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 3gdm_1_B DATA FIRST_RESID 3 DATA SEQUENCE KATYKERAAT HPSPVAAKLF NIMHEKQTNL CASLDVRTTK ELLELVEALG DATA SEQUENCE PKICLLKTHV DILTDFSMEG TVKPLKALSA KYNFLLFEDR RFADIGNTVK DATA SEQUENCE LQYSAGVYRI AEWADITNAH GVVGPGIVSG LKQAAEEVTK EPRGLLMLAE DATA SEQUENCE LSCKGSLATG EYTKGTVDIA KSDKDFVIGF IAQRDMGGRD EGYDWLIMTP DATA SEQUENCE GVGLXXXXXX XXXXXRTVDD VVSTGSDIII VGRGLFAKGR DAKVEGERYR DATA SEQUENCE KAGWEAYLRR 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.578 176.600 -0.036 0.000 0.988 3 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 3 K CB 0.000 32.506 32.500 0.010 0.000 1.064 4 A N 1.845 124.637 122.820 -0.045 0.000 2.327 4 A HA 0.505 4.826 4.320 0.002 0.000 0.255 4 A C 0.330 177.871 177.584 -0.072 0.000 1.099 4 A CA 0.352 52.350 52.037 -0.065 0.000 0.801 4 A CB -0.032 18.921 19.000 -0.079 0.000 1.062 4 A HN 0.816 nan 8.150 nan 0.000 0.496 5 T N -1.929 112.590 114.554 -0.059 0.000 2.813 5 T HA 0.278 4.630 4.350 0.002 0.000 0.297 5 T C 0.748 175.441 174.700 -0.012 0.000 1.036 5 T CA 0.212 62.308 62.100 -0.005 0.000 1.044 5 T CB 0.038 68.944 68.868 0.064 0.000 0.993 5 T HN 0.418 nan 8.240 nan 0.000 0.535 6 Y N 0.607 120.995 120.300 0.147 0.000 2.165 6 Y HA -0.019 4.532 4.550 0.003 0.000 0.286 6 Y C 2.679 178.564 175.900 -0.025 0.000 1.155 6 Y CA 1.291 59.406 58.100 0.026 0.000 1.164 6 Y CB -0.685 37.913 38.460 0.231 0.000 0.978 6 Y HN 0.721 nan 8.280 nan 0.000 0.513 7 K N 0.600 121.117 120.400 0.196 0.000 2.057 7 K HA -0.206 4.115 4.320 0.002 0.000 0.207 7 K C 1.752 178.308 176.600 -0.074 0.000 1.049 7 K CA 1.835 58.087 56.287 -0.060 0.000 0.931 7 K CB -0.078 32.222 32.500 -0.334 0.000 0.714 7 K HN 0.415 nan 8.250 nan 0.000 0.440 8 E N -0.080 120.082 120.200 -0.064 0.000 2.106 8 E HA -0.150 4.201 4.350 0.002 0.000 0.192 8 E C 2.120 178.646 176.600 -0.123 0.000 0.984 8 E CA 0.912 57.264 56.400 -0.081 0.000 0.806 8 E CB 0.046 29.706 29.700 -0.068 0.000 0.750 8 E HN 0.269 nan 8.360 nan 0.000 0.458 9 R N 0.633 120.991 120.500 -0.237 0.000 2.115 9 R HA -0.024 4.318 4.340 0.002 0.000 0.230 9 R C 2.326 178.476 176.300 -0.249 0.000 1.111 9 R CA 0.988 56.856 56.100 -0.386 0.000 0.976 9 R CB -0.212 29.533 30.300 -0.926 0.000 0.870 9 R HN 0.091 nan 8.270 nan 0.000 0.445 10 A N 1.292 124.019 122.820 -0.154 0.000 1.930 10 A HA -0.049 4.272 4.320 0.002 0.000 0.217 10 A C 2.313 179.950 177.584 0.088 0.000 1.175 10 A CA 1.528 53.632 52.037 0.111 0.000 0.627 10 A CB -0.508 18.592 19.000 0.166 0.000 0.815 10 A HN 0.365 nan 8.150 nan 0.000 0.443 11 A N -0.609 122.223 122.820 0.019 0.000 2.066 11 A HA 0.033 4.355 4.320 0.002 0.000 0.218 11 A C 2.092 179.686 177.584 0.016 0.000 1.157 11 A CA 2.090 54.136 52.037 0.015 0.000 0.670 11 A CB -0.717 18.275 19.000 -0.013 0.000 0.804 11 A HN 0.770 nan 8.150 nan 0.000 0.453 12 T N -4.770 109.790 114.554 0.010 0.000 3.040 12 T HA 0.165 4.516 4.350 0.002 0.000 0.266 12 T C 0.513 175.213 174.700 0.000 0.000 1.005 12 T CA -0.296 61.797 62.100 -0.012 0.000 0.906 12 T CB -0.382 68.452 68.868 -0.057 0.000 1.082 12 T HN 0.416 nan 8.240 nan 0.000 0.531 13 H N 3.606 122.684 119.070 0.014 0.000 2.803 13 H HA 0.200 4.757 4.556 0.002 0.000 0.330 13 H C -1.301 174.059 175.328 0.053 0.000 1.057 13 H CA -1.247 54.837 56.048 0.059 0.000 1.458 13 H CB 1.857 31.723 29.762 0.172 0.000 1.470 13 H HN 0.116 nan 8.280 nan 0.000 0.560 14 P HA -0.070 nan 4.420 nan 0.000 0.229 14 P C 0.378 177.804 177.300 0.211 0.000 1.160 14 P CA 0.326 63.471 63.100 0.075 0.000 0.777 14 P CB 0.571 32.248 31.700 -0.037 0.000 0.814 15 S N 0.641 116.615 115.700 0.457 0.000 2.422 15 S HA 0.356 4.828 4.470 0.002 0.000 0.298 15 S C -1.701 172.995 174.600 0.160 0.000 1.118 15 S CA -1.792 56.576 58.200 0.279 0.000 1.083 15 S CB 0.920 64.264 63.200 0.241 0.000 0.971 15 S HN -0.187 nan 8.310 nan 0.000 0.478 16 P HA -0.134 nan 4.420 nan 0.000 0.216 16 P C 1.545 178.862 177.300 0.028 0.000 1.153 16 P CA 0.621 63.765 63.100 0.073 0.000 0.858 16 P CB 0.107 31.847 31.700 0.068 0.000 0.789 17 V N -0.444 119.470 119.914 0.001 0.000 2.427 17 V HA -0.221 3.900 4.120 0.002 0.000 0.248 17 V C 2.103 178.115 176.094 -0.138 0.000 1.051 17 V CA 2.277 64.544 62.300 -0.055 0.000 1.048 17 V CB -1.290 30.494 31.823 -0.066 0.000 0.666 17 V HN 0.052 nan 8.190 nan 0.000 0.456 18 A N -0.265 122.431 122.820 -0.207 0.000 1.898 18 A HA 0.001 4.322 4.320 0.002 0.000 0.216 18 A C 2.419 179.878 177.584 -0.208 0.000 1.181 18 A CA 1.902 53.691 52.037 -0.413 0.000 0.620 18 A CB -0.933 17.576 19.000 -0.818 0.000 0.819 18 A HN 0.750 nan 8.150 nan 0.000 0.442 19 A N -0.114 122.707 122.820 0.001 0.000 1.902 19 A HA -0.186 4.136 4.320 0.002 0.000 0.217 19 A C 2.130 179.784 177.584 0.116 0.000 1.181 19 A CA 2.048 54.191 52.037 0.177 0.000 0.623 19 A CB -0.480 18.613 19.000 0.155 0.000 0.818 19 A HN 0.554 nan 8.150 nan 0.000 0.443 20 K N -0.843 119.576 120.400 0.032 0.000 2.032 20 K HA -0.166 4.155 4.320 0.002 0.000 0.209 20 K C 1.917 178.514 176.600 -0.006 0.000 1.048 20 K CA 1.655 57.952 56.287 0.018 0.000 0.927 20 K CB -0.291 32.206 32.500 -0.004 0.000 0.712 20 K HN 0.344 nan 8.250 nan 0.000 0.441 21 L N 0.620 121.784 121.223 -0.099 0.000 2.027 21 L HA -0.066 4.275 4.340 0.002 0.000 0.206 21 L C 1.865 178.653 176.870 -0.138 0.000 1.074 21 L CA 1.617 56.353 54.840 -0.172 0.000 0.745 21 L CB -0.589 41.267 42.059 -0.338 0.000 0.898 21 L HN 0.198 nan 8.230 nan 0.000 0.433 22 F N 0.068 119.980 119.950 -0.063 0.000 2.161 22 F HA -0.263 4.266 4.527 0.003 0.000 0.300 22 F C 2.276 178.110 175.800 0.057 0.000 1.089 22 F CA 1.760 59.745 58.000 -0.024 0.000 1.282 22 F CB -0.457 38.570 39.000 0.045 0.000 1.010 22 F HN 0.295 nan 8.300 nan 0.000 0.485 23 N N 0.498 119.346 118.700 0.245 0.000 2.142 23 N HA -0.157 4.584 4.740 0.002 0.000 0.186 23 N C 1.828 177.448 175.510 0.184 0.000 1.023 23 N CA 1.091 54.264 53.050 0.205 0.000 0.852 23 N CB -0.151 38.419 38.487 0.138 0.000 0.998 23 N HN 0.171 nan 8.380 nan 0.000 0.424 24 I N 0.912 121.544 120.570 0.103 0.000 2.208 24 I HA -0.304 3.868 4.170 0.002 0.000 0.245 24 I C 2.127 178.273 176.117 0.048 0.000 1.097 24 I CA 1.223 62.562 61.300 0.065 0.000 1.363 24 I CB -0.168 37.854 38.000 0.036 0.000 1.051 24 I HN 0.210 nan 8.210 nan 0.000 0.413 25 M N -0.710 118.910 119.600 0.034 0.000 2.117 25 M HA -0.248 4.233 4.480 0.002 0.000 0.262 25 M C 2.506 178.898 176.300 0.153 0.000 1.065 25 M CA 1.716 57.014 55.300 -0.003 0.000 1.114 25 M CB -0.806 31.645 32.600 -0.248 0.000 1.361 25 M HN 0.337 nan 8.290 nan 0.000 0.408 26 H N 0.564 119.770 119.070 0.226 0.000 2.326 26 H HA -0.103 4.454 4.556 0.002 0.000 0.301 26 H C 1.705 177.116 175.328 0.137 0.000 1.081 26 H CA 1.479 57.735 56.048 0.346 0.000 1.334 26 H CB 0.141 30.109 29.762 0.343 0.000 1.385 26 H HN 0.291 nan 8.280 nan 0.000 0.504 27 E N 1.070 121.308 120.200 0.063 0.000 2.072 27 E HA -0.106 4.245 4.350 0.002 0.000 0.191 27 E C 1.910 178.420 176.600 -0.150 0.000 0.985 27 E CA 0.932 57.308 56.400 -0.040 0.000 0.801 27 E CB -0.069 29.680 29.700 0.082 0.000 0.750 27 E HN 0.530 nan 8.360 nan 0.000 0.452 28 K N 0.404 120.713 120.400 -0.152 0.000 2.404 28 K HA 0.086 4.408 4.320 0.002 0.000 0.194 28 K C -0.164 176.188 176.600 -0.413 0.000 1.023 28 K CA -0.083 56.086 56.287 -0.196 0.000 1.094 28 K CB 0.328 32.775 32.500 -0.088 0.000 0.841 28 K HN 0.054 nan 8.250 nan 0.000 0.523 29 Q N 0.886 120.242 119.800 -0.740 0.000 2.453 29 Q HA -0.191 4.151 4.340 0.002 0.000 0.330 29 Q C -0.664 174.676 176.000 -1.100 0.000 1.417 29 Q CA 0.752 55.490 55.803 -1.775 0.000 0.902 29 Q CB -1.533 26.273 28.738 -1.553 0.000 1.154 29 Q HN 