.340 -0.000 0.000 0.262 203 Q C -2.250 173.743 176.000 -0.012 0.000 0.997 203 Q CA -1.938 53.821 55.803 -0.074 0.000 0.873 203 Q CB 1.829 30.501 28.738 -0.111 0.000 1.312 203 Q HN 0.246 nan 8.270 nan 0.000 0.450 204 P HA 0.043 nan 4.420 nan 0.000 0.271 204 P C -0.855 176.545 177.300 0.167 0.000 1.218 204 P CA -0.186 62.947 63.100 0.056 0.000 0.780 204 P CB 0.597 32.322 31.700 0.040 0.000 0.901 205 D N 2.697 123.175 120.400 0.129 0.000 2.400 205 D HA 0.107 4.747 4.640 -0.000 0.000 0.238 205 D C -1.966 174.345 176.300 0.018 0.000 1.157 205 D CA -0.943 53.119 54.000 0.104 0.000 0.889 205 D CB -0.437 40.403 40.800 0.068 0.000 1.199 205 D HN 0.282 nan 8.370 nan 0.000 0.436 206 P HA 0.045 nan 4.420 nan 0.000 0.267 206 P C 0.033 177.216 177.300 -0.196 0.000 1.205 206 P CA 0.028 62.768 63.100 -0.600 0.000 0.765 206 P CB 0.851 32.119 31.700 -0.720 0.000 0.828 207 D N 1.455 121.783 120.400 -0.119 0.000 2.271 207 D HA 0.040 4.679 4.640 -0.000 0.000 0.206 207 D C 0.411 176.732 176.300 0.036 0.000 0.967 207 D CA 1.093 55.101 54.000 0.014 0.000 0.867 207 D CB 0.382 41.194 40.800 0.020 0.000 0.960 207 D HN 0.198 nan 8.370 nan 0.000 0.509 208 L N 0.749 121.910 121.223 -0.104 0.000 2.464 208 L HA 0.352 4.692 4.340 -0.000 0.000 0.266 208 L C -1.536 175.296 176.870 -0.063 0.000 0.965 208 L CA -0.734 54.068 54.840 -0.063 0.000 0.833 208 L CB 2.438 44.358 42.059 -0.230 0.000 1.296 208 L HN -0.361 nan 8.230 nan 0.000 0.405 209 V N 6.333 126.241 119.914 -0.011 0.000 2.444 209 V HA 0.522 4.642 4.120 -0.000 0.000 0.294 209 V C -0.072 176.045 176.094 0.039 0.000 1.022 209 V CA -0.396 61.913 62.300 0.015 0.000 0.850 209 V CB 1.631 33.465 31.823 0.017 0.000 0.992 209 V HN 0.621 nan 8.190 nan 0.000 0.426 210 I N 5.171 125.801 120.570 0.100 0.000 2.354 210 I HA 0.593 4.763 4.170 -0.000 0.000 0.292 210 I C 0.080 176.279 176.117 0.136 0.000 0.989 210 I CA -0.417 61.002 61.300 0.197 0.000 1.188 210 I CB 1.518 39.665 38.000 0.246 0.000 1.342 210 I HN 0.550 nan 8.210 nan 0.000 0.457 211 R N 4.047 124.643 120.500 0.160 0.000 2.686 211 R HA 0.612 4.952 4.340 -0.000 0.000 0.286 211 R C -0.537 175.941 176.300 0.298 0.000 0.969 211 R CA -0.405 55.824 56.100 0.215 0.000 0.898 211 R CB 1.937 32.422 30.300 0.309 0.000 1.183 211 R HN 0.781 nan 8.270 nan 0.000 0.456 212 T N -0.561 114.155 114.554 0.270 0.000 2.889 212 T HA 0.357 4.707 4.350 -0.000 0.000 0.278 212 T C 0.248 175.113 174.700 0.276 0.000 0.995 212 T CA -0.194 62.099 62.100 0.322 0.000 0.966 212 T CB 1.335 70.454 68.868 0.418 0.000 1.237 212 T HN 0.564 nan 8.240 nan 0.000 0.591 213 S N -0.714 115.150 115.700 0.273 0.000 3.490 213 S HA -0.116 4.354 4.470 -0.000 0.000 0.301 213 S C 1.379 176.072 174.600 0.155 0.000 1.233 213 S CA 1.376 59.736 58.200 0.267 0.000 0.914 213 S CB -1.990 61.434 63.200 