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 3dek_1_A DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAX RGTELDCGIE TXXXXXXXXX DATA SEQUENCE XXKIPVDADF LYAYSTAPGY YSWRNSKDGS WFIQSLCAML KQYADKLEFM DATA SEQUENCE HILTRVNRKV ATEFESFSFD ATFHAKKQIP CIVSMLTKEL YFYH 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.267 176.300 -0.055 0.000 2.045 34 D CA 0.000 53.980 54.000 -0.032 0.000 0.868 34 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 35 N N -0.735 117.939 118.700 -0.044 0.000 2.392 35 N HA 0.148 4.900 4.740 0.020 0.000 0.177 35 N C -0.175 175.289 175.510 -0.077 0.000 1.066 35 N CA 0.004 53.023 53.050 -0.052 0.000 0.895 35 N CB 0.586 39.068 38.487 -0.009 0.000 0.988 35 N HN 0.122 nan 8.380 nan 0.000 0.457 36 S N -0.181 115.485 115.700 -0.056 0.000 2.521 36 S HA 0.341 4.823 4.470 0.020 0.000 0.295 36 S C -1.018 173.562 174.600 -0.033 0.000 1.098 36 S CA -0.772 57.424 58.200 -0.007 0.000 0.999 36 S CB 0.337 63.600 63.200 0.105 0.000 1.034 36 S HN 0.065 nan 8.310 nan 0.000 0.483 37 Y N 2.990 123.305 120.300 0.025 0.000 2.597 37 Y HA 0.127 4.688 4.550 0.017 0.000 0.336 37 Y C 1.089 177.007 175.900 0.031 0.000 1.216 37 Y CA 0.446 58.557 58.100 0.019 0.000 1.463 37 Y CB 0.468 38.920 38.460 -0.013 0.000 1.303 37 Y HN 0.571 nan 8.280 nan 0.000 0.576 38 K N 3.850 124.394 120.400 0.241 0.000 2.363 38 K HA 0.064 4.396 4.320 0.020 0.000 0.289 38 K C -0.116 176.606 176.600 0.202 0.000 1.063 38 K CA -0.080 56.294 56.287 0.145 0.000 0.967 38 K CB 0.136 32.682 32.500 0.077 0.000 0.987 38 K HN 0.673 nan 8.250 nan 0.000 0.473 39 M N 3.402 123.074 119.600 0.120 0.000 2.484 39 M HA 0.037 4.529 4.480 0.020 0.000 0.307 39 M C -0.110 176.248 176.300 0.097 0.000 1.149 39 M CA 0.101 55.472 55.300 0.118 0.000 0.972 39 M CB 0.159 32.788 32.600 0.048 0.000 1.400 39 M HN 0.596 nan 8.290 nan 0.000 0.508 40 D N -1.134 119.290 120.400 0.039 0.000 2.388 40 D HA 0.014 4.666 4.640 0.020 0.000 0.221 40 D C 0.108 176.385 176.300 -0.039 0.000 1.133 40 D CA -0.302 53.696 54.000 -0.003 0.000 0.831 40 D CB -0.466 40.311 40.800 -0.039 0.000 0.962 40 D HN 0.097 nan 8.370 nan 0.000 0.502 41 Y N 0.855 121.156 120.300 0.001 0.000 2.709 41 Y HA 0.072 4.625 4.550 0.006 0.000 0.348 41 Y C -0.785 175.110 175.900 -0.010 0.000 1.267 41 Y CA -1.159 56.939 58.100 -0.003 0.000 1.486 41 Y CB 0.079 38.537 38.460 -0.004 0.000 1.356 41 Y HN -0.087 nan 8.280 nan 0.000 0.639 42 P HA -0.152 nan 4.420 nan 0.000 0.218 42 P C -0.709 176.627 177.300 0.059 0.000 1.146 42 P CA 1.636 64.787 63.100 0.084 0.000 0.813 42 P CB 0.303 32.049 31.700 0.077 0.000 0.778 43 E N -2.363 117.877 120.200 0.068 0.000 2.317 43 E HA 0.247 4.609 4.350 0.020 0.000 0.270 43 E C 0.689 177.261 176.600 -0.046 0.000 0.885 43 E CA -0.773 55.628 56.400 0.001 0.000 0.760 43 E CB 1.344 31.041 29.700 -0.004 0.000 1.227 43 E HN -0.216 nan 8.360 nan 0.000 0.434 44 M N 0.661 120.160 119.600 -0.168 0.000 2.077 44 M HA 0.072 4.564 4.480 0.020 0.000 0.261 44 M C 0.965 177.028 176.300 -0.395 0.000 1.070 44 M CA 1.682 56.750 55.300 -0.386 0.000 1.125 44 M CB -0.872 31.282 32.600 -0.744 0.000 1.339 44 M HN 0.813 nan 8.290 nan 0.000 0.409 45 G N -0.748 107.885 108.800 -0.278 0.000 2.369 45 G HA2 0.214 4.186 3.960 0.020 0.000 0.295 45 G HA3 0.214 4.186 3.960 0.020 0.000 0.295 45 G C -1.802 173.232 174.900 0.223 0.000 1.298 45 G CA -1.096 44.025 45.100 0.035 0.000 0.940 45 G HN 0.132 nan 8.290 nan 0.000 0.536 46 L N -0.087 121.307 121.223 0.285 0.000 2.417 46 L HA 0.608 4.960 4.340 0.020 0.000 0.268 46 L C 0.741 177.601 176.870 -0.017 0.000 1.158 46 L CA -0.307 54.657 54.840 0.207 0.000 0.819 46 L CB 1.339 43.597 42.059 0.333 0.000 1.112 46 L HN 0.845 nan 8.230 nan 0.000 0.458 47 C N 5.392 124.606 119.300 -0.144 0.000 2.386 47 C HA 0.630 5.102 4.460 0.020 0.000 0.318 47 C C -0.313 174.462 174.990 -0.358 0.000 1.128 47 C CA -0.763 57.954 59.018 -0.502 0.000 1.438 47 C CB -0.987 26.369 27.740 -0.641 0.000 1.987 47 C HN 0.589 nan 8.230 nan 0.000 0.426 48 I N 6.870 127.203 120.570 -0.395 0.000 2.342 48 I HA 0.435 4.617 4.170 0.020 0.000 0.291 48 I C 0.204 176.181 176.117 -0.234 0.000 1.010 48 I CA 0.148 61.328 61.300 -0.202 0.000 1.308 48 I CB 1.122 39.097 38.000 -0.041 0.000 1.400 48 I HN 0.504 nan 8.210 nan 0.000 0.488 49 I N 7.645 128.125 120.570 -0.151 0.000 2.359 49 I HA 0.338 4.520 4.170 0.020 0.000 0.284 49 I C -0.593 175.493 176.117 -0.052 0.000 1.018 49 I CA -0.492 60.735 61.300 -0.122 0.000 1.173 49 I CB 0.955 38.886 38.000 -0.114 0.000 1.326 49 I HN 0.345 nan 8.210 nan 0.000 0.462 50 I N 6.591 127.146 120.570 -0.024 0.000 2.297 50 I HA 0.168 4.351 4.170 0.020 0.000 0.291 50 I C 0.377 176.499 176.117 0.007 0.000 1.033 50 I CA 0.209 61.512 61.300 0.006 0.000 1.253 50 I CB 0.442 38.467 38.000 0.041 0.000 1.396 50 I HN 0.540 nan 8.210 nan 0.000 0.476 51 N N 5.977 124.673 118.700 -0.006 0.000 2.558 51 N HA 0.277 5.029 4.740 0.020 0.000 0.242 51 N C -1.096 174.394 175.510 -0.033 0.000 0.979 51 N CA -0.548 52.497 53.050 -0.007 0.000 0.931 51 N CB 0.516 38.997 38.487 -0.009 0.000 1.122 51 N HN 0.465 nan 8.380 nan 0.000 0.508 52 N N 3.037 121.716 118.700 -0.035 0.000 2.444 52 N HA 0.126 4.878 4.740 0.020 0.000 0.262 52 N C 0.366 175.801 175.510 -0.125 0.000 0.974 52 N CA -0.265 52.690 53.050 -0.159 0.000 0.933 52 N CB 2.241 40.592 38.487 -0.227 0.000 1.137 52 N HN 0.638 nan 8.380 nan 0.000 0.498 53 K N 1.688 121.988 120.400 -0.167 0.000 2.312 53 K HA 0.228 4.560 4.320 0.020 0.000 0.206 53 K C -0.346 176.286 176.600 0.053 0.000 1.121 53 K CA 0.256 56.548 56.287 0.008 0.000 0.923 53 K CB 0.412 32.920 32.500 0.013 0.000 1.162 53 K HN 0.369 nan 8.250 nan 0.000 0.478 54 N N 0.844 119.465 118.700 -0.130 0.000 2.421 54 N HA 0.221 4.974 4.740 0.020 0.000 0.285 54 N C -1.197 174.198 175.510 -0.192 0.000 1.027 54 N CA -0.125 52.922 53.050 -0.006 0.000 0.918 54 N CB 1.138 39.628 38.487 0.006 0.000 1.152 54 N HN -0.044 nan 8.380 nan 0.000 0.485 55 F N 0.001 120.024 119.950 0.122 0.000 2.538 55 F HA 0.328 4.867 4.527 0.020 0.000 0.325 55 F C 1.326 177.254 175.800 0.213 0.000 1.066 55 F CA -0.765 57.334 58.000 0.164 0.000 0.946 55 F CB 0.896 39.972 39.000 0.127 0.000 1.199 55 F HN 0.260 nan 8.300 nan 0.000 0.473 56 H N 0.639 119.827 119.070 0.196 0.000 2.836 56 H HA -0.001 4.567 4.556 0.020 0.000 0.368 56 H C 0.792 176.182 175.328 0.104 0.000 1.164 56 H CA -0.144 55.974 56.048 0.116 0.000 1.425 56 H CB 1.103 30.922 29.762 0.095 0.000 1.414 56 H HN 0.497 nan 8.280 nan 0.000 0.614 57 K N 0.870 121.361 120.400 0.152 0.000 2.057 57 K HA -0.138 4.194 4.320 0.020 0.000 0.207 57 K C 2.111 178.762 176.600 0.085 0.000 1.049 57 K CA 1.546 57.886 56.287 0.088 0.000 0.931 57 K CB -0.201 32.323 32.500 0.040 0.000 0.714 57 K HN 0.571 nan 8.250 nan 0.000 0.440 58 S N -1.077 114.688 115.700 0.108 0.000 2.595 58 S HA -0.079 4.403 4.470 0.020 0.000 0.235 58 S C 1.401 176.045 174.600 0.073 0.000 0.974 58 S CA 1.209 59.459 58.200 0.083 0.000 0.942 58 S CB -0.572 62.684 63.200 0.094 0.000 0.766 58 S HN 0.382 nan 8.310 nan 0.000 0.536 59 T N -0.860 113.747 114.554 0.089 0.000 3.009 59 T HA 0.430 4.792 4.350 0.020 0.000 0.258 59 T C 1.848 176.524 174.700 -0.041 0.000 1.063 59 T CA 0.469 62.594 62.100 0.042 0.000 1.139 59 T CB -0.756 68.165 68.868 0.088 0.000 0.890 59 T HN 0.889 nan 8.240 nan 0.000 0.471 60 G N 1.864 110.648 108.800 -0.027 0.000 2.189 60 G HA2 -0.297 3.675 3.960 0.020 0.000 0.267 60 G HA3 -0.297 3.675 3.960 0.020 0.000 0.267 60 G C 0.186 174.994 174.900 -0.154 0.000 0.975 60 G CA 0.391 45.447 45.100 -0.074 0.000 0.644 60 G HN 0.514 nan 8.290 nan 0.000 0.537 61 M N 1.884 121.361 119.600 -0.206 0.000 2.238 61 M HA 0.378 4.870 4.480 0.020 0.000 0.347 61 M C 1.266 177.426 176.300 -0.234 0.000 1.173 61 M CA 0.605 55.649 55.300 -0.426 0.000 1.147 61 M CB 0.619 32.809 32.600 -0.684 0.000 1.547 61 M HN 0.407 nan 8.290 nan 0.000 0.455 62 T N -0.613 113.783 114.554 -0.264 0.000 2.881 62 T HA 0.454 4.816 4.350 0.020 0.000 0.278 62 T C 0.235 