0.248 nan 8.270 nan 0.000 0.395 30 T N -0.242 114.062 114.554 -0.418 0.000 2.982 30 T HA 0.541 4.892 4.350 0.002 0.000 0.321 30 T C -0.719 174.055 174.700 0.123 0.000 1.229 30 T CA -0.305 61.803 62.100 0.012 0.000 1.044 30 T CB 0.934 69.771 68.868 -0.051 0.000 1.184 30 T HN 0.390 nan 8.240 nan 0.000 0.477 31 N N 3.401 122.211 118.700 0.182 0.000 2.377 31 N HA 0.245 4.987 4.740 0.002 0.000 0.259 31 N C -0.672 174.874 175.510 0.061 0.000 1.332 31 N CA -0.496 52.586 53.050 0.054 0.000 0.877 31 N CB 0.156 38.712 38.487 0.115 0.000 1.299 31 N HN 0.399 nan 8.380 nan 0.000 0.501 32 L N 0.831 122.091 121.223 0.061 0.000 2.276 32 L HA 0.545 4.887 4.340 0.002 0.000 0.286 32 L C -0.694 176.169 176.870 -0.011 0.000 1.061 32 L CA -0.909 53.958 54.840 0.044 0.000 0.807 32 L CB 1.053 43.149 42.059 0.061 0.000 1.177 32 L HN 0.370 nan 8.230 nan 0.000 0.429 33 C N 5.897 125.189 119.300 -0.014 0.000 2.319 33 C HA 0.883 5.344 4.460 0.002 0.000 0.323 33 C C 0.411 175.366 174.990 -0.058 0.000 1.277 33 C CA -0.463 58.539 59.018 -0.027 0.000 1.517 33 C CB -0.320 27.434 27.740 0.023 0.000 2.206 33 C HN 1.065 nan 8.230 nan 0.000 0.486 34 A N 4.688 127.443 122.820 -0.107 0.000 2.331 34 A HA 0.665 4.986 4.320 0.002 0.000 0.283 34 A C 0.123 177.641 177.584 -0.109 0.000 1.142 34 A CA -0.051 51.913 52.037 -0.123 0.000 0.812 34 A CB 0.705 19.596 19.000 -0.181 0.000 1.074 34 A HN 1.213 nan 8.150 nan 0.000 0.497 35 S N 1.976 117.632 115.700 -0.074 0.000 2.669 35 S HA 0.517 4.989 4.470 0.002 0.000 0.315 35 S C -1.208 173.384 174.600 -0.015 0.000 1.106 35 S CA -0.518 57.641 58.200 -0.068 0.000 1.107 35 S CB -0.177 62.998 63.200 -0.043 0.000 0.990 35 S HN 0.486 nan 8.310 nan 0.000 0.471 36 L N 5.032 126.180 121.223 -0.125 0.000 2.504 36 L HA 0.437 4.779 4.340 0.002 0.000 0.249 36 L C -0.309 176.456 176.870 -0.175 0.000 1.120 36 L CA -0.288 54.376 54.840 -0.293 0.000 0.997 36 L CB 0.700 42.462 42.059 -0.494 0.000 1.349 36 L HN 0.537 nan 8.230 nan 0.000 0.439 37 D N 1.730 122.145 120.400 0.025 0.000 2.600 37 D HA 0.142 4.783 4.640 0.002 0.000 0.226 37 D C 0.558 176.896 176.300 0.064 0.000 1.119 37 D CA 0.261 54.301 54.000 0.067 0.000 1.051 37 D CB 0.499 41.376 40.800 0.128 0.000 1.106 37 D HN 0.243 nan 8.370 nan 0.000 0.491 38 V N -1.086 118.813 119.914 -0.025 0.000 3.096 38 V HA 0.465 4.586 4.120 0.002 0.000 0.319 38 V C 1.237 177.334 176.094 0.004 0.000 1.082 38 V CA -0.814 61.483 62.300 -0.006 0.000 1.022 38 V CB 2.364 34.135 31.823 -0.087 0.000 1.103 38 V HN 0.001 nan 8.190 nan 0.000 0.455 39 R N 0.511 121.021 120.500 0.016 0.000 2.280 39 R HA 0.185 4.527 4.340 0.002 0.000 0.195 39 R C 0.767 177.080 176.300 0.021 0.000 0.935 39 R CA 0.881 56.994 56.100 0.021 0.000 1.033 39 R CB -0.212 30.102 30.300 0.023 0.000 0.964 39 R HN 0.981 nan 8.270 nan 0.000 0.489 40 T N -3.168 111.390 114.554 0.006 0.000 2.887 40 T HA 0.290 4.641 4.350 0.002 0.000 0.288 40 T C 0.997 175.690 174.700 -0.011 0.000 1.021 40 T CA -0.594 61.508 62.100 0.004 0.000 1.000 40 T CB 2.352 71.220 68.868 -0.001 0.000 1.034 40 T HN -0.177 nan 8.240 nan 0.000 0.467 41 T N 1.326 115.874 114.554 -0.009 0.000 2.746 41 T HA -0.096 4.255 4.350 0.002 0.000 0.267 41 T C 1.828 176.503 174.700 -0.041 0.000 1.039 41 T CA 1.586 63.669 62.100 -0.029 0.000 1.142 41 T CB -0.305 68.535 68.868 -0.047 0.000 0.866 41 T HN 0.779 nan 8.240 nan 0.000 0.444 42 K N 1.000 121.380 120.400 -0.034 0.000 2.009 42 K HA -0.189 4.132 4.320 0.002 0.000 0.210 42 K C 2.348 178.923 176.600 -0.040 0.000 1.049 42 K CA 1.773 58.040 56.287 -0.033 0.000 0.929 42 K CB -0.119 32.367 32.500 -0.023 0.000 0.714 42 K HN 0.370 nan 8.250 nan 0.000 0.440 43 E N 0.183 120.356 120.200 -0.044 0.000 2.106 43 E HA -0.189 4.162 4.350 0.002 0.000 0.192 43 E C 2.088 178.624 176.600 -0.107 0.000 0.984 43 E CA 0.844 57.206 56.400 -0.063 0.000 0.806 43 E CB -0.033 29.634 29.700 -0.055 0.000 0.750 43 E HN 0.250 nan 8.360 nan 0.000 0.458 44 L N 1.035 122.195 121.223 -0.105 0.000 1.989 44 L HA -0.204 4.137 4.340 0.002 0.000 0.211 44 L C 2.135 178.942 176.870 -0.105 0.000 1.071 44 L CA 1.665 56.426 54.840 -0.131 0.000 0.749 44 L CB -0.520 41.484 42.059 -0.092 0.000 0.890 44 L HN 0.200 nan 8.230 nan 0.000 0.431 45 L N -0.799 120.383 121.223 -0.067 0.000 2.083 45 L HA -0.221 4.120 4.340 0.002 0.000 0.209 45 L C 2.534 179.379 176.870 -0.042 0.000 1.083 45 L CA 1.556 56.373 54.840 -0.039 0.000 0.752 45 L CB -0.711 41.331 42.059 -0.027 0.000 0.899 45 L HN 0.391 nan 8.230 nan 0.000 0.433 46 E N -0.010 120.158 120.200 -0.054 0.000 2.051 46 E HA -0.221 4.130 4.350 0.002 0.000 0.192 46 E C 2.196 178.747 176.600 -0.082 0.000 0.991 46 E CA 1.009 57.378 56.400 -0.051 0.000 0.799 46 E CB -0.106 29.568 29.700 -0.043 0.000 0.748 46 E HN 0.261 nan 8.360 nan 0.000 0.449 47 L N 0.362 121.510 121.223 -0.125 0.000 2.093 47 L HA -0.152 4.189 4.340 0.002 0.000 0.208 47 L C 2.320 179.077 176.870 -0.188 0.000 1.085 47 L CA 1.122 55.857 54.840 -0.174 0.000 0.755 47 L CB -0.659 41.218 42.059 -0.303 0.000 0.904 47 L HN 0.014 nan 8.230 nan 0.000 0.435 48 V N -0.583 119.229 119.914 -0.170 0.000 2.358 48 V HA -0.282 3.840 4.120 0.002 0.000 0.246 48 V C 2.575 178.554 176.094 -0.191 0.000 1.047 48 V CA 1.723 63.915 62.300 -0.181 0.000 1.035 48 V CB -0.455 31.331 31.823 -0.061 0.000 0.658 48 V HN 0.482 nan 8.190 nan 0.000 0.452 49 E N 0.649 120.777 120.200 -0.119 0.000 2.118 49 E HA -0.214 4.138 4.350 0.002 0.000 0.195 49 E C 2.093 178.503 176.600 -0.317 0.000 0.992 49 E CA 1.648 57.955 56.400 -0.156 0.000 0.804 49 E CB -0.347 29.353 29.700 -0.001 0.000 0.741 49 E HN 0.555 nan 8.360 nan 0.000 0.458 50 A N 0.003 122.700 122.820 -0.205 0.000 1.929 50 A HA -0.024 4.297 4.320 0.002 0.000 0.216 50 A C 2.080 179.534 177.584 -0.218 0.000 1.176 50 A CA 0.997 52.929 52.037 -0.173 0.000 0.628 50 A CB -0.301 18.641 19.000 -0.098 0.000 0.816 50 A HN 0.333 nan 8.150 nan 0.000 0.444 51 L N -1.094 119.975 121.223 -0.256 0.000 2.477 51 L HA 0.114 4.455 4.340 0.002 0.000 0.220 51 L C 2.610 179.278 176.870 -0.338 0.000 1.106 51 L CA 0.398 55.087 54.840 -0.251 0.000 0.851 51 L CB -0.399 41.519 42.059 -0.235 0.000 0.994 51 L HN 0.449 nan 8.230 nan 0.000 0.462 52 G N 1.863 110.369 108.800 -0.490 0.000 2.574 52 G HA2 -0.258 3.704 3.960 0.002 0.000 0.220 52 G HA3 -0.258 3.704 3.960 0.002 0.000 0.220 52 G C -0.772 174.041 174.900 -0.144 0.000 1.173 52 G CA 0.996 45.837 45.100 -0.433 0.000 0.772 52 G HN 0.304 nan 8.290 nan 0.000 0.585 53 P HA 0.036 nan 4.420 nan 0.000 0.222 53 P C 1.326 178.626 177.300 -0.000 0.000 1.147 53 P CA 1.238 64.367 63.100 0.048 0.000 0.790 53 P CB 0.095 31.822 31.700 0.044 0.000 0.780 54 K N -0.923 119.440 120.400 -0.061 0.000 2.358 54 K HA 0.221 4.543 4.320 0.002 0.000 0.200 54 K C 0.880 177.446 176.600 -0.055 0.000 1.030 54 K CA -0.052 56.205 56.287 -0.049 0.000 1.097 54 K CB 0.299 32.777 32.500 -0.037 0.000 0.862 54 K HN 0.265 nan 8.250 nan 0.000 0.534 55 I N -2.784 117.733 120.570 -0.088 0.000 2.797 55 I HA 0.289 4.460 4.170 0.002 0.000 0.307 55 I C 0.990 177.093 176.117 -0.023 0.000 1.033 55 I CA -1.103 60.136 61.300 -0.101 0.000 1.071 55 I CB 1.722 39.574 38.000 -0.247 0.000 1.255 55 I HN -0.019 nan 8.210 nan 0.000 0.445 56 C N 2.839 122.132 119.300 -0.011 0.000 3.019 56 C HA 0.653 5.114 4.460 0.002 0.000 0.295 56 C C 0.033 175.071 174.990 0.080 0.000 1.256 56 C CA -0.204 58.837 59.018 0.037 0.000 1.706 56 C CB -0.414 27.303 27.740 -0.038 0.000 2.153 56 C HN 0.748 nan 8.230 nan 0.000 0.618 57 L N 0.454 121.694 121.223 0.028 0.000 2.506 57 L HA 0.786 5.127 4.340 0.002 0.000 0.257 57 L C -1.646 175.217 176.870 -0.011 0.000 0.964 57 L