0.373 0.000 1.047 213 S HN 2.314 nan 8.310 nan 0.000 0.602 214 G N 0.191 109.057 108.800 0.110 0.000 2.166 214 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 214 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 214 G C -0.322 174.577 174.900 -0.002 0.000 0.986 214 G CA 0.544 45.664 45.100 0.035 0.000 0.683 214 G HN 0.654 nan 8.290 nan 0.000 0.527 215 E N 0.264 120.502 120.200 0.064 0.000 2.257 215 E HA 0.263 4.613 4.350 -0.000 0.000 0.278 215 E C 0.872 177.431 176.600 -0.068 0.000 1.049 215 E CA 0.091 56.510 56.400 0.032 0.000 0.876 215 E CB 0.718 30.479 29.700 0.103 0.000 1.035 215 E HN 0.661 nan 8.360 nan 0.000 0.419 216 Q N 2.038 121.693 119.800 -0.242 0.000 2.157 216 Q HA 0.149 4.489 4.340 -0.000 0.000 0.229 216 Q C 0.681 176.585 176.000 -0.160 0.000 0.827 216 Q CA -0.196 55.295 55.803 -0.520 0.000 1.055 216 Q CB 1.102 29.390 28.738 -0.749 0.000 1.157 216 Q HN 0.300 nan 8.270 nan 0.000 0.482 217 R N 0.026 120.513 120.500 -0.022 0.000 2.879 217 R HA 0.265 4.605 4.340 -0.000 0.000 0.219 217 R C 0.844 177.210 176.300 0.109 0.000 1.167 217 R CA 0.219 56.340 56.100 0.036 0.000 1.062 217 R CB 0.398 30.725 30.300 0.044 0.000 1.093 217 R HN 0.161 nan 8.270 nan 0.000 0.510 218 L N -1.974 119.324 121.223 0.125 0.000 2.678 218 L HA 0.171 4.511 4.340 -0.000 0.000 0.211 218 L C 0.402 177.393 176.870 0.201 0.000 1.043 218 L CA 0.241 55.180 54.840 0.166 0.000 0.881 218 L CB 0.605 42.739 42.059 0.126 0.000 1.361 218 L HN 0.778 nan 8.230 nan 0.000 0.484 219 S N -0.093 115.714 115.700 0.178 0.000 3.228 219 S HA -0.195 4.275 4.470 -0.000 0.000 0.282 219 S C 1.140 175.902 174.600 0.270 0.000 1.286 219 S CA 0.848 59.175 58.200 0.212 0.000 1.066 219 S CB -1.863 61.474 63.200 0.228 0.000 1.277 219 S HN 0.863 nan 8.310 nan 0.000 0.661 220 G N 0.298 109.236 108.800 0.229 0.000 2.155 220 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.257 220 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.257 220 G C -0.100 174.993 174.900 0.321 0.000 0.983 220 G CA 0.349 45.585 45.100 0.227 0.000 0.676 220 G HN 1.148 nan 8.290 nan 0.000 0.528 221 F N 1.855 121.873 119.950 0.114 0.000 2.506 221 F HA 0.509 5.036 4.527 -0.000 0.000 0.371 221 F C 1.418 177.187 175.800 -0.053 0.000 1.078 221 F CA -0.602 57.348 58.000 -0.082 0.000 1.195 221 F CB 0.012 38.868 39.000 -0.240 0.000 1.099 221 F HN 0.335 nan 8.300 nan 0.000 0.548 222 L N 7.203 128.200 121.223 -0.377 0.000 3.739 222 L HA -0.312 4.028 4.340 -0.000 0.000 0.442 222 L C 1.243 178.084 176.870 -0.048 0.000 1.241 222 L CA -0.056 54.598 54.840 -0.309 0.000 0.819 222 L CB -1.400 40.233 42.059 -0.710 0.000 1.679 222 L HN 0.728 nan 8.230 nan 0.000 0.889 223 L N 0.667 121.961 121.223 0.118 0.000 1.971 223 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 223 L C 2.054 179.000 