175.027 174.700 0.153 0.000 0.982 62 T CA -1.070 61.011 62.100 -0.031 0.000 0.989 62 T CB 1.074 69.909 68.868 -0.054 0.000 1.058 62 T HN 0.710 nan 8.240 nan 0.000 0.529 63 S N 0.679 116.488 115.700 0.181 0.000 2.537 63 S HA 0.370 4.852 4.470 0.020 0.000 0.275 63 S C -0.017 174.688 174.600 0.174 0.000 1.272 63 S CA -1.123 57.231 58.200 0.257 0.000 1.050 63 S CB 0.324 63.640 63.200 0.192 0.000 0.961 63 S HN 0.715 nan 8.310 nan 0.000 0.496 64 R N 2.445 123.052 120.500 0.179 0.000 3.266 64 R HA 0.225 4.577 4.340 0.020 0.000 0.224 64 R C -0.243 176.103 176.300 0.077 0.000 1.525 64 R CA -0.159 55.986 56.100 0.075 0.000 1.364 64 R CB -0.110 30.190 30.300 -0.000 0.000 1.276 64 R HN 0.638 nan 8.270 nan 0.000 0.660 65 S N 0.766 116.513 115.700 0.078 0.000 2.552 65 S HA 0.169 4.651 4.470 0.020 0.000 0.289 65 S C 1.525 176.166 174.600 0.069 0.000 1.304 65 S CA 0.507 58.750 58.200 0.072 0.000 1.063 65 S CB 1.071 64.314 63.200 0.072 0.000 0.848 65 S HN 0.908 nan 8.310 nan 0.000 0.499 66 G N 1.920 110.758 108.800 0.064 0.000 2.205 66 G HA2 -0.347 3.625 3.960 0.020 0.000 0.261 66 G HA3 -0.347 3.625 3.960 0.020 0.000 0.261 66 G C 0.959 175.895 174.900 0.059 0.000 0.980 66 G CA 0.694 45.833 45.100 0.066 0.000 0.632 66 G HN 0.771 nan 8.290 nan 0.000 0.533 67 T N 0.265 114.850 114.554 0.052 0.000 2.803 67 T HA -0.105 4.257 4.350 0.020 0.000 0.269 67 T C 2.007 176.729 174.700 0.036 0.000 1.052 67 T CA 2.234 64.360 62.100 0.043 0.000 1.136 67 T CB -0.382 68.508 68.868 0.036 0.000 0.864 67 T HN 0.403 nan 8.240 nan 0.000 0.467 68 D N 0.502 120.922 120.400 0.033 0.000 2.182 68 D HA -0.075 4.577 4.640 0.020 0.000 0.201 68 D C 2.196 178.514 176.300 0.029 0.000 0.986 68 D CA 0.800 54.816 54.000 0.026 0.000 0.847 68 D CB -0.483 40.331 40.800 0.024 0.000 0.942 68 D HN 0.328 nan 8.370 nan 0.000 0.467 69 V N 1.454 121.392 119.914 0.039 0.000 2.287 69 V HA -0.255 3.877 4.120 0.020 0.000 0.248 69 V C 1.977 178.095 176.094 0.040 0.000 1.053 69 V CA 1.876 64.202 62.300 0.043 0.000 1.027 69 V CB -0.424 31.433 31.823 0.057 0.000 0.646 69 V HN 0.073 nan 8.190 nan 0.000 0.447 70 D N 0.261 120.688 120.400 0.044 0.000 2.097 70 D HA -0.134 4.518 4.640 0.020 0.000 0.195 70 D C 2.249 178.564 176.300 0.026 0.000 0.989 70 D CA 1.764 55.788 54.000 0.040 0.000 0.827 70 D CB -0.509 40.320 40.800 0.048 0.000 0.966 70 D HN 0.420 nan 8.370 nan 0.000 0.456 71 A N 1.034 123.866 122.820 0.021 0.000 1.883 71 A HA -0.133 4.199 4.320 0.020 0.000 0.217 71 A C 2.323 179.912 177.584 0.009 0.000 1.186 71 A CA 2.728 54.770 52.037 0.008 0.000 0.624 71 A CB -0.916 18.087 19.000 0.004 0.000 0.822 71 A HN 0.254 nan 8.150 nan 0.000 0.444 72 A N -0.115 122.713 122.820 0.014 0.000 1.902 72 A HA -0.219 4.113 4.320 0.020 0.000 0.217 72 A C 2.048 179.640 177.584 0.014 0.000 1.181 72 A CA 2.061 54.106 52.037 0.013 0.000 0.623 72 A CB -0.713 18.296 19.000 0.014 0.000 0.818 72 A HN 0.560 nan 8.150 nan 0.000 0.443 73 N N 0.192 118.902 118.700 0.016 0.000 2.069 73 N HA -0.114 4.638 4.740 0.020 0.000 0.191 73 N C 1.596 177.116 175.510 0.017 0.000 1.031 73 N CA 1.691 54.748 53.050 0.011 0.000 0.852 73 N CB -0.479 38.016 38.487 0.014 0.000 1.018 73 N HN 0.477 nan 8.380 nan 0.000 0.423 74 L N 0.408 121.653 121.223 0.036 0.000 2.046 74 L HA -0.091 4.261 4.340 0.020 0.000 0.208 74 L C 2.704 179.644 176.870 0.118 0.000 1.077 74 L CA 1.078 55.974 54.840 0.094 0.000 0.747 74 L CB -0.396 41.698 42.059 0.058 0.000 0.896 74 L HN 0.199 nan 8.230 nan 0.000 0.432 75 R N 0.496 121.025 120.500 0.049 0.000 2.083 75 R HA -0.264 4.088 4.340 0.020 0.000 0.237 75 R C 2.270 178.599 176.300 0.049 0.000 1.137 75 R CA 2.188 58.312 56.100 0.039 0.000 0.951 75 R CB -0.185 30.122 30.300 0.013 0.000 0.851 75 R HN 0.512 nan 8.270 nan 0.000 0.434 76 E N -0.611 119.604 120.200 0.024 0.000 2.072 76 E HA -0.129 4.233 4.350 0.020 0.000 0.191 76 E C 1.521 178.108 176.600 -0.022 0.000 0.985 76 E CA 1.912 58.315 56.400 0.003 0.000 0.801 76 E CB -0.165 29.531 29.700 -0.007 0.000 0.750 76 E HN 0.244 nan 8.360 nan 0.000 0.452 77 T N -0.068 114.458 114.554 -0.046 0.000 2.746 77 T HA -0.126 4.236 4.350 0.020 0.000 0.267 77 T C 1.295 175.835 174.700 -0.266 0.000 1.039 77 T CA 1.557 63.551 62.100 -0.175 0.000 1.142 77 T CB -0.371 68.355 68.868 -0.235 0.000 0.866 77 T HN 0.186 nan 8.240 nan 0.000 0.444 78 F N 0.698 120.565 119.950 -0.139 0.000 2.416 78 F HA 0.233 4.771 4.527 0.019 0.000 0.296 78 F C 2.602 178.400 175.800 -0.003 0.000 1.099 78 F CA 0.239 58.151 58.000 -0.145 0.000 1.427 78 F CB -0.138 38.690 39.000 -0.286 0.000 1.079 78 F HN -0.099 nan 8.300 nan 0.000 0.536 79 R N 0.434 121.013 120.500 0.132 0.000 2.083 79 R HA -0.161 4.191 4.340 0.020 0.000 0.237 79 R C 1.736 178.062 176.300 0.042 0.000 1.137 79 R CA 1.455 57.606 56.100 0.086 0.000 0.951 79 R CB -0.456 29.872 30.300 0.047 0.000 0.851 79 R HN 0.241 nan 8.270 nan 0.000 0.434 80 N N 0.718 119.414 118.700 -0.007 0.000 2.364 80 N HA -0.111 4.641 4.740 0.020 0.000 0.183 80 N C 1.405 176.889 175.510 -0.042 0.000 1.022 80 N CA 0.830 53.859 53.050 -0.035 0.000 0.883 80 N CB -0.015 38.432 38.487 -0.066 0.000 0.965 80 N HN 0.257 nan 8.380 nan 0.000 0.438 81 L N 0.232 121.427 121.223 -0.046 0.000 2.612 81 L HA 0.113 4.465 4.340 0.020 0.000 0.230 81 L C 0.224 177.125 176.870 0.052 0.000 1.140 81 L CA 0.146 54.973 54.840 -0.022 0.000 0.896 81 L CB -0.107 41.865 42.059 -0.145 0.000 1.065 81 L HN 0.020 nan 8.230 nan 0.000 0.447 82 K N -2.446 117.983 120.400 0.049 0.000 3.467 82 K HA -0.222 4.110 4.320 0.020 0.000 0.309 82 K C -0.370 176.209 176.600 -0.035 0.000 1.350 82 K CA 0.591 56.880 56.287 0.002 0.000 0.934 82 K CB -1.976 30.506 32.500 -0.030 0.000 1.312 82 K HN 0.137 nan 8.250 nan 0.000 0.461 83 Y N 1.772 122.093 120.300 0.035 0.000 2.397 83 Y HA 0.057 4.620 4.550 0.021 0.000 0.335 83 Y C 1.133 177.042 175.900 0.015 0.000 1.213 83 Y CA -0.049 58.071 58.100 0.033 0.000 1.391 83 Y CB 0.550 39.043 38.460 0.055 0.000 1.293 83 Y HN 0.042 nan 8.280 nan 0.000 0.557 84 E N 2.522 122.811 120.200 0.149 0.000 2.105 84 E HA 0.307 4.669 4.350 0.020 0.000 0.285 84 E C -1.516 175.134 176.600 0.083 0.000 1.055 84 E CA -0.360 56.094 56.400 0.090 0.000 0.843 84 E CB 0.437 30.174 29.700 0.062 0.000 1.067 84 E HN 0.389 nan 8.360 nan 0.000 0.398 85 V N 6.178 126.124 119.914 0.054 0.000 2.407 85 V HA 0.364 4.496 4.120 0.020 0.000 0.278 85 V C 0.059 176.151 176.094 -0.005 0.000 1.037 85 V CA -0.537 61.767 62.300 0.005 0.000 0.900 85 V CB 1.252 33.080 31.823 0.009 0.000 0.983 85 V HN 0.643 nan 8.190 nan 0.000 0.459 86 R N 3.684 124.169 120.500 -0.024 0.000 2.439 86 R HA 0.470 4.822 4.340 0.020 0.000 0.310 86 R C -0.998 175.285 176.300 -0.029 0.000 0.955 86 R CA -0.663 55.429 56.100 -0.013 0.000 0.853 86 R CB 1.367 31.672 30.300 0.007 0.000 1.171 86 R HN 0.625 nan 8.270 nan 0.000 0.449 87 N N 2.257 120.945 118.700 -0.020 0.000 2.434 87 N HA 0.194 4.946 4.740 0.020 0.000 0.272 87 N C -0.815 174.688 175.510 -0.013 0.000 1.040 87 N CA -0.358 52.678 53.050 -0.022 0.000 0.956 87 N CB 1.008 39.485 38.487 -0.017 0.000 1.108 87 N HN 0.158 nan 8.380 nan 0.000 0.481 88 K N 1.812 122.204 120.400 -0.013 0.000 2.267 88 K HA 0.498 4.830 4.320 0.020 0.000 0.246 88 K C -0.906 175.685 176.600 -0.014 0.000 0.954 88 K CA -0.811 55.471 56.287 -0.007 0.000 0.824 88 K CB 1.571 34.072 32.500 0.002 0.000 1.167 88 K HN 0.497 nan 8.250 nan 0.000 0.431 89 N N 1.731 120.420 118.700 -0.017 0.000 2.310 89 N HA 0.145 4.897 4.740 0.020 0.000 0.292 89 N C -1.350 174.133 175.510 -0.044 0.000 1.049 89 N CA -0.359 52.673 53.050 -0.030 0.000 0.849 89 N CB 1.432 39.905 38.487 -0.023 0.000 1.532 89 N HN 0.493 nan 8.380 nan 0.000 0.479 90 D N 0.793 121.143 120.400 -0.083 0.000 2.705 90 D HA -0.167 4.485 4.640 0.020 0.000 0.240 90 D C -0.394 175.858 176.300 -0.079 0.000 1.137 90 D CA 0.830 54.756 54.000 -0.123 0.000 0.677 90 D CB -0.811 39.933 40.800 -0.094 0.000 1.049 90 D HN 0.419 nan 8.370 nan 0.000 0.427 91 L N 0.139 121.321 121.223 -0.068 0.000 