CA -0.627 54.257 54.840 0.074 0.000 0.836 57 L CB 2.056 44.143 42.059 0.048 0.000 1.384 57 L HN 0.205 nan 8.230 nan 0.000 0.410 58 L N 3.479 124.740 121.223 0.063 0.000 2.343 58 L HA 0.569 4.911 4.340 0.002 0.000 0.278 58 L C -0.870 176.019 176.870 0.033 0.000 0.996 58 L CA -0.222 54.596 54.840 -0.036 0.000 0.831 58 L CB 1.273 43.292 42.059 -0.068 0.000 1.232 58 L HN 0.675 nan 8.230 nan 0.000 0.413 59 K N 3.546 123.902 120.400 -0.073 0.000 2.248 59 K HA 0.551 4.872 4.320 0.002 0.000 0.281 59 K C -0.563 175.834 176.600 -0.339 0.000 1.054 59 K CA -0.210 55.901 56.287 -0.293 0.000 0.903 59 K CB 0.635 32.925 32.500 -0.349 0.000 1.077 59 K HN 0.818 nan 8.250 nan 0.000 0.474 60 T N 0.728 115.060 114.554 -0.370 0.000 2.942 60 T HA 0.371 4.722 4.350 0.002 0.000 0.289 60 T C -0.481 173.964 174.700 -0.425 0.000 1.044 60 T CA -0.777 61.167 62.100 -0.259 0.000 1.023 60 T CB 1.186 70.061 68.868 0.011 0.000 1.123 60 T HN 0.704 nan 8.240 nan 0.000 0.512 61 H N 0.661 119.665 119.070 -0.109 0.000 2.538 61 H HA 0.355 4.914 4.556 0.005 0.000 0.239 61 H C 1.202 176.447 175.328 -0.138 0.000 1.401 61 H CA -0.785 55.173 56.048 -0.150 0.000 1.499 61 H CB 0.874 30.549 29.762 -0.145 0.000 1.624 61 H HN 0.566 nan 8.280 nan 0.000 0.524 62 V N -1.291 118.595 119.914 -0.046 0.000 2.913 62 V HA -0.168 3.953 4.120 0.002 0.000 0.260 62 V C 1.539 177.462 176.094 -0.284 0.000 1.098 62 V CA 1.659 63.907 62.300 -0.088 0.000 1.121 62 V CB -0.160 31.627 31.823 -0.060 0.000 0.714 62 V HN 0.596 nan 8.190 nan 0.000 0.487 63 D N 1.696 121.803 120.400 -0.487 0.000 2.363 63 D HA -0.066 4.576 4.640 0.002 0.000 0.226 63 D C 1.554 177.775 176.300 -0.131 0.000 1.020 63 D CA 1.018 54.722 54.000 -0.493 0.000 0.892 63 D CB -0.561 39.868 40.800 -0.618 0.000 0.900 63 D HN 0.727 nan 8.370 nan 0.000 0.531 64 I N -3.219 117.308 120.570 -0.072 0.000 4.018 64 I HA 0.210 4.382 4.170 0.002 0.000 0.337 64 I C -0.283 175.849 176.117 0.024 0.000 1.327 64 I CA -0.538 60.744 61.300 -0.030 0.000 1.100 64 I CB 0.036 38.007 38.000 -0.048 0.000 1.025 64 I HN -0.266 nan 8.210 nan 0.000 0.396 65 L N 2.098 123.359 121.223 0.064 0.000 2.467 65 L HA 0.153 4.494 4.340 0.002 0.000 0.270 65 L C 1.816 178.753 176.870 0.111 0.000 1.205 65 L CA 0.873 55.774 54.840 0.101 0.000 0.828 65 L CB 0.791 42.956 42.059 0.175 0.000 1.101 65 L HN 0.338 nan 8.230 nan 0.000 0.479 66 T N -3.511 111.093 114.554 0.084 0.000 3.065 66 T HA 0.077 4.428 4.350 0.002 0.000 0.252 66 T C 0.275 175.023 174.700 0.080 0.000 1.099 66 T CA 0.466 62.609 62.100 0.071 0.000 1.063 66 T CB -0.240 68.654 68.868 0.043 0.000 0.948 66 T HN 0.624 nan 8.240 nan 0.000 0.506 67 D N 0.248 120.704 120.400 0.094 0.000 2.952 67 D HA 0.213 4.854 4.640 0.002 0.000 0.373 67 D C -0.532 175.818 176.300 0.084 0.000 1.360 67 D CA -0.987 53.055 54.000 0.070 0.000 0.788 67 D CB -1.131 39.682 40.800 0.022 0.000 1.192 67 D HN 0.343 nan 8.370 nan 0.000 0.462 68 F N 2.431 122.400 119.950 0.032 0.000 2.471 68 F HA 0.479 5.008 4.527 0.004 0.000 0.353 68 F C 0.121 175.921 175.800 -0.001 0.000 1.113 68 F CA 0.118 58.142 58.000 0.039 0.000 1.262 68 F CB 0.894 39.991 39.000 0.161 0.000 1.146 68 F HN 0.153 nan 8.300 nan 0.000 0.578 69 S N 5.333 120.354 115.700 -1.132 0.000 2.547 69 S HA 0.319 4.791 4.470 0.002 0.000 0.270 69 S C 0.051 174.060 174.600 -0.984 0.000 1.150 69 S CA -0.964 56.761 58.200 -0.792 0.000 0.850 69 S CB 1.441 64.437 63.200 -0.339 0.000 1.118 69 S HN 0.762 nan 8.310 nan 0.000 0.461 70 M N 1.465 120.743 119.600 -0.537 0.000 2.117 70 M HA 0.089 4.570 4.480 0.002 0.000 0.262 70 M C 1.758 177.894 176.300 -0.273 0.000 1.065 70 M CA 1.793 56.897 55.300 -0.328 0.000 1.114 70 M CB -0.804 31.740 32.600 -0.094 0.000 1.361 70 M HN 0.809 nan 8.290 nan 0.000 0.408 71 E N -1.400 118.666 120.200 -0.222 0.000 2.170 71 E HA 0.088 4.439 4.350 0.002 0.000 0.191 71 E C 2.022 178.516 176.600 -0.177 0.000 0.981 71 E CA 1.257 57.560 56.400 -0.161 0.000 0.830 71 E CB -0.569 29.064 29.700 -0.112 0.000 0.775 71 E HN 0.569 nan 8.360 nan 0.000 0.470 72 G N 0.029 108.695 108.800 -0.224 0.000 2.662 72 G HA2 -0.069 3.893 3.960 0.002 0.000 0.212 72 G HA3 -0.069 3.893 3.960 0.002 0.000 0.212 72 G C 1.429 176.196 174.900 -0.223 0.000 1.141 72 G CA 0.792 45.777 45.100 -0.192 0.000 0.797 72 G HN 0.182 nan 8.290 nan 0.000 0.531 73 T N -0.045 114.300 114.554 -0.349 0.000 3.151 73 T HA 0.070 4.422 4.350 0.002 0.000 0.239 73 T C 2.453 176.958 174.700 -0.324 0.000 0.979 73 T CA 0.571 62.472 62.100 -0.331 0.000 1.194 73 T CB -0.135 68.468 68.868 -0.442 0.000 0.982 73 T HN -0.057 nan 8.240 nan 0.000 0.428 74 V N 2.311 121.960 119.914 -0.443 0.000 2.295 74 V HA -0.147 3.974 4.120 0.002 0.000 0.246 74 V C 2.555 178.505 176.094 -0.241 0.000 1.049 74 V CA 1.787 63.821 62.300 -0.443 0.000 1.024 74 V CB -0.559 30.942 31.823 -0.536 0.000 0.648 74 V HN 0.405 nan 8.190 nan 0.000 0.447 75 K N 0.342 120.631 120.400 -0.185 0.000 2.001 75 K HA -0.216 4.105 4.320 0.002 0.000 0.214 75 K C -0.102 176.448 176.600 -0.085 0.000 1.050 75 K CA 2.299 58.522 56.287 -0.107 0.000 0.934 75 K CB -1.168 31.275 32.500 -0.096 0.000 0.718 75 K HN 0.390 nan 8.250 nan 0.000 0.443 76 P HA -0.133 nan 4.420 nan 0.000 0.218 76 P C 1.358 178.639 177.300 -0.031 0.000 1.149 76 P CA 0.960 64.027 63.100 -0.055 0.000 0.817 76 P CB 0.065 31.730 31.700 -0.059 0.000 0.785 77 L N -0.601 120.587 121.223 -0.059 0.000 2.056 77 L HA -0.166 4.175 4.340 0.002 0.000 0.207 77 L C 2.237 179.112 176.870 0.009 0.000 1.078 77 L CA 1.616 56.450 54.840 -0.011 0.000 0.749 77 L CB -0.342 41.670 42.059 -0.078 0.000 0.901 77 L HN -0.071 nan 8.230 nan 0.000 0.433 78 K N -0.318 120.069 120.400 -0.022 0.000 2.097 78 K HA -0.127 4.194 4.320 0.002 0.000 0.206 78 K C 2.031 178.599 176.600 -0.054 0.000 1.049 78 K CA 1.295 57.575 56.287 -0.012 0.000 0.933 78 K CB -0.225 32.285 32.500 0.016 0.000 0.717 78 K HN 0.339 nan 8.250 nan 0.000 0.442 79 A N 1.487 124.282 122.820 -0.041 0.000 1.933 79 A HA -0.109 4.212 4.320 0.002 0.000 0.218 79 A C 2.238 179.793 177.584 -0.047 0.000 1.175 79 A CA 1.118 53.127 52.037 -0.046 0.000 0.628 79 A CB -0.529 18.453 19.000 -0.031 0.000 0.814 79 A HN 0.156 nan 8.150 nan 0.000 0.444 80 L N 0.327 121.556 121.223 0.011 0.000 2.093 80 L HA -0.161 4.181 4.340 0.002 0.000 0.208 80 L C 3.029 179.838 176.870 -0.102 0.000 1.085 80 L CA 1.503 56.425 54.840 0.136 0.000 0.755 80 L CB -0.438 41.797 42.059 0.293 0.000 0.904 80 L HN 0.608 nan 8.230 nan 0.000 0.435 81 S N -0.043 115.378 115.700 -0.465 0.000 2.383 81 S HA -0.132 4.340 4.470 0.002 0.000 0.227 81 S C 2.103 176.341 174.600 -0.603 0.000 1.026 81 S CA 0.820 58.303 58.200 -1.196 0.000 0.981 81 S CB -0.374 62.389 63.200 -0.729 0.000 0.818 81 S HN 0.351 nan 8.310 nan 0.000 0.472 82 A N 2.076 124.717 122.820 -0.298 0.000 1.929 82 A HA 0.096 4.417 4.320 0.002 0.000 0.216 82 A C 2.213 179.691 177.584 -0.177 0.000 1.176 82 A CA 1.437 53.362 52.037 -0.187 0.000 0.628 82 A CB -0.595 18.332 19.000 -0.121 0.000 0.816 82 A HN 0.567 nan 8.150 nan 0.000 0.444 83 K N -1.624 118.658 120.400 -0.198 0.000 2.057 83 K HA -0.123 4.198 4.320 0.002 0.000 0.206 83 K C 1.195 177.558 176.600 -0.396 0.000 1.050 83 K CA 1.655 57.758 56.287 -0.307 0.000 0.935 83 K CB -0.249 32.015 32.500 -0.394 0.000 0.715 83 K HN 0.571 nan 8.250 nan 0.000 0.439 84 Y N 0.182 120.469 120.300 -0.021 0.000 2.458 84 Y HA 0.178 4.730 4.550 0.002 0.000 0.256 84 Y C -0.155 175.793 175.900 0.080 0.000 1.159 84 Y CA -0.087 58.066 58.100 0.088 0.000 1.261 84 Y CB 0.208 38.836 38.460 0.279 0.000 1.119 84 Y HN 0.184 nan 8.280 nan 0.000 0.524 85 N N 1.270 119.985 118.700 0.025 0.000 2.663 85 N