176.870 0.126 0.000 1.072 223 L CA 2.717 57.627 54.840 0.118 0.000 0.758 223 L CB -0.573 41.579 42.059 0.155 0.000 0.889 223 L HN 0.647 nan 8.230 nan 0.000 0.433 224 W N 0.190 121.488 121.300 -0.002 0.000 2.355 224 W HA -0.245 4.415 4.660 -0.000 0.000 0.309 224 W C 2.221 178.735 176.519 -0.009 0.000 1.206 224 W CA 1.815 59.158 57.345 -0.004 0.000 1.284 224 W CB -0.205 29.260 29.460 0.008 0.000 1.145 224 W HN 0.341 nan 8.180 nan 0.000 0.502 225 Q N 0.259 120.205 119.800 0.244 0.000 2.172 225 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 225 Q C 2.214 178.207 176.000 -0.011 0.000 0.964 225 Q CA 2.133 58.019 55.803 0.140 0.000 0.855 225 Q CB -0.689 28.106 28.738 0.094 0.000 0.918 225 Q HN 0.207 nan 8.270 nan 0.000 0.444 226 S N -0.762 114.893 115.700 -0.074 0.000 2.634 226 S HA 0.361 4.831 4.470 -0.000 0.000 0.221 226 S C 1.716 176.233 174.600 -0.138 0.000 0.952 226 S CA 0.113 58.248 58.200 -0.110 0.000 0.930 226 S CB 0.200 63.319 63.200 -0.135 0.000 0.780 226 S HN 0.313 nan 8.310 nan 0.000 0.498 227 A N 1.005 123.697 122.820 -0.215 0.000 1.986 227 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 227 A C 1.227 178.350 177.584 -0.768 0.000 1.171 227 A CA 1.230 52.964 52.037 -0.504 0.000 0.640 227 A CB -0.750 17.859 19.000 -0.651 0.000 0.811 227 A HN 0.736 nan 8.150 nan 0.000 0.451 228 Y N -0.321 119.932 120.300 -0.079 0.000 2.706 228 Y HA 0.312 4.861 4.550 -0.000 0.000 0.255 228 Y C 0.618 176.507 175.900 -0.020 0.000 1.163 228 Y CA -0.479 57.592 58.100 -0.048 0.000 1.174 228 Y CB 0.124 38.552 38.460 -0.053 0.000 1.200 228 Y HN 0.052 nan 8.280 nan 0.000 0.544 229 S N 1.137 116.858 115.700 0.034 0.000 2.584 229 S HA 0.145 4.615 4.470 -0.000 0.000 0.273 229 S C 0.140 174.777 174.600 0.060 0.000 1.311 229 S CA -0.848 57.377 58.200 0.041 0.000 1.034 229 S CB 0.797 63.982 63.200 -0.024 0.000 0.939 229 S HN 0.168 nan 8.310 nan 0.000 0.513 230 E N 2.114 122.383 120.200 0.115 0.000 2.360 230 E HA 0.140 4.490 4.350 -0.000 0.000 0.269 230 E C -0.369 176.280 176.600 0.081 0.000 1.022 230 E CA 0.152 56.628 56.400 0.126 0.000 0.887 230 E CB 0.431 30.269 29.700 0.230 0.000 0.990 230 E HN 0.411 nan 8.360 nan 0.000 0.426 231 M N 2.371 121.992 119.600 0.036 0.000 2.300 231 M HA 0.333 4.813 4.480 -0.000 0.000 0.348 231 M C -0.592 175.585 176.300 -0.204 0.000 1.151 231 M CA -0.568 54.646 55.300 -0.143 0.000 1.046 231 M CB 1.065 33.586 32.600 -0.130 0.000 1.647 231 M HN 0.559 nan 8.290 nan 0.000 0.451 232 W N 3.712 124.640 121.300 -0.620 0.000 2.998 232 W HA 0.663 5.316 4.660 -0.011 0.000 0.335 232 W C -2.323 173.843 176.519 -0.588 0.000 1.110 232 W CA -0.421 56.668 57.345 -0.427 0.000 1.230 232 W CB 1.369 30.764 29.460 -0.108 0.000 1.405 232 W HN 0.449 nan 8.180 nan 0.000 0.493 233 F N 3.591 123.184 119.950 -0.595 0.000 