2.357 91 L HA 0.384 4.736 4.340 0.020 0.000 0.273 91 L C 1.703 178.551 176.870 -0.037 0.000 1.080 91 L CA -0.549 54.273 54.840 -0.029 0.000 0.803 91 L CB 1.228 43.286 42.059 -0.002 0.000 1.174 91 L HN 0.119 nan 8.230 nan 0.000 0.443 92 T N -1.465 113.077 114.554 -0.020 0.000 2.816 92 T HA 0.223 4.585 4.350 0.020 0.000 0.282 92 T C 1.151 175.853 174.700 0.005 0.000 0.993 92 T CA -0.646 61.432 62.100 -0.037 0.000 0.994 92 T CB 0.965 69.809 68.868 -0.039 0.000 1.025 92 T HN 0.732 nan 8.240 nan 0.000 0.529 93 R N 0.796 121.303 120.500 0.012 0.000 2.091 93 R HA -0.119 4.233 4.340 0.020 0.000 0.238 93 R C 1.856 178.179 176.300 0.038 0.000 1.136 93 R CA 1.759 57.879 56.100 0.033 0.000 0.959 93 R CB -0.785 29.530 30.300 0.025 0.000 0.856 93 R HN 0.701 nan 8.270 nan 0.000 0.437 94 E N 1.107 121.323 120.200 0.027 0.000 2.077 94 E HA -0.150 4.212 4.350 0.020 0.000 0.193 94 E C 1.934 178.554 176.600 0.033 0.000 0.989 94 E CA 1.637 58.057 56.400 0.034 0.000 0.800 94 E CB -0.062 29.653 29.700 0.026 0.000 0.746 94 E HN 0.527 nan 8.360 nan 0.000 0.452 95 E N 0.252 120.467 120.200 0.025 0.000 2.110 95 E HA -0.161 4.201 4.350 0.020 0.000 0.193 95 E C 2.062 178.681 176.600 0.032 0.000 0.988 95 E CA 0.818 57.231 56.400 0.022 0.000 0.804 95 E CB -0.123 29.587 29.700 0.016 0.000 0.745 95 E HN 0.275 nan 8.360 nan 0.000 0.458 96 I N 0.459 121.058 120.570 0.049 0.000 2.179 96 I HA -0.270 3.912 4.170 0.020 0.000 0.242 96 I C 2.346 178.522 176.117 0.099 0.000 1.088 96 I CA 0.798 62.145 61.300 0.079 0.000 1.357 96 I CB -0.233 37.823 38.000 0.093 0.000 1.051 96 I HN 0.001 nan 8.210 nan 0.000 0.409 97 V N 0.482 120.460 119.914 0.107 0.000 2.287 97 V HA -0.282 3.850 4.120 0.020 0.000 0.248 97 V C 2.530 178.623 176.094 -0.002 0.000 1.053 97 V CA 1.874 64.268 62.300 0.156 0.000 1.027 97 V CB -0.573 31.356 31.823 0.176 0.000 0.646 97 V HN 0.368 nan 8.190 nan 0.000 0.447 98 E N -0.287 119.902 120.200 -0.019 0.000 2.110 98 E HA -0.173 4.189 4.350 0.020 0.000 0.193 98 E C 1.919 178.450 176.600 -0.115 0.000 0.988 98 E CA 0.964 57.315 56.400 -0.083 0.000 0.804 98 E CB -0.560 29.120 29.700 -0.033 0.000 0.745 98 E HN 0.470 nan 8.360 nan 0.000 0.458 99 L N -0.074 121.120 121.223 -0.047 0.000 2.017 99 L HA -0.145 4.207 4.340 0.020 0.000 0.208 99 L C 2.012 178.864 176.870 -0.029 0.000 1.073 99 L CA 1.597 56.427 54.840 -0.016 0.000 0.745 99 L CB -0.339 41.743 42.059 0.038 0.000 0.894 99 L HN 0.108 nan 8.230 nan 0.000 0.432 100 M N -0.945 118.635 119.600 -0.033 0.000 2.175 100 M HA -0.152 4.340 4.480 0.020 0.000 0.264 100 M C 2.427 178.389 176.300 -0.563 0.000 1.063 100 M CA 1.378 56.668 55.300 -0.017 0.000 1.119 100 M CB -1.265 31.487 32.600 0.253 0.000 1.377 100 M HN 0.326 nan 8.290 nan 0.000 0.415 101 R N 0.650 120.567 120.500 -0.973 0.000 2.070 101 R HA -0.173 4.179 4.340 0.020 0.000 0.233 101 R C 1.643 177.628 176.300 -0.524 0.000 1.137 101 R CA 1.884 57.272 56.100 -1.186 0.000 0.945 101 R CB -0.072 29.687 30.300 -0.902 0.000 0.845 101 R HN 0.280 nan 8.270 nan 0.000 0.430 102 D N -0.051 120.166 120.400 -0.305 0.000 2.092 102 D HA -0.157 4.495 4.640 0.020 0.000 0.193 102 D C 1.971 178.200 176.300 -0.117 0.000 0.994 102 D CA 1.274 55.177 54.000 -0.163 0.000 0.828 102 D CB -0.451 40.291 40.800 -0.097 0.000 0.963 102 D HN 0.083 nan 8.370 nan 0.000 0.450 103 V N 1.485 121.362 119.914 -0.061 0.000 2.392 103 V HA -0.241 3.891 4.120 0.020 0.000 0.249 103 V C 2.554 178.694 176.094 0.076 0.000 1.059 103 V CA 2.072 64.417 62.300 0.076 0.000 1.051 103 V CB -0.687 31.280 31.823 0.240 0.000 0.658 103 V HN 0.293 nan 8.190 nan 0.000 0.455 104 S N -0.588 114.973 115.700 -0.232 0.000 2.474 104 S HA -0.150 4.332 4.470 0.020 0.000 0.235 104 S C 1.750 176.258 174.600 -0.154 0.000 0.997 104 S CA 1.093 59.035 58.200 -0.431 0.000 0.949 104 S CB -0.310 62.342 63.200 -0.913 0.000 0.766 104 S HN 0.643 nan 8.310 nan 0.000 0.517 105 K N 0.853 121.177 120.400 -0.126 0.000 2.367 105 K HA 0.223 4.555 4.320 0.020 0.000 0.194 105 K C 0.304 176.865 176.600 -0.066 0.000 1.027 105 K CA -0.022 56.215 56.287 -0.083 0.000 1.075 105 K CB 0.274 32.715 32.500 -0.099 0.000 0.845 105 K HN 0.560 nan 8.250 nan 0.000 0.529 106 E N 1.386 121.534 120.200 -0.085 0.000 2.425 106 E HA -0.066 4.296 4.350 0.020 0.000 0.258 106 E C -0.550 175.918 176.600 -0.219 0.000 1.151 106 E CA 0.048 56.334 56.400 -0.190 0.000 0.958 106 E CB 0.456 29.964 29.700 -0.320 0.000 0.968 106 E HN 0.007 nan 8.360 nan 0.000 0.451 107 D N 0.396 120.662 120.400 -0.222 0.000 2.380 107 D HA 0.027 4.679 4.640 0.020 0.000 0.230 107 D C -0.024 176.148 176.300 -0.213 0.000 1.154 107 D CA -0.122 53.794 54.000 -0.140 0.000 0.859 107 D CB 0.390 41.143 40.800 -0.079 0.000 1.045 107 D HN 0.383 nan 8.370 nan 0.000 0.495 108 H N 2.604 121.646 119.070 -0.047 0.000 2.517 108 H HA 0.101 4.667 4.556 0.017 0.000 0.282 108 H C 1.410 176.673 175.328 -0.109 0.000 1.023 108 H CA -0.080 55.929 56.048 -0.065 0.000 1.169 108 H CB 0.598 30.318 29.762 -0.070 0.000 1.454 108 H HN 0.364 nan 8.280 nan 0.000 0.556 109 S N 0.811 116.512 115.700 0.002 0.000 2.407 109 S HA -0.138 4.344 4.470 0.020 0.000 0.235 109 S C 1.800 176.369 174.600 -0.051 0.000 1.036 109 S CA 1.348 59.532 58.200 -0.026 0.000 1.013 109 S CB 0.047 63.255 63.200 0.014 0.000 0.820 109 S HN 0.503 nan 8.310 nan 0.000 0.476 110 K N 0.217 120.605 120.400 -0.020 0.000 2.374 110 K HA 0.171 4.503 4.320 0.020 0.000 0.196 110 K C 0.044 176.640 176.600 -0.006 0.000 1.023 110 K CA 0.077 56.393 56.287 0.047 0.000 1.103 110 K CB 0.420 32.952 32.500 0.053 0.000 0.848 110 K HN 0.178 nan 8.250 nan 0.000 0.528 111 R N 0.002 120.421 120.500 -0.135 0.000 2.460 111 R HA 0.226 4.578 4.340 0.020 0.000 0.303 111 R C 0.696 176.785 176.300 -0.351 0.000 0.968 111 R CA -0.277 55.748 56.100 -0.125 0.000 0.889 111 R CB 1.552 31.863 30.300 0.018 0.000 1.123 111 R HN -0.112 nan 8.270 nan 0.000 0.455 112 S N 0.374 115.960 115.700 -0.191 0.000 2.387 112 S HA -0.070 4.412 4.470 0.020 0.000 0.226 112 S C 0.631 175.136 174.600 -0.158 0.000 1.026 112 S CA 1.179 59.300 58.200 -0.132 0.000 0.972 112 S CB 0.073 63.318 63.200 0.074 0.000 0.814 112 S HN 0.794 nan 8.310 nan 0.000 0.477 113 S N -0.561 115.079 115.700 -0.101 0.000 2.688 113 S HA 0.741 5.223 4.470 0.020 0.000 0.275 113 S C -1.468 173.161 174.600 0.049 0.000 1.175 113 S CA -0.931 57.228 58.200 -0.069 0.000 0.818 113 S CB 1.560 64.749 63.200 -0.018 0.000 1.157 113 S HN 0.165 nan 8.310 nan 0.000 0.482 114 F N 0.603 120.416 119.950 -0.228 0.000 2.569 114 F HA 0.754 5.294 4.527 0.021 0.000 0.312 114 F C -1.784 173.737 175.800 -0.466 0.000 1.109 114 F CA -0.652 57.155 58.000 -0.321 0.000 0.919 114 F CB 1.866 40.555 39.000 -0.518 0.000 1.211 114 F HN 0.576 nan 8.300 nan 0.000 0.446 115 V N 5.238 124.293 119.914 -1.432 0.000 2.531 115 V HA 0.470 4.602 4.120 0.020 0.000 0.301 115 V C -0.977 174.070 176.094 -1.745 0.000 1.034 115 V CA -0.883 60.547 62.300 -1.450 0.000 0.865 115 V CB 1.498 32.554 31.823 -1.279 0.000 0.995 115 V HN 1.012 nan 8.190 nan 0.000 0.424 116 C N 6.133 124.552 119.300 -1.468 0.000 2.396 116 C HA 0.859 5.331 4.460 0.020 0.000 0.321 116 C C -0.567 174.118 174.990 -0.508 0.000 1.233 116 C CA -0.186 58.303 59.018 -0.881 0.000 1.440 116 C CB 0.712 28.091 27.740 -0.601 0.000 2.110 116 C HN 0.724 nan 8.230 nan 0.000 0.473 117 V N 7.337 127.042 119.914 -0.348 0.000 2.448 117 V HA 0.495 4.627 4.120 0.020 0.000 0.295 117 V C -0.268 175.793 176.094 -0.055 0.000 1.025 117 V CA -0.371 61.817 62.300 -0.188 0.000 0.859 117 V CB 1.449 33.134 31.823 -0.230 0.000 0.988 117 V HN 0.795 nan 8.190 nan 0.000 0.431 118 L N 6.065 127.307 121.223 0.031 0.000 2.305 118 L HA 0.606 4.958 4.340 0.020 0.000 0.284 118 L C -0.738 176.179 176.870 0.079 0.000 1.013 118 L CA -0.393 54.490 54.840 0.072 0.000 0.819 118 L CB 1.494 43.625 42.059 0.120 0.000 1.227 118 L HN 0.445 nan 8.230 nan 0.000 0.417 119 L N 3.334 124.597 121.223 0.067 0.000 2.353 119 L HA 0.634 4.986 4.340 0.020 0.000 0.270 119 L C -0.150 