HA -0.212 4.529 4.740 0.002 0.000 0.263 85 N C -1.381 174.196 175.510 0.112 0.000 1.109 85 N CA 0.188 53.241 53.050 0.004 0.000 0.701 85 N CB -1.140 37.370 38.487 0.039 0.000 0.879 85 N HN 0.357 nan 8.380 nan 0.000 0.550 86 F N -0.534 119.453 119.950 0.061 0.000 2.631 86 F HA 0.704 5.232 4.527 0.002 0.000 0.308 86 F C -0.984 174.842 175.800 0.043 0.000 1.097 86 F CA -1.211 56.812 58.000 0.039 0.000 0.952 86 F CB 0.868 39.892 39.000 0.039 0.000 1.307 86 F HN -0.154 nan 8.300 nan 0.000 0.450 87 L N 2.340 123.734 121.223 0.286 0.000 2.416 87 L HA 0.596 4.938 4.340 0.002 0.000 0.262 87 L C -0.581 176.488 176.870 0.332 0.000 1.093 87 L CA -1.153 53.800 54.840 0.189 0.000 0.801 87 L CB 1.564 43.672 42.059 0.082 0.000 1.191 87 L HN 0.616 nan 8.230 nan 0.000 0.459 88 L N 1.561 122.942 121.223 0.264 0.000 2.322 88 L HA 0.435 4.776 4.340 0.002 0.000 0.281 88 L C -1.049 176.000 176.870 0.297 0.000 1.014 88 L CA -0.356 54.684 54.840 0.333 0.000 0.815 88 L CB 1.790 44.099 42.059 0.418 0.000 1.247 88 L HN 0.344 nan 8.230 nan 0.000 0.421 89 F N 3.207 123.208 119.950 0.085 0.000 2.577 89 F HA 0.412 4.941 4.527 0.003 0.000 0.344 89 F C -0.286 175.503 175.800 -0.019 0.000 1.145 89 F CA -1.327 56.670 58.000 -0.005 0.000 0.996 89 F CB 1.289 40.263 39.000 -0.043 0.000 1.248 89 F HN 0.406 nan 8.300 nan 0.000 0.447 90 E N 3.784 124.013 120.200 0.048 0.000 2.152 90 E HA 0.137 4.488 4.350 0.002 0.000 0.285 90 E C -0.656 175.758 176.600 -0.310 0.000 1.043 90 E CA 0.066 56.373 56.400 -0.156 0.000 0.839 90 E CB 0.559 30.215 29.700 -0.073 0.000 1.069 90 E HN 0.517 nan 8.360 nan 0.000 0.399 91 D N 3.722 123.717 120.400 -0.674 0.000 2.934 91 D HA 0.030 4.671 4.640 0.002 0.000 0.237 91 D C 0.840 177.028 176.300 -0.186 0.000 1.158 91 D CA -0.041 53.612 54.000 -0.579 0.000 0.971 91 D CB -0.036 40.224 40.800 -0.901 0.000 1.123 91 D HN 0.350 nan 8.370 nan 0.000 0.467 92 R N 1.473 121.852 120.500 -0.203 0.000 2.193 92 R HA 0.129 4.470 4.340 0.002 0.000 0.213 92 R C 0.274 176.352 176.300 -0.371 0.000 1.055 92 R CA 0.391 56.273 56.100 -0.362 0.000 0.995 92 R CB -0.146 29.715 30.300 -0.732 0.000 0.893 92 R HN 0.142 nan 8.270 nan 0.000 0.459 93 R N 0.335 120.711 120.500 -0.206 0.000 3.127 93 R HA -0.185 4.157 4.340 0.002 0.000 0.247 93 R C -1.027 175.269 176.300 -0.007 0.000 0.896 93 R CA 0.615 56.657 56.100 -0.097 0.000 0.624 93 R CB -2.493 27.800 30.300 -0.011 0.000 1.154 93 R HN 0.155 nan 8.270 nan 0.000 0.474 94 F N 0.463 120.443 119.950 0.050 0.000 2.607 94 F HA 0.084 4.613 4.527 0.003 0.000 0.374 94 F C 1.367 177.248 175.800 0.136 0.000 1.104 94 F CA 0.980 59.021 58.000 0.068 0.000 1.296 94 F CB 0.710 39.711 39.000 0.001 0.000 1.085 94 F HN 0.386 nan 8.300 nan 0.000 0.584 95 A N 2.651 125.654 122.820 0.304 0.000 3.415 95 A HA 0.412 4.734 4.320 0.002 0.000 0.244 95 A C -0.943 176.732 177.584 0.151 0.000 0.988 95 A CA -0.344 51.825 52.037 0.219 0.000 0.991 95 A CB -0.089 19.003 19.000 0.154 0.000 1.240 95 A HN 0.639 nan 8.150 nan 0.000 0.541 96 D N -0.389 120.105 120.400 0.157 0.000 2.677 96 D HA 0.711 5.352 4.640 0.002 0.000 0.298 96 D C -0.898 175.448 176.300 0.077 0.000 1.250 96 D CA -0.022 54.042 54.000 0.108 0.000 0.888 96 D CB 2.073 42.944 40.800 0.118 0.000 1.397 96 D HN 0.441 nan 8.370 nan 0.000 0.461 97 I N -2.400 118.201 120.570 0.051 0.000 3.467 97 I HA 0.931 5.102 4.170 0.002 0.000 0.314 97 I C 0.891 177.019 176.117 0.019 0.000 1.177 97 I CA -0.157 61.158 61.300 0.025 0.000 0.943 97 I CB 0.876 38.888 38.000 0.020 0.000 1.338 97 I HN 0.627 nan 8.210 nan 0.000 0.482 98 G N 1.323 110.127 108.800 0.006 0.000 2.601 98 G HA2 -0.346 3.616 3.960 0.002 0.000 0.252 98 G HA3 -0.346 3.616 3.960 0.002 0.000 0.252 98 G C 0.348 175.252 174.900 0.007 0.000 1.294 98 G CA 0.808 45.911 45.100 0.005 0.000 0.912 98 G HN 1.184 nan 8.290 nan 0.000 0.574 99 N N -0.511 118.195 118.700 0.011 0.000 2.289 99 N HA -0.047 4.694 4.740 0.002 0.000 0.184 99 N C 2.418 177.945 175.510 0.029 0.000 1.016 99 N CA 2.428 55.487 53.050 0.015 0.000 0.872 99 N CB -0.260 38.236 38.487 0.014 0.000 0.973 99 N HN 0.596 nan 8.380 nan 0.000 0.433 100 T N -0.778 113.798 114.554 0.036 0.000 2.652 100 T HA -0.134 4.218 4.350 0.002 0.000 0.267 100 T C 1.884 176.628 174.700 0.074 0.000 1.039 100 T CA 1.346 63.480 62.100 0.056 0.000 1.153 100 T CB -0.668 68.236 68.868 0.060 0.000 0.863 100 T HN 0.072 nan 8.240 nan 0.000 0.428 101 V N 1.264 121.214 119.914 0.059 0.000 2.515 101 V HA -0.146 3.975 4.120 0.002 0.000 0.250 101 V C 2.367 178.455 176.094 -0.009 0.000 1.058 101 V CA 1.667 63.995 62.300 0.047 0.000 1.064 101 V CB -0.413 31.412 31.823 0.003 0.000 0.675 101 V HN 0.455 nan 8.190 nan 0.000 0.461 102 K N -0.420 119.982 120.400 0.003 0.000 2.063 102 K HA -0.141 4.181 4.320 0.002 0.000 0.208 102 K C 2.005 178.639 176.600 0.058 0.000 1.048 102 K CA 1.659 57.960 56.287 0.022 0.000 0.928 102 K CB -0.276 32.230 32.500 0.011 0.000 0.713 102 K HN 0.420 nan 8.250 nan 0.000 0.442 103 L N 0.825 122.085 121.223 0.061 0.000 2.217 103 L HA -0.142 4.199 4.340 0.002 0.000 0.211 103 L C 2.284 179.231 176.870 0.128 0.000 1.107 103 L CA 0.950 55.835 54.840 0.074 0.000 0.783 103 L CB -0.273 41.824 42.059 0.062 0.000 0.919 103 L HN 0.220 nan 8.230 nan 0.000 0.442 104 Q N -1.257 118.651 119.800 0.180 0.000 2.291 104 Q HA -0.206 4.136 4.340 0.002 0.000 0.205 104 Q C 1.786 178.054 176.000 0.446 0.000 0.970 104 Q CA 1.289 57.279 55.803 0.312 0.000 0.876 104 Q CB 0.028 29.005 28.738 0.399 0.000 0.935 104 Q HN 0.468 nan 8.270 nan 0.000 0.455 105 Y N 0.138 120.480 120.300 0.069 0.000 2.343 105 Y HA -0.037 4.513 4.550 0.001 0.000 0.294 105 Y C 2.358 178.269 175.900 0.018 0.000 1.122 105 Y CA 1.183 59.261 58.100 -0.036 0.000 1.173 105 Y CB -0.176 38.016 38.460 -0.447 0.000 1.077 105 Y HN 0.070 nan 8.280 nan 0.000 0.542 106 S N -0.088 115.558 115.700 -0.091 0.000 2.458 106 S HA 0.460 4.931 4.470 0.002 0.000 0.223 106 S C 1.085 175.658 174.600 -0.044 0.000 1.019 106 S CA 0.255 58.342 58.200 -0.188 0.000 0.937 106 S CB -0.183 62.938 63.200 -0.132 0.000 0.788 106 S HN 0.454 nan 8.310 nan 0.000 0.511 107 A N 0.816 123.660 122.820 0.040 0.000 3.659 107 A HA 0.849 5.170 4.320 0.002 0.000 0.176 107 A C 1.063 178.713 177.584 0.110 0.000 0.815 107 A CA -0.097 51.982 52.037 0.070 0.000 1.012 107 A CB -0.460 18.569 19.000 0.049 0.000 1.677 107 A HN 1.653 nan 8.150 nan 0.000 0.746 108 G N -1.950 106.901 108.800 0.084 0.000 2.601 108 G HA2 -0.015 3.947 3.960 0.002 0.000 0.252 108 G HA3 -0.015 3.947 3.960 0.002 0.000 0.252 108 G C 1.048 175.973 174.900 0.042 0.000 1.294 108 G CA 1.435 46.578 45.100 0.071 0.000 0.912 108 G HN 2.119 nan 8.290 nan 0.000 0.574 109 V N -3.335 116.546 119.914 -0.054 0.000 2.649 109 V HA 0.138 4.259 4.120 0.002 0.000 0.248 109 V C 2.237 178.289 176.094 -0.070 0.000 1.054 109 V CA 2.456 64.674 62.300 -0.137 0.000 1.073 109 V CB -0.924 30.682 31.823 -0.362 0.000 0.699 109 V HN 0.767 nan 8.190 nan 0.000 0.463 110 Y N 0.707 121.067 120.300 0.100 0.000 2.475 110 Y HA 0.331 4.880 4.550 -0.002 0.000 0.289 110 Y C 1.565 177.710 175.900 0.408 0.000 1.121 110 Y CA 0.071 58.237 58.100 0.110 0.000 1.257 110 Y CB -0.153 38.267 38.460 -0.067 0.000 1.026 110 Y HN 0.161 nan 8.280 nan 0.000 0.555 111 R N 0.446 121.182 120.500 0.392 0.000 3.266 111 R HA -0.264 4.077 4.340 0.002 0.000 0.245 111 R C 0.807 177.250 176.300 0.239 0.000 0.941 111 R CA 0.535 56.809 56.100 0.291 0.000 0.638 111 R CB -2.361 28.115 30.300 0.292 0.000 1.019 111 R HN 0.516 nan 8.270 nan 0.000 0.462 112 I N 0.152 120.793 120.570 0.119 0.000 2.113 112 I HA -0.389 3.783 4.170 0.002 0.000 0.242 112 I C 2.626 178.293 