2.563 233 F HA 0.670 5.195 4.527 -0.003 0.000 0.316 233 F C 0.361 175.651 175.800 -0.850 0.000 1.076 233 F CA -0.997 56.731 58.000 -0.453 0.000 0.921 233 F CB 2.338 41.198 39.000 -0.234 0.000 1.209 233 F HN 0.125 nan 8.300 nan 0.000 0.462 234 T N 0.236 114.679 114.554 -0.186 0.000 2.906 234 T HA 0.276 4.626 4.350 -0.000 0.000 0.295 234 T C 0.467 175.204 174.700 0.061 0.000 1.061 234 T CA -0.450 61.587 62.100 -0.105 0.000 1.000 234 T CB 1.584 70.545 68.868 0.156 0.000 1.103 234 T HN 0.654 nan 8.240 nan 0.000 0.486 235 E N 1.450 121.665 120.200 0.026 0.000 2.285 235 E HA 0.128 4.478 4.350 -0.000 0.000 0.194 235 E C 1.033 177.628 176.600 -0.009 0.000 0.997 235 E CA 0.276 56.682 56.400 0.009 0.000 0.845 235 E CB -0.110 29.576 29.700 -0.022 0.000 0.782 235 E HN 0.757 nan 8.360 nan 0.000 0.491 236 A N 2.356 125.217 122.820 0.069 0.000 2.511 236 A HA -0.001 4.319 4.320 -0.000 0.000 0.242 236 A C -0.001 177.676 177.584 0.155 0.000 1.069 236 A CA -0.088 51.998 52.037 0.082 0.000 0.763 236 A CB -0.067 19.056 19.000 0.205 0.000 1.001 236 A HN 0.117 nan 8.150 nan 0.000 0.498 237 H N 1.405 120.639 119.070 0.274 0.000 2.771 237 H HA -0.053 4.505 4.556 0.004 0.000 0.364 237 H C 1.176 176.668 175.328 0.273 0.000 1.133 237 H CA -0.144 56.078 56.048 0.289 0.000 1.423 237 H CB 0.359 30.321 29.762 0.332 0.000 1.425 237 H HN 0.970 nan 8.280 nan 0.000 0.606 238 W N 3.187 124.627 121.300 0.233 0.000 2.335 238 W HA -0.102 4.562 4.660 0.005 0.000 0.311 238 W C -1.339 175.200 176.519 0.034 0.000 1.213 238 W CA 1.227 58.638 57.345 0.110 0.000 1.274 238 W CB -1.187 28.284 29.460 0.018 0.000 1.148 238 W HN 0.514 nan 8.180 nan 0.000 0.498 239 P HA -0.098 nan 4.420 nan 0.000 0.225 239 P C 1.056 177.988 177.300 -0.614 0.000 1.148 239 P CA 2.452 65.069 63.100 -0.806 0.000 0.779 239 P CB -0.417 30.378 31.700 -1.509 0.000 0.780 240 A N -2.052 120.628 122.820 -0.233 0.000 2.275 240 A HA 0.120 4.440 4.320 -0.000 0.000 0.212 240 A C 0.534 178.158 177.584 0.066 0.000 1.201 240 A CA -0.395 51.678 52.037 0.060 0.000 0.843 240 A CB -1.133 18.039 19.000 0.286 0.000 0.873 240 A HN 0.085 nan 8.150 nan 0.000 0.492 241 F N 1.829 121.652 119.950 -0.210 0.000 2.538 241 F HA 0.367 4.901 4.527 0.013 0.000 0.371 241 F C 0.747 176.562 175.800 0.025 0.000 1.087 241 F CA 0.138 58.073 58.000 -0.108 0.000 1.250 241 F CB 0.452 39.228 39.000 -0.373 0.000 1.110 241 F HN 0.129 nan 8.300 nan 0.000 0.570 242 R N 4.031 124.320 120.500 -0.352 0.000 2.828 242 R HA 0.168 4.508 4.340 -0.000 0.000 0.264 242 R C 1.349 177.366 176.300 -0.471 0.000 1.022 242 R CA -0.841 55.145 56.100 -0.189 0.000 1.021 242 R CB 0.992 31.201 30.300 -0.152 0.000 1.163 242 R HN 0.765 nan 8.270 nan 0.000 0.494 243 H N 1.316 119.958 119.070 -0.714 0.000 2.387 243 H HA -0.128 4.426 4.556 -0.002 0.000 0.299 