176.767 176.870 0.079 0.000 1.003 119 L CA 0.036 54.915 54.840 0.065 0.000 0.862 119 L CB 1.440 43.525 42.059 0.042 0.000 1.221 119 L HN 0.662 nan 8.230 nan 0.000 0.430 120 S N 0.039 115.793 115.700 0.090 0.000 2.683 120 S HA 0.452 4.934 4.470 0.020 0.000 0.269 120 S C -1.076 173.565 174.600 0.068 0.000 1.165 120 S CA -0.730 57.555 58.200 0.141 0.000 0.840 120 S CB 1.147 64.504 63.200 0.263 0.000 1.169 120 S HN 0.562 nan 8.310 nan 0.000 0.490 121 H N 0.185 119.377 119.070 0.202 0.000 2.679 121 H HA 0.545 5.113 4.556 0.020 0.000 0.369 121 H C 0.661 176.171 175.328 0.303 0.000 1.178 121 H CA 0.759 56.849 56.048 0.070 0.000 1.419 121 H CB 0.677 30.281 29.762 -0.264 0.000 1.458 121 H HN 0.815 nan 8.280 nan 0.000 0.605 122 G N 0.107 109.142 108.800 0.391 0.000 2.687 122 G HA2 0.488 4.460 3.960 0.020 0.000 0.291 122 G HA3 0.488 4.460 3.960 0.020 0.000 0.291 122 G C -1.191 173.880 174.900 0.284 0.000 1.420 122 G CA -0.600 44.709 45.100 0.348 0.000 0.796 122 G HN 0.523 nan 8.290 nan 0.000 0.485 123 E N -0.987 119.306 120.200 0.156 0.000 2.433 123 E HA 0.351 4.713 4.350 0.020 0.000 0.278 123 E C -1.267 175.336 176.600 0.005 0.000 0.976 123 E CA -0.909 55.542 56.400 0.084 0.000 0.793 123 E CB 2.565 32.322 29.700 0.095 0.000 1.311 123 E HN 0.429 nan 8.360 nan 0.000 0.460 124 E N 0.132 120.315 120.200 -0.029 0.000 2.694 124 E HA 0.048 4.410 4.350 0.020 0.000 0.250 124 E C 0.745 177.303 176.600 -0.070 0.000 0.963 124 E CA 1.816 58.173 56.400 -0.071 0.000 0.949 124 E CB -0.035 29.615 29.700 -0.083 0.000 0.911 124 E HN 0.710 nan 8.360 nan 0.000 0.500 125 G N 3.400 112.155 108.800 -0.075 0.000 2.196 125 G HA2 -0.303 3.669 3.960 0.020 0.000 0.268 125 G HA3 -0.303 3.669 3.960 0.020 0.000 0.268 125 G C 0.271 175.144 174.900 -0.044 0.000 0.975 125 G CA 0.740 45.806 45.100 -0.057 0.000 0.648 125 G HN 0.886 nan 8.290 nan 0.000 0.538 126 I N -1.198 119.344 120.570 -0.047 0.000 2.769 126 I HA 0.859 5.041 4.170 0.020 0.000 0.298 126 I C -0.271 175.804 176.117 -0.070 0.000 1.128 126 I CA -2.131 59.109 61.300 -0.100 0.000 1.031 126 I CB 1.912 39.782 38.000 -0.216 0.000 1.235 126 I HN 0.437 nan 8.210 nan 0.000 0.423 127 I N 1.347 121.866 120.570 -0.085 0.000 2.693 127 I HA 0.636 4.818 4.170 0.020 0.000 0.303 127 I C -1.503 174.557 176.117 -0.095 0.000 1.025 127 I CA -0.549 60.754 61.300 0.005 0.000 1.086 127 I CB 1.781 39.839 38.000 0.097 0.000 1.268 127 I HN 0.511 nan 8.210 nan 0.000 0.440 128 F N 2.994 123.043 119.950 0.164 0.000 2.405 128 F HA 0.656 5.195 4.527 0.020 0.000 0.355 128 F C 1.201 177.154 175.800 0.253 0.000 1.121 128 F CA -0.087 58.044 58.000 0.219 0.000 1.112 128 F CB 1.541 40.708 39.000 0.278 0.000 1.126 128 F HN 0.743 nan 8.300 nan 0.000 0.481 129 G N 0.933 109.914 108.800 0.303 0.000 2.684 129 G HA2 0.222 4.194 3.960 0.020 0.000 0.255 129 G HA3 0.222 4.194 3.960 0.020 0.000 0.255 129 G C 1.001 176.056 174.900 0.259 0.000 1.219 129 G CA 0.026 45.242 45.100 0.193 0.000 0.901 129 G HN 0.730 nan 8.290 nan 0.000 0.548 130 T N -1.820 112.723 114.554 -0.019 0.000 2.929 130 T HA -0.166 4.196 4.350 0.020 0.000 0.271 130 T C 1.367 176.061 174.700 -0.010 0.000 1.085 130 T CA 1.533 63.558 62.100 -0.125 0.000 1.125 130 T CB -0.137 68.601 68.868 -0.217 0.000 0.874 130 T HN 0.627 nan 8.240 nan 0.000 0.494 131 N N 0.865 119.483 118.700 -0.135 0.000 2.197 131 N HA 0.386 5.138 4.740 0.020 0.000 0.228 131 N C 0.460 176.000 175.510 0.050 0.000 1.212 131 N CA 0.154 53.084 53.050 -0.201 0.000 0.883 131 N CB 0.877 39.052 38.487 -0.520 0.000 1.107 131 N HN 0.646 nan 8.380 nan 0.000 0.519 132 G N 0.476 109.400 108.800 0.208 0.000 2.339 132 G HA2 0.200 4.172 3.960 0.020 0.000 0.302 132 G HA3 0.200 4.172 3.960 0.020 0.000 0.302 132 G C -3.558 171.453 174.900 0.185 0.000 1.425 132 G CA -0.898 44.358 45.100 0.260 0.000 0.899 132 G HN -0.009 nan 8.290 nan 0.000 0.619 133 P HA 0.509 nan 4.420 nan 0.000 0.274 133 P C -0.532 176.633 177.300 -0.225 0.000 1.237 133 P CA -0.244 62.554 63.100 -0.503 0.000 0.793 133 P CB 1.657 33.031 31.700 -0.545 0.000 0.977 134 V N 1.699 121.475 119.914 -0.231 0.000 2.686 134 V HA 0.188 4.320 4.120 0.020 0.000 0.306 134 V C -0.271 175.754 176.094 -0.114 0.000 1.065 134 V CA -0.732 61.506 62.300 -0.104 0.000 0.894 134 V CB 1.769 33.581 31.823 -0.018 0.000 1.004 134 V HN 0.420 nan 8.190 nan 0.000 0.424 135 D N 3.215 123.561 120.400 -0.090 0.000 2.450 135 D HA 0.180 4.832 4.640 0.020 0.000 0.247 135 D C 1.210 177.480 176.300 -0.051 0.000 1.162 135 D CA 0.182 54.133 54.000 -0.082 0.000 0.879 135 D CB 1.538 42.288 40.800 -0.082 0.000 1.163 135 D HN 0.391 nan 8.370 nan 0.000 0.472 136 L N 2.533 123.733 121.223 -0.038 0.000 2.081 136 L HA -0.262 4.090 4.340 0.020 0.000 0.212 136 L C 2.261 179.099 176.870 -0.054 0.000 1.080 136 L CA 1.317 56.149 54.840 -0.012 0.000 0.754 136 L CB -0.232 41.840 42.059 0.022 0.000 0.893 136 L HN 0.295 nan 8.230 nan 0.000 0.433 137 K N 0.631 120.978 120.400 -0.088 0.000 2.103 137 K HA -0.249 4.083 4.320 0.020 0.000 0.207 137 K C 2.015 178.532 176.600 -0.138 0.000 1.048 137 K CA 1.547 57.758 56.287 -0.127 0.000 0.930 137 K CB -0.105 32.316 32.500 -0.133 0.000 0.716 137 K HN 0.040 nan 8.250 nan 0.000 0.444 138 K N 1.000 121.327 120.400 -0.121 0.000 2.032 138 K HA -0.119 4.213 4.320 0.020 0.000 0.209 138 K C 1.861 178.348 176.600 -0.189 0.000 1.048 138 K CA 1.955 58.136 56.287 -0.176 0.000 0.927 138 K CB -0.363 32.075 32.500 -0.104 0.000 0.712 138 K HN 0.417 nan 8.250 nan 0.000 0.441 139 I N -1.353 119.241 120.570 0.040 0.000 2.617 139 I HA -0.060 4.122 4.170 0.020 0.000 0.256 139 I C 1.820 178.178 176.117 0.402 0.000 1.167 139 I CA 1.489 62.983 61.300 0.323 0.000 1.469 139 I CB -0.846 37.372 38.000 0.364 0.000 1.098 139 I HN 0.228 nan 8.210 nan 0.000 0.436 140 T N -1.851 112.767 114.554 0.107 0.000 3.054 140 T HA 0.064 4.426 4.350 0.020 0.000 0.259 140 T C 1.623 176.438 174.700 0.192 0.000 1.092 140 T CA 0.543 62.704 62.100 0.102 0.000 1.121 140 T CB -0.491 68.139 68.868 -0.396 0.000 0.912 140 T HN 0.240 nan 8.240 nan 0.000 0.489 141 N N 1.289 119.961 118.700 -0.047 0.000 2.192 141 N HA -0.032 4.720 4.740 0.020 0.000 0.188 141 N C 1.182 176.643 175.510 -0.082 0.000 1.013 141 N CA 0.885 53.864 53.050 -0.118 0.000 0.863 141 N CB -0.713 37.618 38.487 -0.261 0.000 0.990 141 N HN 0.408 nan 8.380 nan 0.000 0.430 142 F N -0.363 119.567 119.950 -0.033 0.000 2.250 142 F HA -0.107 4.431 4.527 0.019 0.000 0.301 142 F C 1.420 176.959 175.800 -0.435 0.000 1.077 142 F CA 0.871 58.689 58.000 -0.303 0.000 1.348 142 F CB -0.496 38.183 39.000 -0.536 0.000 1.040 142 F HN 0.015 nan 8.300 nan 0.000 0.509 143 F N -1.177 118.950 119.950 0.294 0.000 2.678 143 F HA 0.232 4.769 4.527 0.017 0.000 0.305 143 F C 1.097 177.086 175.800 0.315 0.000 1.090 143 F CA -0.578 57.550 58.000 0.214 0.000 1.272 143 F CB -0.381 38.737 39.000 0.197 0.000 1.060 143 F HN -0.425 nan 8.300 nan 0.000 0.576 144 R N 0.677 121.479 120.500 0.503 0.000 2.566 144 R HA -0.041 4.311 4.340 0.020 0.000 0.273 144 R C 1.782 178.239 176.300 0.261 0.000 0.981 144 R CA 0.554 56.909 56.100 0.425 0.000 1.091 144 R CB 0.150 30.558 30.300 0.179 0.000 0.924 144 R HN 0.402 nan 8.270 nan 0.000 0.411 145 G N 2.517 111.471 108.800 0.256 0.000 2.550 145 G HA2 -0.350 3.622 3.960 0.020 0.000 0.222 145 G HA3 -0.350 3.622 3.960 0.020 0.000 0.222 145 G C 0.822 175.778 174.900 0.093 0.000 1.113 145 G CA 1.448 46.634 45.100 0.143 0.000 0.748 145 G HN 0.836 nan 8.290 nan 0.000 0.585 146 D N -0.749 119.703 120.400 0.087 0.000 2.354 146 D HA 0.043 4.695 4.640 0.020 0.000 0.209 146 D C 2.172 178.497 176.300 0.041 0.000 1.015 146 D CA 0.082 54.115 54.000 0.054 0.000 0.867 146 D CB -0.257 40.570 40.800 0.044 0.000 0.933 146 D HN 0.348 nan 8.370 nan 0.000 0.520 147 R N -0.817 119.712 120.500 0.049 0.000 2.307 147 R HA 0.232 4.584 4.340 0.020 0.000 0.200 147 R C 0.009 176.316 176.300 0.011 0.000 0.893 147 R CA 0.074 56.191 56.100 0.028 0.000 1.042 147 R CB 0.787 31.102 30.300 0.026 0.000 1.059 147 R