176.117 -0.750 0.000 1.064 112 I CA 2.091 63.166 61.300 -0.376 0.000 1.320 112 I CB -0.414 37.577 38.000 -0.015 0.000 1.028 112 I HN 0.558 nan 8.210 nan 0.000 0.406 113 A N -0.028 122.397 122.820 -0.658 0.000 2.076 113 A HA -0.225 4.097 4.320 0.002 0.000 0.220 113 A C 2.148 179.494 177.584 -0.397 0.000 1.160 113 A CA 1.653 53.219 52.037 -0.786 0.000 0.653 113 A CB -0.620 17.638 19.000 -1.238 0.000 0.801 113 A HN 0.526 nan 8.150 nan 0.000 0.455 114 E N -1.174 118.877 120.200 -0.248 0.000 2.274 114 E HA -0.129 4.222 4.350 0.002 0.000 0.194 114 E C 1.613 178.274 176.600 0.103 0.000 0.996 114 E CA 1.221 57.612 56.400 -0.016 0.000 0.840 114 E CB -0.103 29.683 29.700 0.143 0.000 0.772 114 E HN 1.071 nan 8.360 nan 0.000 0.491 115 W N -1.215 120.108 121.300 0.038 0.000 2.977 115 W HA 0.487 5.147 4.660 -0.000 0.000 0.236 115 W C 0.197 176.761 176.519 0.075 0.000 1.053 115 W CA -0.221 57.158 57.345 0.056 0.000 1.375 115 W CB -0.001 29.506 29.460 0.079 0.000 0.814 115 W HN -0.198 nan 8.180 nan 0.000 0.713 116 A N 3.143 125.626 122.820 -0.563 0.000 2.347 116 A HA 0.199 4.520 4.320 0.002 0.000 0.287 116 A C 1.044 178.574 177.584 -0.090 0.000 1.199 116 A CA 0.071 51.895 52.037 -0.356 0.000 0.851 116 A CB 0.213 18.769 19.000 -0.740 0.000 1.118 116 A HN 0.188 nan 8.150 nan 0.000 0.525 117 D N 1.892 122.309 120.400 0.028 0.000 2.144 117 D HA -0.065 4.577 4.640 0.002 0.000 0.199 117 D C 0.433 176.733 176.300 0.001 0.000 0.984 117 D CA 1.587 55.602 54.000 0.024 0.000 0.834 117 D CB 0.161 40.979 40.800 0.029 0.000 0.955 117 D HN 0.599 nan 8.370 nan 0.000 0.465 118 I N -0.962 119.616 120.570 0.014 0.000 2.828 118 I HA 0.240 4.411 4.170 0.002 0.000 0.302 118 I C 0.036 176.220 176.117 0.111 0.000 1.101 118 I CA -0.418 60.846 61.300 -0.059 0.000 1.031 118 I CB 2.760 40.619 38.000 -0.236 0.000 1.231 118 I HN -0.242 nan 8.210 nan 0.000 0.427 119 T N 2.319 116.890 114.554 0.028 0.000 2.671 119 T HA 0.553 4.905 4.350 0.002 0.000 0.300 119 T C -1.946 172.808 174.700 0.090 0.000 1.238 119 T CA -0.614 61.629 62.100 0.239 0.000 1.020 119 T CB 1.561 70.584 68.868 0.258 0.000 1.503 119 T HN 0.818 nan 8.240 nan 0.000 0.497 120 N N 0.174 118.996 118.700 0.204 0.000 2.647 120 N HA 0.830 5.571 4.740 0.002 0.000 0.266 120 N C -1.545 174.019 175.510 0.089 0.000 1.373 120 N CA -0.703 52.386 53.050 0.064 0.000 0.807 120 N CB 1.562 40.113 38.487 0.106 0.000 1.513 120 N HN 0.927 nan 8.380 nan 0.000 0.505 121 A N -0.792 122.018 122.820 -0.017 0.000 2.594 121 A HA 0.522 4.844 4.320 0.002 0.000 0.295 121 A C -1.535 176.013 177.584 -0.060 0.000 1.071 121 A CA -0.730 51.322 52.037 0.025 0.000 0.685 121 A CB 0.938 19.978 19.000 0.067 0.000 1.285 121 A HN 0.722 nan 8.150 nan 0.000 0.405 122 H N 0.292 119.425 119.070 0.105 0.000 2.562 122 H HA 0.328 4.886 4.556 0.003 0.000 0.352 122 H C 1.484 176.867 175.328 0.092 0.000 1.125 122 H CA 0.935 57.059 56.048 0.127 0.000 1.379 122 H CB 1.739 31.588 29.762 0.145 0.000 1.464 122 H HN 0.871 nan 8.280 nan 0.000 0.563 123 G N 1.863 110.784 108.800 0.203 0.000 2.511 123 G HA2 -0.152 3.809 3.960 0.002 0.000 0.217 123 G HA3 -0.152 3.809 3.960 0.002 0.000 0.217 123 G C 1.629 176.482 174.900 -0.077 0.000 1.133 123 G CA 0.393 45.480 45.100 -0.022 0.000 0.792 123 G HN 0.490 nan 8.290 nan 0.000 0.539 124 V N 1.751 121.716 119.914 0.086 0.000 2.370 124 V HA -0.232 3.890 4.120 0.002 0.000 0.252 124 V C 3.004 179.130 176.094 0.052 0.000 1.068 124 V CA 2.388 64.754 62.300 0.110 0.000 1.061 124 V CB -0.198 31.792 31.823 0.278 0.000 0.656 124 V HN 0.378 nan 8.190 nan 0.000 0.455 125 V N -1.131 118.822 119.914 0.065 0.000 3.380 125 V HA 0.494 4.616 4.120 0.002 0.000 0.268 125 V C 1.091 177.195 176.094 0.017 0.000 1.168 125 V CA 0.704 63.032 62.300 0.046 0.000 1.156 125 V CB -1.470 30.391 31.823 0.063 0.000 0.785 125 V HN 1.274 nan 8.190 nan 0.000 0.487 126 G N 0.587 109.383 108.800 -0.006 0.000 2.661 126 G HA2 -0.109 3.853 3.960 0.002 0.000 0.685 126 G HA3 -0.109 3.853 3.960 0.002 0.000 0.685 126 G C -1.350 173.543 174.900 -0.012 0.000 1.298 126 G CA -0.194 44.895 45.100 -0.018 0.000 0.855 126 G HN 0.293 nan 8.290 nan 0.000 0.560 127 P HA -0.067 nan 4.420 nan 0.000 0.223 127 P C 1.854 179.154 177.300 0.000 0.000 1.144 127 P CA 1.898 64.996 63.100 -0.003 0.000 0.783 127 P CB -0.341 31.360 31.700 0.001 0.000 0.771 128 G N 0.488 109.287 108.800 -0.002 0.000 2.479 128 G HA2 -0.249 3.712 3.960 0.002 0.000 0.220 128 G HA3 -0.249 3.712 3.960 0.002 0.000 0.220 128 G C 1.433 176.326 174.900 -0.012 0.000 1.115 128 G CA 0.278 45.375 45.100 -0.006 0.000 0.757 128 G HN 0.266 nan 8.290 nan 0.000 0.560 129 I N 0.514 121.081 120.570 -0.005 0.000 2.394 129 I HA -0.060 4.112 4.170 0.002 0.000 0.251 129 I C 2.627 178.734 176.117 -0.017 0.000 1.136 129 I CA 0.773 62.064 61.300 -0.015 0.000 1.425 129 I CB -0.030 37.976 38.000 0.010 0.000 1.079 129 I HN 0.042 nan 8.210 nan 0.000 0.425 130 V N 0.609 120.533 119.914 0.015 0.000 2.244 130 V HA -0.235 3.887 4.120 0.002 0.000 0.244 130 V C 2.692 178.791 176.094 0.009 0.000 1.042 130 V CA 1.996 64.344 62.300 0.079 0.000 1.006 130 V CB -1.216 30.659 31.823 0.087 0.000 0.641 130 V HN 0.643 nan 8.190 nan 0.000 0.446 131 S N 0.933 116.614 115.700 -0.031 0.000 2.382 131 S HA -0.104 4.368 4.470 0.002 0.000 0.228 131 S C 2.083 176.612 174.600 -0.119 0.000 1.027 131 S CA 1.424 59.573 58.200 -0.085 0.000 0.991 131 S CB -1.009 62.163 63.200 -0.048 0.000 0.823 131 S HN 0.553 nan 8.310 nan 0.000 0.469 132 G N 2.044 110.792 108.800 -0.085 0.000 2.404 132 G HA2 -0.010 3.952 3.960 0.002 0.000 0.215 132 G HA3 -0.010 3.952 3.960 0.002 0.000 0.215 132 G C 1.468 176.300 174.900 -0.113 0.000 1.174 132 G CA 0.849 45.898 45.100 -0.085 0.000 0.780 132 G HN 0.495 nan 8.290 nan 0.000 0.537 133 L N 0.174 121.311 121.223 -0.144 0.000 2.141 133 L HA -0.009 4.332 4.340 0.002 0.000 0.209 133 L C 2.794 179.534 176.870 -0.216 0.000 1.094 133 L CA 1.290 56.028 54.840 -0.172 0.000 0.763 133 L CB -0.300 41.584 42.059 -0.293 0.000 0.908 133 L HN 0.236 nan 8.230 nan 0.000 0.437 134 K N 0.616 120.655 120.400 -0.602 0.000 2.026 134 K HA -0.243 4.078 4.320 0.002 0.000 0.208 134 K C 2.201 178.512 176.600 -0.482 0.000 1.048 134 K CA 1.866 57.458 56.287 -1.160 0.000 0.929 134 K CB -0.041 31.815 32.500 -1.073 0.000 0.713 134 K HN 0.471 nan 8.250 nan 0.000 0.439 135 Q N -0.425 119.211 119.800 -0.273 0.000 2.167 135 Q HA -0.064 4.277 4.340 0.002 0.000 0.202 135 Q C 1.925 177.872 176.000 -0.089 0.000 0.970 135 Q CA 1.180 56.893 55.803 -0.151 0.000 0.855 135 Q CB -0.241 28.434 28.738 -0.105 0.000 0.911 135 Q HN 0.288 nan 8.270 nan 0.000 0.438 136 A N 1.804 124.596 122.820 -0.046 0.000 1.898 136 A HA 0.001 4.323 4.320 0.002 0.000 0.216 136 A C 2.449 180.026 177.584 -0.012 0.000 1.181 136 A CA 1.637 53.680 52.037 0.011 0.000 0.620 136 A CB -0.910 18.167 19.000 0.128 0.000 0.819 136 A HN 0.530 nan 8.150 nan 0.000 0.442 137 A N -0.134 122.721 122.820 0.060 0.000 1.902 137 A HA -0.174 4.147 4.320 0.002 0.000 0.217 137 A C 1.901 179.470 177.584 -0.025 0.000 1.181 137 A CA 1.645 53.704 52.037 0.037 0.000 0.623 137 A CB -0.582 18.558 19.000 0.233 0.000 0.818 137 A HN 0.626 nan 8.150 nan 0.000 0.443 138 E N -0.279 119.888 120.200 -0.054 0.000 2.118 138 E HA -0.212 4.140 4.350 0.002 0.000 0.195 138 E C 1.945 178.522 176.600 -0.040 0.000 0.992 138 E CA 1.413 57.783 56.400 -0.049 0.000 0.804 138 E CB -0.162 29.493 29.700 -0.074 0.000 0.741 138 E HN 0.752 nan 8.360 nan 0.000 0.458 139 E N 0.139 120.312 120.200 -0.045 0.000 2.152 139 E HA -0.129 4.222 4.350 0.002 0.000 0.192 139 E C 2.313 178.891 176.600 -0.037 0.000 0.983 139 E CA 