243 H C 1.366 176.298 175.328 -0.660 0.000 1.099 243 H CA 2.512 57.747 56.048 -1.355 0.000 1.315 243 H CB 0.519 29.585 29.762 -1.161 0.000 1.380 243 H HN 0.408 nan 8.280 nan 0.000 0.513 244 V N -0.933 118.698 119.914 -0.471 0.000 2.626 244 V HA -0.140 3.980 4.120 -0.000 0.000 0.252 244 V C 1.782 177.670 176.094 -0.343 0.000 1.067 244 V CA 1.809 63.882 62.300 -0.379 0.000 1.081 244 V CB -0.301 31.405 31.823 -0.195 0.000 0.686 244 V HN 0.248 nan 8.190 nan 0.000 0.468 245 D N 0.324 120.482 120.400 -0.404 0.000 2.117 245 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 245 D C 1.877 177.965 176.300 -0.354 0.000 0.982 245 D CA 1.709 55.504 54.000 -0.343 0.000 0.828 245 D CB -0.305 40.099 40.800 -0.660 0.000 0.967 245 D HN 0.565 nan 8.370 nan 0.000 0.464 246 F N 1.870 121.474 119.950 -0.576 0.000 2.126 246 F HA -0.159 4.366 4.527 -0.004 0.000 0.299 246 F C 2.186 177.755 175.800 -0.385 0.000 1.096 246 F CA 1.102 58.946 58.000 -0.260 0.000 1.255 246 F CB -0.357 38.594 39.000 -0.082 0.000 0.997 246 F HN -0.140 nan 8.300 nan 0.000 0.479 247 L N -0.056 120.851 121.223 -0.527 0.000 2.046 247 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 247 L C 2.738 179.361 176.870 -0.412 0.000 1.077 247 L CA 1.770 56.300 54.840 -0.515 0.000 0.747 247 L CB -0.725 41.072 42.059 -0.437 0.000 0.896 247 L HN 0.127 nan 8.230 nan 0.000 0.432 248 R N 0.219 120.531 120.500 -0.314 0.000 2.081 248 R HA -0.179 4.160 4.340 -0.000 0.000 0.235 248 R C 2.384 178.475 176.300 -0.349 0.000 1.131 248 R CA 1.438 57.441 56.100 -0.162 0.000 0.960 248 R CB -0.261 30.093 30.300 0.090 0.000 0.856 248 R HN 0.336 nan 8.270 nan 0.000 0.436 249 A N 1.137 123.427 122.820 -0.883 0.000 1.892 249 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 249 A C 2.202 179.346 177.584 -0.732 0.000 1.188 249 A CA 1.517 52.660 52.037 -1.490 0.000 0.631 249 A CB -0.682 17.380 19.000 -1.563 0.000 0.822 249 A HN 0.368 nan 8.150 nan 0.000 0.447 250 L N -1.558 119.279 121.223 -0.643 0.000 2.093 250 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 250 L C 2.815 179.570 176.870 -0.193 0.000 1.085 250 L CA 1.716 56.304 54.840 -0.420 0.000 0.755 250 L CB -0.452 41.286 42.059 -0.535 0.000 0.904 250 L HN 0.471 nan 8.230 nan 0.000 0.435 251 R N 0.232 120.611 120.500 -0.202 0.000 2.075 251 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 251 R C 1.894 178.178 176.300 -0.028 0.000 1.126 251 R CA 1.712 57.757 56.100 -0.093 0.000 0.963 251 R CB -0.044 30.205 30.300 -0.085 0.000 0.858 251 R HN 0.262 nan 8.270 nan 0.000 0.435 252 D N -0.602 119.793 120.400 -0.009 0.000 2.097 252 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 252 D C 1.547 177.892 176.300 0.074 0.000 0.989 252 D CA 1.180 55.236 54.000 0.093 0.000 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