HN 0.113 nan 8.270 nan 0.000 0.530 148 C N 0.897 120.208 119.300 0.020 0.000 2.978 148 C HA 0.397 4.869 4.460 0.020 0.000 0.274 148 C C 1.191 176.192 174.990 0.017 0.000 1.087 148 C CA -0.859 58.159 59.018 -0.000 0.000 1.453 148 C CB 0.204 27.923 27.740 -0.036 0.000 1.838 148 C HN 0.373 nan 8.230 nan 0.000 0.470 149 R N 1.726 122.239 120.500 0.022 0.000 2.115 149 R HA -0.062 4.290 4.340 0.020 0.000 0.230 149 R C 2.355 178.667 176.300 0.020 0.000 1.111 149 R CA 2.009 58.123 56.100 0.024 0.000 0.976 149 R CB 0.184 30.499 30.300 0.024 0.000 0.870 149 R HN 0.826 nan 8.270 nan 0.000 0.445 150 S N -0.682 115.035 115.700 0.028 0.000 2.595 150 S HA -0.024 4.458 4.470 0.020 0.000 0.235 150 S C 1.355 175.949 174.600 -0.012 0.000 0.974 150 S CA 0.628 58.845 58.200 0.028 0.000 0.942 150 S CB -0.015 63.225 63.200 0.067 0.000 0.766 150 S HN 0.303 nan 8.310 nan 0.000 0.536 151 L N 0.830 122.025 121.223 -0.045 0.000 2.858 151 L HA 0.220 4.572 4.340 0.020 0.000 0.251 151 L C 0.134 176.954 176.870 -0.083 0.000 1.149 151 L CA -0.209 54.560 54.840 -0.117 0.000 0.955 151 L CB 0.081 42.012 42.059 -0.213 0.000 1.289 151 L HN 0.140 nan 8.230 nan 0.000 0.542 152 T N 0.909 115.448 114.554 -0.025 0.000 2.866 152 T HA 0.192 4.554 4.350 0.020 0.000 0.293 152 T C 1.246 175.959 174.700 0.021 0.000 1.005 152 T CA 1.178 63.284 62.100 0.010 0.000 1.162 152 T CB 0.618 69.507 68.868 0.034 0.000 0.968 152 T HN 0.593 nan 8.240 nan 0.000 0.530 153 G N 2.971 111.798 108.800 0.045 0.000 2.159 153 G HA2 -0.249 3.723 3.960 0.020 0.000 0.256 153 G HA3 -0.249 3.723 3.960 0.020 0.000 0.256 153 G C -0.019 174.949 174.900 0.113 0.000 0.977 153 G CA 0.191 45.355 45.100 0.107 0.000 0.652 153 G HN 0.681 nan 8.290 nan 0.000 0.531 154 K N 0.838 121.209 120.400 -0.048 0.000 2.203 154 K HA 0.563 4.895 4.320 0.020 0.000 0.251 154 K C -2.753 173.610 176.600 -0.395 0.000 0.944 154 K CA -2.326 53.837 56.287 -0.207 0.000 0.829 154 K CB 2.252 34.628 32.500 -0.207 0.000 1.125 154 K HN -0.064 nan 8.250 nan 0.000 0.430 155 P HA 0.092 nan 4.420 nan 0.000 0.271 155 P C -1.196 175.861 177.300 -0.405 0.000 1.226 155 P CA -0.293 62.423 63.100 -0.639 0.000 0.765 155 P CB 0.491 31.716 31.700 -0.793 0.000 0.835 156 K N 3.291 123.450 120.400 -0.402 0.000 2.449 156 K HA 0.437 4.769 4.320 0.020 0.000 0.257 156 K C -0.682 175.716 176.600 -0.337 0.000 0.989 156 K CA -0.148 55.897 56.287 -0.403 0.000 0.916 156 K CB 0.585 32.675 32.500 -0.683 0.000 1.136 156 K HN 0.382 nan 8.250 nan 0.000 0.439 157 L N 4.197 125.131 121.223 -0.482 0.000 2.296 157 L HA 0.556 4.908 4.340 0.020 0.000 0.286 157 L C -0.775 175.695 176.870 -0.667 0.000 1.023 157 L CA -0.789 53.824 54.840 -0.379 0.000 0.812 157 L CB 0.643 42.550 42.059 -0.253 0.000 1.223 157 L HN 0.408 nan 8.230 nan 0.000 0.421 158 F N 3.803 123.597 119.950 -0.259 0.000 2.403 158 F HA 0.508 5.047 4.527 0.019 0.000 0.355 158 F C 0.102 175.824 175.800 -0.131 0.000 1.119 158 F CA -0.379 57.491 58.000 -0.216 0.000 1.007 158 F CB 1.522 40.407 39.000 -0.192 0.000 1.194 158 F HN 0.264 nan 8.300 nan 0.000 0.443 159 I N 5.223 125.801 120.570 0.014 0.000 2.321 159 I HA 0.373 4.555 4.170 0.020 0.000 0.291 159 I C -0.493 175.697 176.117 0.121 0.000 0.998 159 I CA -0.289 61.078 61.300 0.113 0.000 1.227 159 I CB 1.158 39.222 38.000 0.107 0.000 1.368 159 I HN 0.442 nan 8.210 nan 0.000 0.466 160 I N 6.291 126.929 120.570 0.113 0.000 2.464 160 I HA 0.177 4.359 4.170 0.020 0.000 0.277 160 I C -0.358 175.828 176.117 0.116 0.000 1.040 160 I CA -0.618 60.738 61.300 0.093 0.000 1.153 160 I CB 1.298 39.315 38.000 0.027 0.000 1.274 160 I HN 0.491 nan 8.210 nan 0.000 0.469 161 Q N 6.312 126.207 119.800 0.158 0.000 2.441 161 Q HA 0.736 5.088 4.340 0.020 0.000 0.234 161 Q C -0.881 175.158 176.000 0.066 0.000 1.078 161 Q CA -0.111 55.772 55.803 0.133 0.000 0.907 161 Q CB 0.809 29.656 28.738 0.182 0.000 1.269 161 Q HN 0.766 nan 8.270 nan 0.000 0.502 165 G N -0.164 108.626 108.800 -0.016 0.000 2.359 165 G HA2 -0.125 3.847 3.960 0.020 0.000 0.303 165 G HA3 -0.125 3.847 3.960 0.020 0.000 0.303 165 G C 0.163 175.060 174.900 -0.005 0.000 1.293 165 G CA -0.125 44.953 45.100 -0.036 0.000 0.964 165 G HN 0.002 nan 8.290 nan 0.000 0.531 166 T N -2.063 112.467 114.554 -0.040 0.000 3.044 166 T HA 0.393 4.755 4.350 0.020 0.000 0.260 166 T C 0.458 175.135 174.700 -0.039 0.000 1.019 166 T CA 0.438 62.526 62.100 -0.021 0.000 0.921 166 T CB 0.384 69.221 68.868 -0.052 0.000 1.053 166 T HN 0.496 nan 8.240 nan 0.000 0.533 167 E N 1.476 121.603 120.200 -0.122 0.000 2.383 167 E HA 0.346 4.708 4.350 0.020 0.000 0.264 167 E C -0.522 176.131 176.600 0.089 0.000 1.050 167 E CA -0.064 56.225 56.400 -0.184 0.000 0.896 167 E CB 1.099 30.407 29.700 -0.652 0.000 0.982 167 E HN 0.457 nan 8.360 nan 0.000 0.424 168 L N 1.994 123.334 121.223 0.195 0.000 2.334 168 L HA 0.289 4.641 4.340 0.020 0.000 0.276 168 L C 0.121 177.268 176.870 0.462 0.000 1.014 168 L CA -0.855 54.219 54.840 0.389 0.000 0.815 168 L CB 1.548 43.789 42.059 0.304 0.000 1.268 168 L HN 0.357 nan 8.230 nan 0.000 0.428 169 D N 1.146 121.829 120.400 0.470 0.000 2.359 169 D HA 0.154 4.806 4.640 0.020 0.000 0.230 169 D C 0.548 176.976 176.300 0.213 0.000 1.118 169 D CA -0.402 53.779 54.000 0.302 0.000 0.844 169 D CB 1.680 42.537 40.800 0.096 0.000 1.059 169 D HN 0.548 nan 8.370 nan 0.000 0.493 170 C N 3.210 122.608 119.300 0.163 0.000 2.432 170 C HA 0.292 4.764 4.460 0.020 0.000 0.280 170 C C 1.498 176.531 174.990 0.071 0.000 1.353 170 C CA 0.697 59.779 59.018 0.107 0.000 1.766 170 C CB -1.427 26.363 27.740 0.084 0.000 1.924 170 C HN 0.897 nan 8.230 nan 0.000 0.509 171 G N 0.123 108.964 108.800 0.067 0.000 2.760 171 G HA2 -0.029 3.943 3.960 0.020 0.000 0.246 171 G HA3 -0.029 3.943 3.960 0.020 0.000 0.246 171 G C -1.077 173.842 174.900 0.031 0.000 1.359 171 G CA -0.011 45.114 45.100 0.041 0.000 0.861 171 G HN 0.686 nan 8.290 nan 0.000 0.541 172 I N -0.517 120.065 120.570 0.020 0.000 2.842 172 I HA 0.592 4.774 4.170 0.020 0.000 0.297 172 I C 0.047 176.169 176.117 0.008 0.000 1.380 172 I CA -0.430 60.880 61.300 0.016 0.000 1.018 172 I CB 1.902 39.912 38.000 0.017 0.000 1.311 172 I HN 1.204 nan 8.210 nan 0.000 0.439 173 E N 5.661 125.865 120.200 0.007 0.000 2.415 173 E HA 0.490 4.852 4.350 0.020 0.000 0.262 173 E C -0.359 176.242 176.600 0.001 0.000 1.038 173 E CA 0.187 56.589 56.400 0.003 0.000 0.921 173 E CB 0.424 30.127 29.700 0.005 0.000 0.950 173 E HN 0.804 nan 8.360 nan 0.000 0.438 187 I N 0.042 120.643 120.570 0.051 0.000 2.846 187 I HA 0.709 4.891 4.170 0.020 0.000 0.307 187 I C -2.357 173.802 176.117 0.070 0.000 1.053 187 I CA -2.486 58.852 61.300 0.063 0.000 1.050 187 I CB 1.490 39.535 38.000 0.075 0.000 1.239 187 I HN 0.348 nan 8.210 nan 0.000 0.439 188 P HA 0.102 nan 4.420 nan 0.000 0.271 188 P C 0.960 178.328 177.300 0.113 0.000 1.216 188 P CA -0.602 62.549 63.100 0.084 0.000 0.776 188 P CB 1.112 32.864 31.700 0.087 0.000 0.881 189 V N -1.143 118.833 119.914 0.104 0.000 2.626 189 V HA -0.128 4.004 4.120 0.020 0.000 0.252 189 V C 1.087 177.312 176.094 0.219 0.000 1.067 189 V CA 1.705 64.089 62.300 0.139 0.000 1.081 189 V CB -0.734 31.146 31.823 0.096 0.000 0.686 189 V HN 0.400 nan 8.190 nan 0.000 0.468 190 D N 0.994 121.493 120.400 0.164 0.000 2.328 190 D HA 0.360 5.012 4.640 0.020 0.000 0.226 190 D C 0.945 177.448 176.300 0.338 0.000 1.066 190 D CA 0.782 54.879 54.000 0.162 0.000 0.861 190 D CB 0.642 41.455 40.800 0.022 0.000 0.912 190 D HN 0.685 nan 8.370 nan 0.000 0.521 191 A N 0.486 123.501 122.820 0.326 0.000 2.287 191 A HA 0.280 4.612 4.320 0.020 0.000 0.273 191 A C 0.600 178.381 177.584 0.327 0.000 1.091 191 A CA -0.208 52.009 52.037 0.300 0.000 0.817 191 A CB 0.581 19.698 19.000 0.194 0.000 1.069 191 A HN 0.201 nan 8.150 nan 0.000 0.492 192 D N -1.745 118.810 120.400 0.259 0.000 3.041 192 D HA -0.152 4.500 4.640 0.020 0.000 0.220 192 D C -0.674 175.605 176.300 -0.035 0.000 1.157 192 D CA 1.331 55.414 54.000 0.138 0.000 0.876 192 D CB -1.749 