1.310 57.688 56.400 -0.037 0.000 0.818 139 E CB 0.134 29.813 29.700 -0.036 0.000 0.758 139 E HN 0.246 nan 8.360 nan 0.000 0.467 140 V N -2.051 117.831 119.914 -0.053 0.000 2.725 140 V HA 0.085 4.207 4.120 0.002 0.000 0.247 140 V C 0.999 177.070 176.094 -0.038 0.000 1.058 140 V CA 0.949 63.216 62.300 -0.056 0.000 1.080 140 V CB 0.528 32.288 31.823 -0.105 0.000 0.713 140 V HN 0.079 nan 8.190 nan 0.000 0.465 141 T N -1.498 113.037 114.554 -0.033 0.000 2.821 141 T HA 0.498 4.849 4.350 0.002 0.000 0.306 141 T C -0.309 174.390 174.700 -0.003 0.000 1.313 141 T CA -0.474 61.618 62.100 -0.014 0.000 1.012 141 T CB 2.145 71.006 68.868 -0.012 0.000 1.298 141 T HN 0.084 nan 8.240 nan 0.000 0.502 142 K N 0.846 121.248 120.400 0.005 0.000 2.367 142 K HA 0.339 4.660 4.320 0.002 0.000 0.194 142 K C 0.455 177.067 176.600 0.020 0.000 1.027 142 K CA 0.088 56.381 56.287 0.010 0.000 1.075 142 K CB 0.316 32.821 32.500 0.008 0.000 0.845 142 K HN 0.429 nan 8.250 nan 0.000 0.529 143 E N 1.392 121.604 120.200 0.021 0.000 2.398 143 E HA 0.063 4.415 4.350 0.002 0.000 0.263 143 E C -2.329 174.295 176.600 0.041 0.000 1.046 143 E CA -2.085 54.331 56.400 0.027 0.000 0.908 143 E CB -0.070 29.645 29.700 0.024 0.000 0.963 143 E HN -0.056 nan 8.360 nan 0.000 0.431 144 P HA 0.025 nan 4.420 nan 0.000 0.264 144 P C -0.319 177.022 177.300 0.068 0.000 1.193 144 P CA 0.544 63.678 63.100 0.057 0.000 0.763 144 P CB 0.567 32.288 31.700 0.036 0.000 0.810 145 R N 1.896 122.472 120.500 0.127 0.000 2.744 145 R HA 0.829 5.170 4.340 0.002 0.000 0.279 145 R C -0.060 176.294 176.300 0.089 0.000 0.977 145 R CA -0.753 55.443 56.100 0.159 0.000 0.906 145 R CB 2.561 33.046 30.300 0.309 0.000 1.197 145 R HN 0.647 nan 8.270 nan 0.000 0.463 146 G N 0.668 109.368 108.800 -0.168 0.000 2.690 146 G HA2 0.590 4.552 3.960 0.002 0.000 0.291 146 G HA3 0.590 4.552 3.960 0.002 0.000 0.291 146 G C -2.029 172.424 174.900 -0.745 0.000 1.403 146 G CA -0.419 44.346 45.100 -0.558 0.000 0.864 146 G HN 0.327 nan 8.290 nan 0.000 0.480 147 L N -0.044 120.611 121.223 -0.947 0.000 2.381 147 L HA 0.783 5.124 4.340 0.002 0.000 0.268 147 L C -1.103 175.459 176.870 -0.514 0.000 0.997 147 L CA -0.765 53.658 54.840 -0.695 0.000 0.818 147 L CB 1.920 43.515 42.059 -0.774 0.000 1.310 147 L HN 0.451 nan 8.230 nan 0.000 0.416 148 L N 5.104 126.071 121.223 -0.425 0.000 2.322 148 L HA 0.531 4.873 4.340 0.002 0.000 0.281 148 L C -0.410 176.272 176.870 -0.314 0.000 1.014 148 L CA -0.627 53.963 54.840 -0.418 0.000 0.815 148 L CB 1.753 43.551 42.059 -0.435 0.000 1.247 148 L HN 0.551 nan 8.230 nan 0.000 0.421 149 M N 4.024 123.394 119.600 -0.383 0.000 2.342 149 M HA 0.421 4.902 4.480 0.002 0.000 0.332 149 M C -0.418 175.901 176.300 0.033 0.000 1.166 149 M CA -0.437 54.756 55.300 -0.179 0.000 1.086 149 M CB 1.445 33.922 32.600 -0.205 0.000 1.541 149 M HN 0.395 nan 8.290 nan 0.000 0.462 150 L N 1.883 123.130 121.223 0.041 0.000 2.335 150 L HA 0.411 4.753 4.340 0.002 0.000 0.268 150 L C 0.896 177.877 176.870 0.185 0.000 1.037 150 L CA -0.369 54.512 54.840 0.068 0.000 0.895 150 L CB 0.692 42.682 42.059 -0.115 0.000 1.266 150 L HN 0.902 nan 8.230 nan 0.000 0.439 151 A N 2.459 125.378 122.820 0.165 0.000 2.044 151 A HA 0.095 4.417 4.320 0.002 0.000 0.213 151 A C 0.734 178.406 177.584 0.146 0.000 1.169 151 A CA 0.560 52.671 52.037 0.123 0.000 0.724 151 A CB 0.256 19.161 19.000 -0.158 0.000 0.840 151 A HN 0.653 nan 8.150 nan 0.000 0.463 152 E N 0.080 120.316 120.200 0.059 0.000 2.274 152 E HA 0.545 4.896 4.350 0.002 0.000 0.269 152 E C -1.588 175.023 176.600 0.017 0.000 0.891 152 E CA -0.475 55.938 56.400 0.022 0.000 0.784 152 E CB 1.159 30.845 29.700 -0.024 0.000 1.225 152 E HN 0.318 nan 8.360 nan 0.000 0.412 153 L N 2.614 123.834 121.223 -0.005 0.000 2.360 153 L HA 0.368 4.709 4.340 0.002 0.000 0.271 153 L C 1.186 178.051 176.870 -0.009 0.000 1.057 153 L CA -0.443 54.401 54.840 0.006 0.000 0.803 153 L CB 1.670 43.731 42.059 0.004 0.000 1.207 153 L HN 0.633 nan 8.230 nan 0.000 0.445 154 S N -1.369 114.333 115.700 0.003 0.000 2.540 154 S HA 0.056 4.527 4.470 0.002 0.000 0.218 154 S C 0.604 175.200 174.600 -0.007 0.000 0.977 154 S CA -0.762 57.437 58.200 -0.002 0.000 0.918 154 S CB -0.495 62.710 63.200 0.007 0.000 0.806 154 S HN 0.707 nan 8.310 nan 0.000 0.496 155 C N 3.388 122.683 119.300 -0.009 0.000 2.652 155 C HA 0.562 5.024 4.460 0.002 0.000 0.412 155 C C 0.679 175.655 174.990 -0.024 0.000 1.294 155 C CA -1.690 57.319 59.018 -0.014 0.000 2.127 155 C CB -0.368 27.364 27.740 -0.014 0.000 2.691 155 C HN 0.656 nan 8.230 nan 0.000 0.615 156 K N 2.209 122.596 120.400 -0.022 0.000 2.484 156 K HA 0.390 4.711 4.320 0.002 0.000 0.280 156 K C 1.022 177.603 176.600 -0.032 0.000 1.013 156 K CA 0.587 56.860 56.287 -0.024 0.000 1.029 156 K CB -0.372 32.117 32.500 -0.020 0.000 0.902 156 K HN 1.980 nan 8.250 nan 0.000 0.481 157 G N 2.019 110.798 108.800 -0.034 0.000 2.155 157 G HA2 -0.367 3.594 3.960 0.002 0.000 0.257 157 G HA3 -0.367 3.594 3.960 0.002 0.000 0.257 157 G C 0.189 175.055 174.900 -0.057 0.000 0.983 157 G CA 0.428 45.504 45.100 -0.040 0.000 0.676 157 G HN 1.071 nan 8.290 nan 0.000 0.528 158 S N -0.836 114.825 115.700 -0.065 0.000 2.576 158 S HA 0.471 4.943 4.470 0.002 0.000 0.272 158 S C 1.177 175.702 174.600 -0.126 0.000 1.352 158 S CA 0.088 58.230 58.200 -0.098 0.000 1.021 158 S CB 1.072 64.215 63.200 -0.096 0.000 0.887 158 S HN 0.641 nan 8.310 nan 0.000 0.542 159 L N 0.697 121.807 121.223 -0.189 0.000 2.741 159 L HA 0.311 4.652 4.340 0.002 0.000 0.237 159 L C 1.178 177.843 176.870 -0.343 0.000 1.178 159 L CA -0.243 54.474 54.840 -0.204 0.000 0.973 159 L CB -0.628 41.330 42.059 -0.169 0.000 1.255 159 L HN 0.853 nan 8.230 nan 0.000 0.498 160 A N 1.316 123.899 122.820 -0.395 0.000 2.981 160 A HA 0.324 4.645 4.320 0.002 0.000 0.280 160 A C 1.080 178.591 177.584 -0.121 0.000 1.743 160 A CA -0.207 51.554 52.037 -0.461 0.000 1.430 160 A CB -0.871 17.942 19.000 -0.312 0.000 1.085 160 A HN 0.417 nan 8.150 nan 0.000 0.597 161 T N -1.486 113.048 114.554 -0.033 0.000 2.698 161 T HA 0.395 4.746 4.350 0.002 0.000 0.295 161 T C 1.601 176.343 174.700 0.070 0.000 1.007 161 T CA 0.082 62.198 62.100 0.026 0.000 0.980 161 T CB 0.794 69.686 68.868 0.040 0.000 1.036 161 T HN 0.550 nan 8.240 nan 0.000 0.526 162 G N -0.789 108.036 108.800 0.042 0.000 2.418 162 G HA2 -0.193 3.768 3.960 0.002 0.000 0.217 162 G HA3 -0.193 3.768 3.960 0.002 0.000 0.217 162 G C 1.335 176.263 174.900 0.047 0.000 1.158 162 G CA 0.931 46.051 45.100 0.033 0.000 0.771 162 G HN 0.932 nan 8.290 nan 0.000 0.545 163 E N -0.784 119.451 120.200 0.058 0.000 2.072 163 E HA -0.186 4.166 4.350 0.002 0.000 0.191 163 E C 2.062 178.705 176.600 0.072 0.000 0.985 163 E CA 0.736 57.167 56.400 0.052 0.000 0.801 163 E CB -0.303 29.427 29.700 0.049 0.000 0.750 163 E HN 0.509 nan 8.360 nan 0.000 0.452 164 Y N 1.384 121.676 120.300 -0.012 0.000 2.181 164 Y HA -0.206 4.345 4.550 0.002 0.000 0.288 164 Y C 2.336 178.224 175.900 -0.019 0.000 1.146 164 Y CA 2.230 60.325 58.100 -0.008 0.000 1.164 164 Y CB -0.541 37.917 38.460 -0.004 0.000 0.982 164 Y HN 0.011 nan 8.280 nan 0.000 0.515 165 T N 0.680 115.357 114.554 0.205 0.000 2.746 165 T HA -0.184 4.167 4.350 0.002 0.000 0.267 165 T C 1.767 176.433 174.700 -0.057 0.000 1.039 165 T CA 1.920 64.060 62.100 0.068 0.000 1.142 165 T CB -0.175 68.704 68.868 0.018 0.000 0.866 165 T HN 0.329 nan 8.240 nan 0.000 0.444 166 K N 0.582 120.958 120.400 -0.039 0.000 2.057 166 K HA -0.035 4.287 4.320 0.002 0.000 0.207 166 K C 2.659 179.216 176.600 -0.070 0.000 1.049 166 K CA 1.247 57.504 56.287 -0.050 0.000 0.931 166 