39.081 40.800 0.051 0.000 1.107 192 D HN 0.403 nan 8.370 nan 0.000 0.422 193 F N 0.121 120.131 119.950 0.101 0.000 2.397 193 F HA 0.623 5.164 4.527 0.022 0.000 0.331 193 F C 0.684 176.498 175.800 0.022 0.000 1.090 193 F CA -0.838 57.176 58.000 0.024 0.000 1.065 193 F CB 1.479 40.503 39.000 0.040 0.000 1.184 193 F HN -0.119 nan 8.300 nan 0.000 0.499 194 L N 3.079 124.341 121.223 0.066 0.000 2.431 194 L HA 0.554 4.906 4.340 0.020 0.000 0.266 194 L C -1.939 174.898 176.870 -0.055 0.000 0.978 194 L CA -0.542 54.367 54.840 0.116 0.000 0.822 194 L CB 1.451 43.617 42.059 0.178 0.000 1.310 194 L HN 0.473 nan 8.230 nan 0.000 0.409 195 Y N 3.942 124.334 120.300 0.152 0.000 2.338 195 Y HA 0.677 5.239 4.550 0.021 0.000 0.328 195 Y C 0.241 176.091 175.900 -0.083 0.000 0.965 195 Y CA -0.916 57.164 58.100 -0.034 0.000 1.208 195 Y CB 1.795 40.123 38.460 -0.221 0.000 1.132 195 Y HN 0.615 nan 8.280 nan 0.000 0.469 196 A N 4.233 127.093 122.820 0.067 0.000 2.366 196 A HA 0.575 4.907 4.320 0.020 0.000 0.322 196 A C -1.356 176.220 177.584 -0.012 0.000 1.397 196 A CA -0.463 51.658 52.037 0.139 0.000 0.984 196 A CB -0.483 18.705 19.000 0.314 0.000 1.149 196 A HN 0.677 nan 8.150 nan 0.000 0.540 197 Y N 1.411 121.675 120.300 -0.061 0.000 2.310 197 Y HA 0.249 4.812 4.550 0.021 0.000 0.326 197 Y C 1.873 177.296 175.900 -0.795 0.000 1.151 197 Y CA 0.425 58.368 58.100 -0.261 0.000 1.195 197 Y CB 1.740 40.120 38.460 -0.133 0.000 1.210 197 Y HN 0.802 nan 8.280 nan 0.000 0.483 198 S N -0.010 115.208 115.700 -0.804 0.000 2.423 198 S HA -0.042 4.440 4.470 0.020 0.000 0.231 198 S C 0.571 174.920 174.600 -0.417 0.000 1.014 198 S CA 1.147 58.703 58.200 -1.074 0.000 0.965 198 S CB -0.565 62.361 63.200 -0.458 0.000 0.785 198 S HN 0.766 nan 8.310 nan 0.000 0.495 199 T N -1.605 112.822 114.554 -0.211 0.000 2.841 199 T HA 0.810 5.172 4.350 0.020 0.000 0.296 199 T C -0.394 174.254 174.700 -0.086 0.000 1.166 199 T CA -0.566 61.471 62.100 -0.105 0.000 1.007 199 T CB 1.312 70.153 68.868 -0.044 0.000 1.253 199 T HN 0.421 nan 8.240 nan 0.000 0.511 200 A N 1.289 124.075 122.820 -0.057 0.000 2.366 200 A HA 0.660 4.992 4.320 0.020 0.000 0.249 200 A C -2.500 175.120 177.584 0.060 0.000 1.084 200 A CA -1.465 50.557 52.037 -0.024 0.000 0.794 200 A CB -0.972 17.990 19.000 -0.062 0.000 1.034 200 A HN 0.668 nan 8.150 nan 0.000 0.491 201 P HA 0.211 nan 4.420 nan 0.000 0.265 201 P C 1.058 178.388 177.300 0.049 0.000 1.187 201 P CA 1.987 65.054 63.100 -0.054 0.000 0.766 201 P CB 0.535 32.185 31.700 -0.083 0.000 0.820 202 G N 0.935 109.700 108.800 -0.057 0.000 2.253 202 G HA2 -0.269 3.703 3.960 0.020 0.000 0.251 202 G HA3 -0.269 3.703 3.960 0.020 0.000 0.251 202 G C -0.270 174.475 174.900 -0.259 0.000 0.998 202 G CA -0.244 44.753 45.100 -0.172 0.000 0.621 202 G HN 0.458 nan 8.290 nan 0.000 0.524 203 Y N -0.245 120.033 120.300 -0.036 0.000 2.352 203 Y HA 0.613 5.174 4.550 0.020 0.000 0.326 203 Y C 0.695 176.582 175.900 -0.022 0.000 1.166 203 Y CA -1.161 56.939 58.100 0.001 0.000 1.182 203 Y CB 0.709 39.180 38.460 0.019 0.000 1.216 203 Y HN 0.253 nan 8.280 nan 0.000 0.474 204 Y N 1.496 121.817 120.300 0.035 0.000 2.511 204 Y HA 0.196 4.758 4.550 0.021 0.000 0.347 204 Y C 0.185 175.994 175.900 -0.151 0.000 1.257 204 Y CA 0.209 58.233 58.100 -0.127 0.000 1.469 204 Y CB 0.672 38.972 38.460 -0.267 0.000 1.353 204 Y HN 0.499 nan 8.280 nan 0.000 0.617 205 S N 5.044 119.848 115.700 -1.494 0.000 2.605 205 S HA 0.398 4.880 4.470 0.020 0.000 0.308 205 S C -1.625 172.244 174.600 -1.219 0.000 1.113 205 S CA -0.627 57.008 58.200 -0.942 0.000 1.049 205 S CB 0.065 62.971 63.200 -0.490 0.000 1.001 205 S HN 0.628 nan 8.310 nan 0.000 0.480 206 W N 3.937 124.750 121.300 -0.812 0.000 2.365 206 W HA 0.638 5.310 4.660 0.020 0.000 0.316 206 W C 0.747 176.788 176.519 -0.797 0.000 1.164 206 W CA -0.635 56.186 57.345 -0.873 0.000 1.204 206 W CB 0.915 29.312 29.460 -1.771 0.000 1.213 206 W HN 0.465 nan 8.180 nan 0.000 0.539 207 R N 2.014 122.408 120.500 -0.178 0.000 2.771 207 R HA 0.294 4.646 4.340 0.020 0.000 0.274 207 R C -0.851 175.553 176.300 0.173 0.000 0.987 207 R CA -1.131 54.958 56.100 -0.018 0.000 0.908 207 R CB 1.863 32.170 30.300 0.012 0.000 1.213 207 R HN 0.353 nan 8.270 nan 0.000 0.468 208 N N 0.293 119.158 118.700 0.275 0.000 2.446 208 N HA 0.102 4.854 4.740 0.020 0.000 0.265 208 N C -0.150 175.481 175.510 0.201 0.000 0.975 208 N CA -0.083 53.147 53.050 0.300 0.000 0.928 208 N CB 1.828 40.552 38.487 0.394 0.000 1.160 208 N HN 0.474 nan 8.380 nan 0.000 0.495 209 S N 3.111 118.911 115.700 0.166 0.000 2.402 209 S HA -0.167 4.315 4.470 0.020 0.000 0.233 209 S C 1.539 176.206 174.600 0.112 0.000 1.030 209 S CA 1.313 59.587 58.200 0.124 0.000 1.003 209 S CB 0.114 63.380 63.200 0.111 0.000 0.813 209 S HN 0.714 nan 8.310 nan 0.000 0.477 210 K N 0.504 120.976 120.400 0.121 0.000 2.141 210 K HA -0.003 4.329 4.320 0.020 0.000 0.202 210 K C 0.945 177.609 176.600 0.107 0.000 1.045 210 K CA 1.134 57.482 56.287 0.101 0.000 0.971 210 K CB 0.048 32.602 32.500 0.091 0.000 0.795 210 K HN 0.094 nan 8.250 nan 0.000 0.459 211 D N 0.128 120.612 120.400 0.141 0.000 2.323 211 D HA 0.113 4.765 4.640 0.020 0.000 0.209 211 D C 0.626 177.020 176.300 0.157 0.000 0.973 211 D CA 1.083 55.172 54.000 0.148 0.000 0.874 211 D CB 0.720 41.630 40.800 0.185 0.000 0.930 211 D HN 0.483 nan 8.370 nan 0.000 0.521 212 G N 0.633 109.531 108.800 0.164 0.000 2.570 212 G HA2 -0.076 3.896 3.960 0.020 0.000 0.686 212 G HA3 -0.076 3.896 3.960 0.020 0.000 0.686 212 G C -0.071 174.949 174.900 0.199 0.000 1.257 212 G CA -0.352 44.837 45.100 0.149 0.000 0.846 212 G HN 0.283 nan 8.290 nan 0.000 0.627 213 S N -0.044 115.746 115.700 0.150 0.000 2.566 213 S HA 0.207 4.689 4.470 0.020 0.000 0.280 213 S C 1.309 176.035 174.600 0.211 0.000 1.343 213 S CA 0.921 59.211 58.200 0.149 0.000 1.036 213 S CB 0.565 63.824 63.200 0.098 0.000 0.866 213 S HN 0.933 nan 8.310 nan 0.000 0.526 214 W N 1.401 122.613 121.300 -0.146 0.000 2.338 214 W HA -0.065 4.607 4.660 0.020 0.000 0.304 214 W C 2.094 178.399 176.519 -0.357 0.000 1.212 214 W CA 0.247 57.222 57.345 -0.616 0.000 1.264 214 W CB -1.577 27.445 29.460 -0.729 0.000 1.142 214 W HN 0.883 nan 8.180 nan 0.000 0.512 215 F N 0.329 120.285 119.950 0.009 0.000 2.084 215 F HA -0.127 4.412 4.527 0.019 0.000 0.296 215 F C 2.188 178.011 175.800 0.039 0.000 1.111 215 F CA 1.652 59.664 58.000 0.020 0.000 1.224 215 F CB -0.867 38.157 39.000 0.040 0.000 0.991 215 F HN -0.263 nan 8.300 nan 0.000 0.471 216 I N 0.208 120.728 120.570 -0.083 0.000 2.353 216 I HA -0.273 3.909 4.170 0.020 0.000 0.248 216 I C 2.579 178.633 176.117 -0.105 0.000 1.119 216 I CA 1.431 62.625 61.300 -0.177 0.000 1.417 216 I CB -0.642 37.350 38.000 -0.014 0.000 1.078 216 I HN 0.276 nan 8.210 nan 0.000 0.421 217 Q N 0.481 120.277 119.800 -0.007 0.000 2.096 217 Q HA -0.220 4.132 4.340 0.020 0.000 0.204 217 Q C 2.179 178.200 176.000 0.034 0.000 0.982 217 Q CA 2.206 58.036 55.803 0.046 0.000 0.850 217 Q CB 0.043 28.866 28.738 0.143 0.000 0.901 217 Q HN 0.439 nan 8.270 nan 0.000 0.422 218 S N 0.598 116.304 115.700 0.010 0.000 2.387 218 S HA -0.096 4.386 4.470 0.020 0.000 0.226 218 S C 1.737 176.300 174.600 -0.061 0.000 1.026 218 S CA 0.813 59.032 58.200 0.031 0.000 0.972 218 S CB -0.245 63.001 63.200 0.078 0.000 0.814 218 S HN 0.384 nan 8.310 nan 0.000 0.477 219 L N 1.708 122.795 121.223 -0.227 0.000 1.994 219 L HA -0.107 4.245 4.340 0.020 0.000 0.208 219 L C 2.265 179.061 176.870 -0.123 0.000 1.071 219 L CA 1.798 56.489 54.840 -0.248 0.000 0.745 219 L CB -0.997 40.766 42.059 -0.493 0.000 0.892 219 L HN 0.316 nan 8.230 nan 0.000 0.431 220 C N -0.291 118.939 119.300 -0.116 0.000 2.432 220 C HA -0.109 4.363 4.460 0.020 0.000 0.277 220 C C 3.015 177.957 174.990 -0.080 0.000 1.249 220 C CA 0.642 59.598 59.018 -0.103 0.000 1.725 220 C CB -1.724 25.974 27.740 -0.071 0.000 2.028 220 C HN 0.735 nan 8.230 nan 0.000 0.477 221 A N -0.375 122.420 122.820 -0.042 0.000 1.940 221 A HA -0.241 4.091 4.320 0.020 0.000 0.219 221 A C 2.054 179.622 177.584 -0.026 0.000 1.176 221 A CA 2.239 54.258 52.037 -0.030 0.000 0.631 221 A CB -0.521 18.483 19.000 0.005 0.000 0.814 221 A HN 0.539 nan 8.150 nan 0.000 0.446 222 M N -0.956 118.656 119.600 0.020 0.000 2.236 222 M HA 0.163 4.655 4.480 0.020 0.000 0.266 222 M C 1.865 178.233 176.300 0.114 0.000 1.070 222 M CA 0.986 56.355 55.300 0.116 0.000 1.137 222 M CB -0.294 32.408 32.600 0.169 0.000 1.378 222 M HN 0.379 nan 8.290 nan 0.000 0.426 223 L N -0.659 120.573 121.223 0.015 0.000 2.056 223 L HA -0.229 4.123 4.340 0.020 0.000 0.207 223 L C 2.399 179.211 176.870 -0.095 0.000 1.078 223 L CA 1.285 56.094 54.840 -0.052 0.000 0.749 223 L CB -0.617 41.292 42.059 -0.251 0.000 0.901 223 L HN 0.284 nan 8.230 nan 0.000 0.433 224 K N 0.139 120.467 120.400 -0.119 0.000 2.032 224 K HA -0.294 4.038 4.320 0.020 0.000 0.209 224 K C 2.183 178.706 176.600 -0.129 0.000 1.048 224 K CA 1.999 58.212 56.287 -0.123 0.000 0.927 224 K CB 0.005 32.438 32.500 -0.112 0.000 0.712 224 K HN 0.188 nan 8.250 nan 0.000 0.441 225 Q N -1.286 118.403 119.800 -0.185 0.000 2.187 225 Q HA -0.099 4.253 4.340 0.020 0.000 0.199 225 Q C 0.576 176.331 176.000 -0.408 0.000 0.957 225 Q CA 1.264 56.836 55.803 -0.385 0.000 0.857 225 Q CB 0.250 28.605 28.738 -0.638 0.000 0.929 225 Q HN 0.398 nan 8.270 nan 0.000 0.453 226 Y N -1.884 118.441 120.300 0.043 0.000 2.563 226 Y HA 0.487 5.049 4.550 0.020 0.000 0.250 226 Y C 1.459 177.453 175.900 0.156 0.000 1.126 226 Y CA -0.126 58.029 58.100 0.091 0.000 1.231 226 Y CB 0.235 38.758 38.460 0.105 0.000 1.288 226 Y HN 0.192 nan 8.280 nan 0.000 0.537 227 A N 0.413 123.385 122.820 0.253 0.000 2.172 227 A HA -0.148 4.184 4.320 0.020 0.000 0.216 227 A C 1.626 179.446 177.584 0.392 0.000 1.154 227 A CA 1.916 54.140 52.037 0.311 0.000 0.701 227 A CB -0.452 18.594 19.000 0.077 0.000 0.789 227 A HN 0.457 nan 8.150 nan 0.000 0.465 228 D N -1.625 118.930 120.400 0.258 0.000 2.360 228 D HA 0.064 4.716 4.640 0.020 0.000 0.210 228 D C 1.292 177.600 176.300 0.013 0.000 1.047 228 D CA 0.597 54.679 54.000 0.137 0.000 0.854 228 D CB 0.054 40.846 40.800 -0.014 0.000 0.936 228 D HN 0.416 nan 8.370 nan 0.000 0.514 229 K N -0.624 119.927 120.400 0.252 0.000 2.412 229 K HA 0.319 4.651 4.320 0.020 0.000 0.201 229 K C 0.420 177.255 176.600 0.392 0.000 1.275 229 K CA 0.076 56.503 56.287 0.234 0.000 0.910 229 K CB 1.088 33.730 32.500 0.236 0.000 1.346 229 K HN -0.005 nan 8.250 nan 0.000 0.490 230 L N 1.580 123.042 121.223 0.399 0.000 2.334 230 L HA 0.325 4.677 4.340 0.020 0.000 0.272 230 L C 0.243 177.264 176.870 0.251 0.000 1.020 230 L CA -0.928 54.106 54.840 0.324 0.000 0.812 230 L CB 1.345 43.507 42.059 0.171 0.000 1.264 230 L HN 0.095 nan 8.230 nan 0.000 0.439 231 E N 0.751 120.964 120.200 0.023 0.000 2.415 231 E HA -0.094 4.268 4.350 0.020 0.000 0.262 231 E C 0.462 176.980 176.600 -0.136 0.000 1.038 231 E CA 0.086 56.197 56.400 -0.483 0.000 0.921 231 E CB 0.656 29.929 29.700 -0.711 0.000 0.950 231 E HN 0.463 nan 8.360 nan 0.000 0.438 232 F N 4.253 124.011 119.950 -0.319 0.000 2.091 232 F HA -0.297 4.243 4.527 0.022 0.000 0.299 232 F C 2.014 177.788 175.800 -0.044 0.000 1.103 232 F CA 1.615 59.556 58.000 -0.099 0.000 1.228 232 F CB -0.197 38.720 39.000 -0.138 0.000 0.984 232 F HN 0.492 nan 8.300 nan 0.000 0.477 233 M N -0.490 119.007 119.600 -0.173 0.000 2.144 233 M HA -0.260 4.232 4.480 0.020 0.000 0.260 233 M C 2.256 178.505 176.300 -0.085 0.000 1.067 233 M CA 1.829 57.004 55.300 -0.209 0.000 1.095 233 M CB -1.959 30.524 32.600 -0.194 0.000 1.365 233 M HN 0.379 nan 8.290 nan 0.000 0.406 234 H N -0.628 118.396 119.070 -0.078 0.000 2.428 234 H HA -0.019 4.549 4.556 0.021 0.000 0.296 234 H C 2.039 177.320 175.328 -0.079 0.000 1.062 234 H CA 0.486 56.491 56.048 -0.071 0.000 1.350 234 H CB 0.274 30.001 29.762 -0.059 0.000 1.403 234 H HN 0.180 nan 8.280 nan 0.000 0.533 235 I N 1.033 121.650 120.570 0.079 0.000 2.127 235 I HA -0.259 3.923 4.170 0.020 0.000 0.241 235 I C 2.301 178.422 176.117 0.007 0.000 1.075 235 I CA 1.352 62.705 61.300 0.088 0.000 1.334 235 I CB -1.159 36.992 38.000 0.252 0.000 1.040 235 I HN 0.318 nan 8.210 nan 0.000 0.405 236 L N 0.073 121.216 121.223 -0.134 0.000 2.131 236 L HA -0.203 4.149 4.340 0.020 0.000 0.210 236 L C 2.495 179.361 176.870 -0.006 0.000 1.092 236 L CA 1.348 56.110 54.840 -0.130 0.000 0.759 236 L CB -0.841 41.033 42.059 -0.308 0.000 0.903 236 L HN 0.275 nan 8.230 nan 0.000 0.435 237 T N -1.020 113.537 114.554 0.005 0.000 2.857 237 T HA -0.086 4.276 4.350 0.020 0.000 0.266 237 T C 2.023 176.740 174.700 0.028 0.000 1.048 237 T CA 0.743 62.861 62.100 0.030 0.000 1.139 237 T CB -0.049 68.847 68.868 0.047 0.000 0.874 237 T HN 0.240 nan 8.240 nan 0.000 0.455 238 R N 0.833 121.342 120.500 0.014 0.000 2.096 238 R HA -0.009 4.343 4.340 0.020 0.000 0.235 238 R C 2.454 178.801 176.300 0.078 0.000 1.127 238 R CA 0.785 56.903 56.100 0.029 0.000 0.968 238 R CB -1.171 29.137 30.300 0.013 0.000 0.861 238 R HN 0.322 nan 8.270 nan 0.000 0.440 239 V N 2.308 122.272 119.914 0.083 0.000 2.287 239 V HA -0.267 3.865 4.120 0.020 0.000 0.248 239 V C 1.890 178.072 176.094 0.148 0.000 1.053 239 V CA 1.910 64.276 62.300 0.109 0.000 1.027 239 V CB -0.613 31.265 31.823 0.093 0.000 0.646 239 V HN 0.270 nan 8.190 nan 0.000 0.447 240 N N 0.149 118.928 118.700 0.133 0.000 2.069 240 N HA -0.204 4.548 4.740 0.020 0.000 0.191 240 N C 1.952 177.525 175.510 0.106 0.000 1.031 240 N CA 1.738 54.863 53.050 0.124 0.000 0.852 240 N CB -0.472 38.067 38.487 0.087 0.000 1.018 240 N HN 0.443 nan 8.380 nan 0.000 0.423 241 R N 1.089 121.638 120.500 0.081 0.000 2.073 241 R HA -0.057 4.295 4.340 0.020 0.000 0.234 241 R C 2.110 178.461 176.300 0.085 0.000 1.134 241 R CA 1.465 57.603 56.100 0.065 0.000 0.952 241 R CB -0.054 30.271 30.300 0.041 0.000 0.850 241 R HN 0.166 nan 8.270 nan 0.000 0.433 242 K N -0.176 120.291 120.400 0.112 0.000 2.026 242 K HA -0.104 4.228 4.320 0.020 0.000 0.208 242 K C 1.828 178.576 176.600 0.246 0.000 1.048 242 K CA 1.646 58.020 56.287 0.145 0.000 0.929 242 K CB 0.023 32.619 32.500 0.160 0.000 0.713 242 K HN 0.072 nan 8.250 nan 0.000 0.439 243 V N 1.260 121.322 119.914 0.248 0.000 2.407 243 V HA -0.223 3.909 4.120 0.020 0.000 0.248 243 V C 2.401 178.633 176.094 0.230 0.000 1.055 243 V CA 1.953 64.413 62.300 0.266 0.000 1.049 243 V CB -0.617 31.329 31.823 0.205 0.000 0.662 243 V HN 0.495 nan 8.190 nan 0.000 0.455 244 A N 0.506 123.417 122.820 0.151 0.000 1.969 244 A HA -0.162 4.170 4.320 0.020 0.000 0.218 244 A C 2.401 180.018 177.584 0.055 0.000 1.169 244 A CA 2.296 54.392 52.037 0.098 0.000 0.635 244 A CB -0.571 18.470 19.000 0.068 0.000 0.810 244 A HN 0.634 nan 8.150 nan 0.000 0.445 245 T N -3.888 110.689 114.554 0.038 0.000 3.000 245 T HA 0.175 4.537 4.350 0.020 0.000 0.248 245 T C 1.384 176.029 174.700 -0.090 0.000 1.034 245 T CA 0.798 62.886 62.100 -0.020 0.000 1.060 245 T CB 0.016 68.873 68.868 -0.018 0.000 0.983 245 T HN 0.491 nan 8.240 nan 0.000 0.482 246 E N -0.159 119.971 120.200 -0.117 0.000 2.400 246 E HA 0.275 4.637 4.350 0.020 0.000 0.195 246 E C -0.686 175.507 176.600 -0.679 0.000 1.012 246 E CA 0.093 56.273 56.400 -0.367 0.000 0.875 246 E CB 0.261 29.701 29.700 -0.433 0.000 0.859 246 E HN 0.476 nan 8.360 nan 0.000 0.498 247 F N 0.747 120.419 119.950 -0.465 0.000 2.492 247 F HA 0.417 4.957 4.527 0.020 0.000 0.327 247 F C 0.033 175.383 175.800 -0.751 0.000 1.079 247 F CA -0.785 56.672 58.000 -0.906 0.000 0.967 247 F CB 1.863 39.867 39.000 -1.660 0.000 1.169 247 F HN -0.272 nan 8.300 nan 0.000 0.472 248 E N 1.055 120.919 120.200 -0.560 0.000 2.481 248 E HA 0.272 4.634 4.350 0.020 0.000 0.301 248 E C -1.354 175.185 176.600 -0.101 0.000 0.948 248 E CA -0.562 55.698 56.400 -0.233 0.000 0.804 248 E CB 1.547 31.140 29.700 -0.178 0.000 1.265 248 E HN 0.651 nan 8.360 nan 0.000 0.406 249 S N 3.415 119.068 115.700 -0.078 0.000 2.579 249 S HA 0.383 4.865 4.470 0.020 0.000 0.275 