K CB -0.526 31.962 32.500 -0.021 0.000 0.714 166 K HN 0.376 nan 8.250 nan 0.000 0.440 167 G N 0.691 109.431 108.800 -0.100 0.000 2.422 167 G HA2 -0.241 3.721 3.960 0.002 0.000 0.218 167 G HA3 -0.241 3.721 3.960 0.002 0.000 0.218 167 G C 1.461 176.264 174.900 -0.161 0.000 1.146 167 G CA 1.298 46.316 45.100 -0.136 0.000 0.769 167 G HN 0.229 nan 8.290 nan 0.000 0.547 168 T N 0.650 115.079 114.554 -0.208 0.000 2.857 168 T HA -0.044 4.307 4.350 0.002 0.000 0.266 168 T C 2.545 177.226 174.700 -0.031 0.000 1.048 168 T CA 0.967 62.983 62.100 -0.141 0.000 1.139 168 T CB -0.107 68.692 68.868 -0.115 0.000 0.874 168 T HN 0.071 nan 8.240 nan 0.000 0.455 169 V N 2.212 122.089 119.914 -0.062 0.000 2.407 169 V HA -0.154 3.967 4.120 0.002 0.000 0.248 169 V C 2.295 178.379 176.094 -0.016 0.000 1.055 169 V CA 1.584 63.854 62.300 -0.050 0.000 1.049 169 V CB -0.503 31.236 31.823 -0.140 0.000 0.662 169 V HN 0.433 nan 8.190 nan 0.000 0.455 170 D N -0.021 120.366 120.400 -0.022 0.000 2.144 170 D HA -0.084 4.557 4.640 0.002 0.000 0.200 170 D C 2.085 178.384 176.300 -0.001 0.000 0.978 170 D CA 1.189 55.188 54.000 -0.002 0.000 0.833 170 D CB -0.068 40.729 40.800 -0.005 0.000 0.961 170 D HN 0.398 nan 8.370 nan 0.000 0.470 171 I N 1.209 121.765 120.570 -0.023 0.000 2.315 171 I HA -0.230 3.942 4.170 0.002 0.000 0.248 171 I C 2.484 178.592 176.117 -0.015 0.000 1.117 171 I CA 0.822 62.111 61.300 -0.019 0.000 1.404 171 I CB -0.141 37.834 38.000 -0.042 0.000 1.071 171 I HN -0.086 nan 8.210 nan 0.000 0.419 172 A N 0.817 123.606 122.820 -0.052 0.000 1.933 172 A HA -0.211 4.111 4.320 0.002 0.000 0.218 172 A C 2.235 179.843 177.584 0.041 0.000 1.175 172 A CA 1.510 53.474 52.037 -0.121 0.000 0.628 172 A CB -0.419 18.341 19.000 -0.401 0.000 0.814 172 A HN 0.329 nan 8.150 nan 0.000 0.444 173 K N 0.635 121.056 120.400 0.035 0.000 2.442 173 K HA -0.077 4.245 4.320 0.002 0.000 0.198 173 K C 2.100 178.821 176.600 0.201 0.000 1.042 173 K CA 1.122 57.416 56.287 0.012 0.000 0.958 173 K CB -0.135 32.290 32.500 -0.125 0.000 0.766 173 K HN 0.678 nan 8.250 nan 0.000 0.474 174 S N 0.536 116.314 115.700 0.131 0.000 2.447 174 S HA -0.134 4.338 4.470 0.002 0.000 0.233 174 S C 0.514 175.204 174.600 0.150 0.000 1.006 174 S CA 0.930 59.205 58.200 0.125 0.000 0.957 174 S CB 0.107 63.351 63.200 0.073 0.000 0.773 174 S HN 0.143 nan 8.310 nan 0.000 0.507 175 D N 0.706 121.217 120.400 0.186 0.000 2.337 175 D HA 0.185 4.826 4.640 0.002 0.000 0.238 175 D C 0.540 176.989 176.300 0.247 0.000 1.331 175 D CA -0.425 53.691 54.000 0.194 0.000 0.967 175 D CB 1.114 42.017 40.800 0.171 0.000 1.382 175 D HN 0.355 nan 8.370 nan 0.000 0.549 176 K N 1.149 121.712 120.400 0.273 0.000 2.365 176 K HA -0.051 4.271 4.320 0.002 0.000 0.199 176 K C 0.171 176.902 176.600 0.219 0.000 1.045 176 K CA 0.655 57.111 56.287 0.282 0.000 0.962 176 K CB 0.432 33.035 32.500 0.171 0.000 0.759 176 K HN 0.040 nan 8.250 nan 0.000 0.469 177 D N 0.218 120.734 120.400 0.193 0.000 2.234 177 D HA -0.034 4.608 4.640 0.002 0.000 0.205 177 D C 1.184 177.645 176.300 0.267 0.000 0.962 177 D CA 0.740 54.857 54.000 0.195 0.000 0.855 177 D CB 0.018 40.906 40.800 0.145 0.000 0.951 177 D HN 0.315 nan 8.370 nan 0.000 0.500 178 F N 0.140 120.131 119.950 0.069 0.000 2.592 178 F HA 0.145 4.673 4.527 0.001 0.000 0.280 178 F C 0.395 176.196 175.800 0.002 0.000 1.083 178 F CA -0.048 57.967 58.000 0.026 0.000 1.365 178 F CB 0.849 39.850 39.000 0.001 0.000 1.100 178 F HN -0.381 nan 8.300 nan 0.000 0.633 179 V N 4.446 124.362 119.914 0.003 0.000 2.389 179 V HA 0.038 4.160 4.120 0.002 0.000 0.264 179 V C 1.146 177.213 176.094 -0.045 0.000 1.049 179 V CA -0.012 62.193 62.300 -0.159 0.000 0.932 179 V CB 0.625 32.383 31.823 -0.108 0.000 1.011 179 V HN 0.373 nan 8.190 nan 0.000 0.475 180 I N 2.006 122.474 120.570 -0.170 0.000 3.603 180 I HA 0.630 4.801 4.170 0.002 0.000 0.297 180 I C 0.845 176.960 176.117 -0.003 0.000 1.269 180 I CA 0.692 61.972 61.300 -0.034 0.000 1.361 180 I CB 0.220 38.096 38.000 -0.206 0.000 1.063 180 I HN 0.658 nan 8.210 nan 0.000 0.448 181 G N 0.834 109.441 108.800 -0.321 0.000 2.404 181 G HA2 0.336 4.297 3.960 0.002 0.000 0.253 181 G HA3 0.336 4.297 3.960 0.002 0.000 0.253 181 G C -1.674 172.668 174.900 -0.929 0.000 1.253 181 G CA -0.732 44.086 45.100 -0.470 0.000 0.917 181 G HN 0.107 nan 8.290 nan 0.000 0.480 182 F N -0.649 119.175 119.950 -0.211 0.000 2.643 182 F HA 0.691 5.219 4.527 0.001 0.000 0.314 182 F C -0.208 175.515 175.800 -0.129 0.000 1.096 182 F CA -1.059 56.818 58.000 -0.204 0.000 0.953 182 F CB 2.012 40.878 39.000 -0.223 0.000 1.345 182 F HN 0.183 nan 8.300 nan 0.000 0.468 183 I N 2.505 123.143 120.570 0.113 0.000 2.291 183 I HA 0.635 4.807 4.170 0.002 0.000 0.290 183 I C -0.022 176.147 176.117 0.086 0.000 1.050 183 I CA -0.103 61.243 61.300 0.076 0.000 1.245 183 I CB 0.029 38.076 38.000 0.078 0.000 1.405 183 I HN 0.699 nan 8.210 nan 0.000 0.478 184 A N 6.488 129.352 122.820 0.074 0.000 2.593 184 A HA 0.616 4.937 4.320 0.002 0.000 0.290 184 A C 0.089 177.697 177.584 0.039 0.000 1.126 184 A CA -0.373 51.686 52.037 0.036 0.000 0.695 184 A CB 1.736 20.732 19.000 -0.006 0.000 1.290 184 A HN 0.477 nan 8.150 nan 0.000 0.414 185 Q N -0.789 119.023 119.800 0.021 0.000 2.282 185 Q HA 0.154 4.495 4.340 0.002 0.000 0.206 185 Q C -0.290 175.729 176.000 0.032 0.000 0.878 185 Q CA 0.570 56.390 55.803 0.029 0.000 0.944 185 Q CB 0.536 29.286 28.738 0.020 0.000 1.100 185 Q HN 0.685 nan 8.270 nan 0.000 0.509 186 R N -1.725 118.790 120.500 0.026 0.000 2.733 186 R HA 0.372 4.713 4.340 0.002 0.000 0.272 186 R C -1.385 174.942 176.300 0.045 0.000 1.029 186 R CA -0.863 55.258 56.100 0.034 0.000 0.888 186 R CB -0.191 30.120 30.300 0.018 0.000 1.251 186 R HN -0.234 nan 8.270 nan 0.000 0.464 187 D N 0.302 120.742 120.400 0.067 0.000 2.493 187 D HA 0.076 4.718 4.640 0.002 0.000 0.240 187 D C 0.160 176.509 176.300 0.081 0.000 1.142 187 D CA 0.222 54.283 54.000 0.102 0.000 0.872 187 D CB 0.630 41.491 40.800 0.101 0.000 1.173 187 D HN 0.491 nan 8.370 nan 0.000 0.467 188 M N 2.808 122.490 119.600 0.138 0.000 2.419 188 M HA 0.237 4.718 4.480 0.002 0.000 0.252 188 M C 1.204 177.680 176.300 0.293 0.000 1.143 188 M CA 0.194 55.547 55.300 0.088 0.000 0.985 188 M CB -0.612 31.897 32.600 -0.153 0.000 1.489 188 M HN 0.672 nan 8.290 nan 0.000 0.484 189 G N 1.231 110.193 108.800 0.269 0.000 2.566 189 G HA2 -0.178 3.783 3.960 0.002 0.000 0.280 189 G HA3 -0.178 3.783 3.960 0.002 0.000 0.280 189 G C 0.740 175.791 174.900 0.252 0.000 1.225 189 G CA 0.489 45.725 45.100 0.227 0.000 0.966 189 G HN 0.938 nan 8.290 nan 0.000 0.560 190 G N -2.143 106.731 108.800 0.124 0.000 2.217 190 G HA2 -0.288 3.673 3.960 0.002 0.000 0.246 190 G HA3 -0.288 3.673 3.960 0.002 0.000 0.246 190 G C 1.186 176.005 174.900 -0.135 0.000 0.990 190 G CA 1.267 46.275 45.100 -0.153 0.000 0.627 190 G HN 1.113 nan 8.290 nan 0.000 0.522 191 R N 0.297 120.754 120.500 -0.072 0.000 2.152 191 R HA 0.001 4.342 4.340 0.002 0.000 0.232 191 R C 1.669 177.934 176.300 -0.059 0.000 1.117 191 R CA 1.432 57.486 56.100 -0.076 0.000 0.981 191 R CB -0.213 30.066 30.300 -0.035 0.000 0.870 191 R HN 0.351 nan 8.270 nan 0.000 0.451 192 D N 0.392 120.781 120.400 -0.018 0.000 2.269 192 D HA -0.093 4.548 4.640 0.002 0.000 0.208 192 D C 0.899 177.193 176.300 -0.010 0.000 0.963 192 D CA 1.052 55.046 54.000 -0.010 0.000 0.864 192 D CB 0.112 40.920 40.800 0.014 0.000 0.936 192 D HN 0.344 nan 8.370 nan 0.000 0.505 193 E N -0.741 119.469 120.200 0.017 0.000 2.476 193 E HA 0.287 4.638 4.350 0.002 0.000 0.196 193 E C 0.823 177.324 176.600 -0.165 0.000 1.029 193 E CA 0.098 