249 S C -0.357 174.219 174.600 -0.040 0.000 1.345 249 S CA -0.461 57.610 58.200 -0.215 0.000 1.031 249 S CB 0.491 63.070 63.200 -1.034 0.000 0.892 249 S HN 0.419 nan 8.310 nan 0.000 0.529 250 F N 1.506 121.446 119.950 -0.016 0.000 2.529 250 F HA 0.653 5.191 4.527 0.020 0.000 0.320 250 F C -0.224 175.667 175.800 0.153 0.000 1.118 250 F CA -0.190 57.884 58.000 0.123 0.000 0.915 250 F CB 1.993 41.018 39.000 0.042 0.000 1.161 250 F HN 0.836 nan 8.300 nan 0.000 0.445 251 S N 4.550 119.971 115.700 -0.465 0.000 2.541 251 S HA 0.423 4.905 4.470 0.020 0.000 0.271 251 S C 0.051 174.194 174.600 -0.760 0.000 1.133 251 S CA -0.563 57.417 58.200 -0.366 0.000 0.876 251 S CB 0.791 64.083 63.200 0.153 0.000 1.105 251 S HN 0.607 nan 8.310 nan 0.000 0.470 252 F N 1.272 121.088 119.950 -0.223 0.000 2.456 252 F HA 0.186 4.725 4.527 0.020 0.000 0.298 252 F C 1.358 177.081 175.800 -0.127 0.000 1.104 252 F CA 0.367 58.254 58.000 -0.188 0.000 1.435 252 F CB 0.276 39.263 39.000 -0.021 0.000 1.078 252 F HN 0.478 nan 8.300 nan 0.000 0.546 253 D N 0.204 120.677 120.400 0.122 0.000 2.280 253 D HA 0.302 4.954 4.640 0.020 0.000 0.236 253 D C 1.030 177.334 176.300 0.007 0.000 1.082 253 D CA 0.100 54.154 54.000 0.090 0.000 0.834 253 D CB 1.855 42.778 40.800 0.205 0.000 1.100 253 D HN 0.081 nan 8.370 nan 0.000 0.486 254 A N 3.299 126.088 122.820 -0.050 0.000 1.986 254 A HA -0.205 4.127 4.320 0.020 0.000 0.220 254 A C 2.013 179.546 177.584 -0.086 0.000 1.171 254 A CA 2.023 54.036 52.037 -0.039 0.000 0.640 254 A CB -0.673 18.303 19.000 -0.041 0.000 0.811 254 A HN 0.699 nan 8.150 nan 0.000 0.451 255 T N -0.730 113.655 114.554 -0.281 0.000 2.721 255 T HA -0.179 4.183 4.350 0.020 0.000 0.268 255 T C 0.925 175.307 174.700 -0.530 0.000 1.038 255 T CA 1.834 63.599 62.100 -0.559 0.000 1.145 255 T CB -0.447 67.798 68.868 -1.039 0.000 0.858 255 T HN 0.579 nan 8.240 nan 0.000 0.459 256 F N -0.942 119.079 119.950 0.119 0.000 2.654 256 F HA 0.351 4.890 4.527 0.020 0.000 0.303 256 F C 0.650 176.585 175.800 0.226 0.000 1.099 256 F CA -0.939 57.191 58.000 0.217 0.000 1.270 256 F CB 0.084 39.211 39.000 0.212 0.000 1.024 256 F HN 0.095 nan 8.300 nan 0.000 0.548 257 H N 0.730 119.863 119.070 0.105 0.000 2.487 257 H HA 0.592 5.160 4.556 0.020 0.000 0.333 257 H C 0.728 176.060 175.328 0.008 0.000 1.114 257 H CA -0.351 55.690 56.048 -0.012 0.000 1.310 257 H CB 1.397 31.084 29.762 -0.125 0.000 1.462 257 H HN 0.198 nan 8.280 nan 0.000 0.516 258 A N 3.079 125.462 122.820 -0.727 0.000 2.860 258 A HA -0.200 4.132 4.320 0.020 0.000 0.267 258 A C 0.162 177.650 177.584 -0.160 0.000 1.421 258 A CA 0.868 52.617 52.037 -0.480 0.000 0.831 258 A CB -2.026 16.712 19.000 -0.436 0.000 1.041 258 A HN 0.542 nan 8.150 nan 0.000 0.623 259 K N 0.190 120.533 120.400 -0.094 0.000 2.126 259 K HA 0.587 4.919 4.320 0.020 0.000 0.257 259 K C 0.456 177.091 176.600 0.059 0.000 1.007 259 K CA -0.050 56.278 56.287 0.067 0.000 0.928 259 K CB 0.645 33.344 32.500 0.332 0.000 1.013 259 K HN 0.428 nan 8.250 nan 0.000 0.473 260 K N 1.097 121.609 120.400 0.186 0.000 2.378 260 K HA 0.390 4.722 4.320 0.020 0.000 0.244 260 K C -0.766 176.032 176.600 0.329 0.000 1.039 260 K CA -0.796 55.625 56.287 0.225 0.000 0.863 260 K CB 2.000 34.569 32.500 0.116 0.000 1.326 260 K HN 0.553 nan 8.250 nan 0.000 0.460 261 Q N 1.038 121.041 119.800 0.338 0.000 2.295 261 Q HA 0.417 4.769 4.340 0.020 0.000 0.268 261 Q C -1.702 174.402 176.000 0.172 0.000 1.010 261 Q CA -0.524 55.452 55.803 0.289 0.000 0.856 261 Q CB 1.853 30.881 28.738 0.484 0.000 1.349 261 Q HN 0.492 nan 8.270 nan 0.000 0.412 262 I N 5.105 125.703 120.570 0.047 0.000 2.433 262 I HA 0.540 4.722 4.170 0.020 0.000 0.292 262 I C -2.486 173.634 176.117 0.006 0.000 1.001 262 I CA -2.362 58.958 61.300 0.033 0.000 1.119 262 I CB 1.969 39.960 38.000 -0.015 0.000 1.289 262 I HN 0.621 nan 8.210 nan 0.000 0.438 263 P HA 0.163 nan 4.420 nan 0.000 0.275 263 P C -1.176 176.117 177.300 -0.012 0.000 1.266 263 P CA -0.418 62.657 63.100 -0.043 0.000 0.793 263 P CB 0.717 32.447 31.700 0.051 0.000 1.074 264 C N 2.217 121.513 119.300 -0.006 0.000 2.442 264 C HA 0.482 4.954 4.460 0.020 0.000 0.335 264 C C -0.995 174.085 174.990 0.149 0.000 1.134 264 C CA -0.717 58.336 59.018 0.059 0.000 1.344 264 C CB -1.251 26.501 27.740 0.021 0.000 1.956 264 C HN 0.272 nan 8.230 nan 0.000 0.438 265 I N 6.887 127.529 120.570 0.119 0.000 2.352 265 I HA 0.314 4.496 4.170 0.020 0.000 0.290 265 I C 0.267 176.482 176.117 0.164 0.000 1.036 265 I CA -0.386 60.991 61.300 0.129 0.000 1.336 265 I CB 0.914 38.952 38.000 0.062 0.000 1.407 265 I HN 0.389 nan 8.210 nan 0.000 0.497 266 V N 5.650 125.708 119.914 0.240 0.000 2.284 266 V HA 0.331 4.463 4.120 0.020 0.000 0.274 266 V C 0.258 176.538 176.094 0.310 0.000 1.023 266 V CA -0.401 62.059 62.300 0.267 0.000 0.808 266 V CB 1.218 33.230 31.823 0.315 0.000 1.035 266 V HN 0.815 nan 8.190 nan 0.000 0.445 267 S N 5.905 121.736 115.700 0.218 0.000 2.449 267 S HA 0.686 5.169 4.470 0.020 0.000 0.310 267 S C 0.218 174.942 174.600 0.207 0.000 1.096 267 S CA -0.628 57.698 58.200 0.211 0.000 1.095 267 S CB 0.948 64.233 63.200 0.141 0.000 1.007 267 S HN 0.680 nan 8.310 nan 0.000 0.474 268 M N 5.211 124.962 119.600 0.252 0.000 2.603 268 M HA 0.285 4.777 4.480 0.020 0.000 0.380 268 M C -0.807 175.632 176.300 0.232 0.000 1.158 268 M CA -0.146 55.295 55.300 0.236 0.000 0.921 268 M CB 0.124 32.900 32.600 0.294 0.000 1.417 268 M HN 0.330 nan 8.290 nan 0.000 0.523 269 L N 1.025 122.380 121.223 0.219 0.000 2.452 269 L HA 0.234 4.586 4.340 0.020 0.000 0.267 269 L C 1.447 178.417 176.870 0.168 0.000 1.188 269 L CA 0.044 55.038 54.840 0.257 0.000 0.821 269 L CB 0.780 43.015 42.059 0.293 0.000 1.102 269 L HN 0.353 nan 8.230 nan 0.000 0.470 270 T N -2.477 112.157 114.554 0.134 0.000 3.054 270 T HA 0.276 4.638 4.350 0.020 0.000 0.255 270 T C 0.405 174.999 174.700 -0.177 0.000 1.035 270 T CA -0.176 61.921 62.100 -0.005 0.000 0.941 270 T CB 0.249 69.127 68.868 0.016 0.000 1.026 270 T HN 0.480 nan 8.240 nan 0.000 0.533 271 K N 0.829 121.009 120.400 -0.365 0.000 2.509 271 K HA 0.429 4.761 4.320 0.020 0.000 0.266 271 K C -1.021 175.411 176.600 -0.279 0.000 0.987 271 K CA -0.866 55.110 56.287 -0.518 0.000 0.868 271 K CB 2.293 34.138 32.500 -1.092 0.000 1.421 271 K HN 0.182 nan 8.250 nan 0.000 0.444 272 E N 1.204 121.299 120.200 -0.174 0.000 2.373 272 E HA 0.123 4.485 4.350 0.020 0.000 0.267 272 E C -0.851 175.696 176.600 -0.088 0.000 1.032 272 E CA -0.430 55.892 56.400 -0.130 0.000 0.889 272 E CB 0.648 30.320 29.700 -0.047 0.000 0.984 272 E HN 0.084 nan 8.360 nan 0.000 0.425 273 L N 3.935 125.002 121.223 -0.260 0.000 2.342 273 L HA 0.316 4.668 4.340 0.020 0.000 0.276 273 L C -1.836 174.622 176.870 -0.686 0.000 0.997 273 L CA -0.596 54.070 54.840 -0.290 0.000 0.838 273 L CB 0.290 42.220 42.059 -0.214 0.000 1.224 273 L HN 0.392 nan 8.230 nan 0.000 0.416 274 Y N 4.573 124.623 120.300 -0.417 0.000 2.393 274 Y HA 0.361 4.923 4.550 0.019 0.000 0.341 274 Y C 0.333 175.885 175.900 -0.580 0.000 0.988 274 Y CA -0.454 57.312 58.100 -0.556 0.000 1.078 274 Y CB 1.351 39.311 38.460 -0.833 0.000 1.203 274 Y HN 0.479 nan 8.280 nan 0.000 0.453 275 F N 1.120 121.031 119.950 -0.066 0.000 2.811 275 F HA 0.040 4.579 4.527 0.019 0.000 0.301 275 F C 0.235 176.073 175.800 0.063 0.000 1.151 275 F CA -0.483 57.519 58.000 0.003 0.000 1.412 275 F CB -0.631 38.392 39.000 0.038 0.000 1.113 275 F HN 0.468 nan 8.300 nan 0.000 0.579 276 Y N -3.435 116.981 120.300 0.192 0.000 2.772 276 Y HA 0.606 5.168 4.550 0.021 0.000 0.324 276 Y C 0.664 176.637 175.900 0.122 0.000 1.169 276 Y CA -2.338 55.820 58.100 0.097 0.000 1.198 276 Y CB -0.217 38.228 38.460 -0.025 0.000 1.402 276 Y HN 0.013 nan 8.280 nan 0.000 0.577 277 H N 0.000 119.275 119.070 0.341 0.000 2.539 277 H HA 0.000 4.568 4.556 0.020 0.000 0.296 277 H CA 0.000 56.157 56.048 0.182 0.000 1.023 277 H CB 0.000 29.882 29.762 0.201 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496