56.519 56.400 0.035 0.000 0.896 193 E CB 0.873 30.717 29.700 0.241 0.000 1.012 193 E HN 0.189 nan 8.360 nan 0.000 0.475 194 G N 1.152 109.813 108.800 -0.232 0.000 2.141 194 G HA2 -0.266 3.696 3.960 0.002 0.000 0.231 194 G HA3 -0.266 3.696 3.960 0.002 0.000 0.231 194 G C -0.388 174.140 174.900 -0.619 0.000 0.984 194 G CA -0.288 44.573 45.100 -0.399 0.000 0.660 194 G HN 0.217 nan 8.290 nan 0.000 0.525 195 Y N 0.306 120.360 120.300 -0.410 0.000 2.361 195 Y HA 0.600 5.151 4.550 0.003 0.000 0.332 195 Y C 0.105 175.623 175.900 -0.636 0.000 1.101 195 Y CA -1.023 56.672 58.100 -0.675 0.000 1.137 195 Y CB 1.826 39.517 38.460 -1.283 0.000 1.207 195 Y HN 0.054 nan 8.280 nan 0.000 0.463 196 D N 3.086 123.270 120.400 -0.360 0.000 2.432 196 D HA 0.143 4.785 4.640 0.002 0.000 0.265 196 D C -1.420 175.024 176.300 0.239 0.000 1.160 196 D CA -0.433 53.520 54.000 -0.078 0.000 0.911 196 D CB 0.213 40.983 40.800 -0.050 0.000 1.052 196 D HN 0.321 nan 8.370 nan 0.000 0.508 197 W N 3.233 124.721 121.300 0.314 0.000 2.315 197 W HA 0.369 5.031 4.660 0.004 0.000 0.316 197 W C 0.287 176.969 176.519 0.272 0.000 1.211 197 W CA -0.874 56.639 57.345 0.279 0.000 1.201 197 W CB 0.593 30.219 29.460 0.277 0.000 1.184 197 W HN 0.207 nan 8.180 nan 0.000 0.544 198 L N 5.010 126.471 121.223 0.397 0.000 2.319 198 L HA 0.222 4.563 4.340 0.002 0.000 0.280 198 L C 0.087 177.065 176.870 0.180 0.000 1.099 198 L CA -0.406 54.554 54.840 0.201 0.000 0.828 198 L CB 0.397 42.396 42.059 -0.100 0.000 1.150 198 L HN 0.080 nan 8.230 nan 0.000 0.442 199 I N 5.295 125.987 120.570 0.204 0.000 2.328 199 I HA 0.323 4.494 4.170 0.002 0.000 0.287 199 I C -0.009 176.171 176.117 0.105 0.000 1.012 199 I CA -0.217 61.190 61.300 0.177 0.000 1.195 199 I CB 1.205 39.327 38.000 0.203 0.000 1.350 199 I HN 0.593 nan 8.210 nan 0.000 0.464 200 M N 5.755 125.390 119.600 0.058 0.000 2.149 200 M HA 0.367 4.848 4.480 0.002 0.000 0.342 200 M C -0.277 176.062 176.300 0.064 0.000 1.068 200 M CA -0.284 55.038 55.300 0.038 0.000 0.991 200 M CB 1.654 34.243 32.600 -0.019 0.000 1.596 200 M HN 0.379 nan 8.290 nan 0.000 0.439 201 T N 4.975 119.571 114.554 0.071 0.000 2.770 201 T HA 0.541 4.893 4.350 0.002 0.000 0.283 201 T C -2.434 172.304 174.700 0.064 0.000 0.988 201 T CA -1.160 60.981 62.100 0.069 0.000 0.957 201 T CB 1.389 70.302 68.868 0.074 0.000 0.930 201 T HN 0.422 nan 8.240 nan 0.000 0.443 202 P HA 0.460 nan 4.420 nan 0.000 0.287 202 P C 0.387 177.711 177.300 0.040 0.000 1.296 202 P CA -0.318 62.809 63.100 0.046 0.000 0.811 202 P CB 0.720 32.447 31.700 0.046 0.000 1.211 203 G N -1.442 107.376 108.800 0.029 0.000 2.298 203 G HA2 -0.111 3.851 3.960 0.002 0.000 0.287 203 G HA3 -0.111 3.851 3.960 0.002 0.000 0.287 203 G C -0.381 174.546 174.900 0.045 0.000 1.075 203 G CA -0.126 44.992 45.100 0.030 0.000 0.960 203 G HN 0.455 nan 8.290 nan 0.000 0.502 204 V N -0.292 119.654 119.914 0.054 0.000 2.555 204 V HA 0.963 5.084 4.120 0.002 0.000 0.302 204 V C 0.798 176.983 176.094 0.153 0.000 1.038 204 V CA 0.194 62.553 62.300 0.098 0.000 0.887 204 V CB 1.845 33.739 31.823 0.117 0.000 0.991 204 V HN 1.078 nan 8.190 nan 0.000 0.434 205 G N 2.984 111.900 108.800 0.193 0.000 2.727 205 G HA2 0.793 4.754 3.960 0.002 0.000 0.289 205 G HA3 0.793 4.754 3.960 0.002 0.000 0.289 205 G C -1.591 173.418 174.900 0.182 0.000 1.418 205 G CA -0.694 44.569 45.100 0.273 0.000 0.818 205 G HN 0.562 nan 8.290 nan 0.000 0.486 219 T N -1.677 112.908 114.554 0.052 0.000 2.868 219 T HA 0.182 4.533 4.350 0.002 0.000 0.292 219 T C 1.414 176.157 174.700 0.072 0.000 1.028 219 T CA -0.767 61.366 62.100 0.056 0.000 1.059 219 T CB 1.114 70.001 68.868 0.032 0.000 0.991 219 T HN 0.229 nan 8.240 nan 0.000 0.531 220 V N 1.271 121.234 119.914 0.081 0.000 2.255 220 V HA -0.149 3.972 4.120 0.002 0.000 0.247 220 V C 2.709 178.852 176.094 0.082 0.000 1.051 220 V CA 2.346 64.708 62.300 0.103 0.000 1.018 220 V CB -0.943 30.942 31.823 0.104 0.000 0.641 220 V HN 1.054 nan 8.190 nan 0.000 0.445 221 D N -0.177 120.256 120.400 0.056 0.000 2.149 221 D HA -0.216 4.425 4.640 0.002 0.000 0.198 221 D C 1.917 178.245 176.300 0.046 0.000 0.990 221 D CA 1.540 55.568 54.000 0.046 0.000 0.839 221 D CB -0.250 40.566 40.800 0.026 0.000 0.948 221 D HN 0.503 nan 8.370 nan 0.000 0.460 222 D N -0.245 120.182 120.400 0.045 0.000 2.078 222 D HA -0.158 4.484 4.640 0.002 0.000 0.193 222 D C 2.246 178.577 176.300 0.052 0.000 0.990 222 D CA 2.527 56.552 54.000 0.041 0.000 0.827 222 D CB -0.376 40.447 40.800 0.038 0.000 0.975 222 D HN 0.219 nan 8.370 nan 0.000 0.451 223 V N -0.833 119.120 119.914 0.064 0.000 2.358 223 V HA -0.138 3.983 4.120 0.002 0.000 0.246 223 V C 2.569 178.715 176.094 0.087 0.000 1.047 223 V CA 1.665 64.009 62.300 0.073 0.000 1.035 223 V CB -1.079 30.793 31.823 0.082 0.000 0.658 223 V HN 0.118 nan 8.190 nan 0.000 0.452 224 V N 2.207 122.179 119.914 0.097 0.000 2.407 224 V HA -0.180 3.942 4.120 0.002 0.000 0.248 224 V C 2.950 179.099 176.094 0.091 0.000 1.055 224 V CA 2.322 64.691 62.300 0.116 0.000 1.049 224 V CB -0.814 31.088 31.823 0.132 0.000 0.662 224 V HN 0.839 nan 8.190 nan 0.000 0.455 225 S N -1.225 114.513 115.700 0.063 0.000 2.522 225 S HA -0.095 4.376 4.470 0.002 0.000 0.227 225 S C 1.667 176.293 174.600 0.042 0.000 0.986 225 S CA 1.153 59.377 58.200 0.041 0.000 0.929 225 S CB -0.212 63.003 63.200 0.025 0.000 0.769 225 S HN 0.558 nan 8.310 nan 0.000 0.529 226 T N 0.707 115.294 114.554 0.054 0.000 3.051 226 T HA 0.451 4.802 4.350 0.002 0.000 0.255 226 T C 1.390 176.130 174.700 0.066 0.000 1.085 226 T CA 0.773 62.904 62.100 0.052 0.000 1.109 226 T CB 0.154 69.052 68.868 0.050 0.000 0.921 226 T HN 0.752 nan 8.240 nan 0.000 0.488 227 G N 0.774 109.626 108.800 0.086 0.000 2.559 227 G HA2 -0.117 3.844 3.960 0.002 0.000 0.202 227 G HA3 -0.117 3.844 3.960 0.002 0.000 0.202 227 G C 0.132 175.116 174.900 0.141 0.000 0.992 227 G CA -0.382 44.783 45.100 0.110 0.000 0.764 227 G HN 0.379 nan 8.290 nan 0.000 0.525 228 S N 1.309 117.089 115.700 0.133 0.000 2.531 228 S HA 0.377 4.848 4.470 0.002 0.000 0.279 228 S C 0.673 175.387 174.600 0.190 0.000 1.305 228 S CA -0.164 58.124 58.200 0.146 0.000 1.058 228 S CB 1.355 64.627 63.200 0.121 0.000 0.899 228 S HN 0.271 nan 8.310 nan 0.000 0.493 229 D N 1.526 122.053 120.400 0.211 0.000 2.277 229 D HA 0.213 4.855 4.640 0.002 0.000 0.209 229 D C 0.290 176.697 176.300 0.178 0.000 0.970 229 D CA 0.867 55.042 54.000 0.291 0.000 0.874 229 D CB 0.403 41.410 40.800 0.345 0.000 0.982 229 D HN 0.395 nan 8.370 nan 0.000 0.504 230 I N 1.523 122.152 120.570 0.098 0.000 2.582 230 I HA 0.274 4.445 4.170 0.002 0.000 0.292 230 I C -0.560 175.601 176.117 0.072 0.000 1.066 230 I CA -1.036 60.291 61.300 0.046 0.000 1.053 230 I CB 2.857 40.839 38.000 -0.029 0.000 1.241 230 I HN -0.205 nan 8.210 nan 0.000 0.421 231 I N 4.233 124.852 120.570 0.082 0.000 2.336 231 I HA 0.562 4.733 4.170 0.002 0.000 0.292 231 I C -0.773 175.375 176.117 0.051 0.000 0.991 231 I CA -0.507 60.845 61.300 0.086 0.000 1.227 231 I CB 1.355 39.432 38.000 0.129 0.000 1.366 231 I HN 0.377 nan 8.210 nan 0.000 0.466 232 I N 6.829 127.423 120.570 0.041 0.000 2.312 232 I HA 0.398 4.570 4.170 0.002 0.000 0.290 232 I C -0.457 175.645 176.117 -0.025 0.000 1.008 232 I CA -0.747 60.562 61.300 0.016 0.000 1.226 232 I CB 1.608 39.634 38.000 0.043 0.000 1.371 232 I HN 0.397 nan 8.210 nan 0.000 0.468 233 V N 5.699 125.561 119.914 -0.087 0.000 2.540 233 V HA 0.630 4.751 4.120 0.002 0.000 0.302 233 V C 0.588 176.607 176.094 -0.124 0.000 1.035 233 V CA -0.350 61.841 62.300 -0.182 0.000 0.873 233 V CB 1.452 32.998 31.823 -0.462 0.000 0.992 233 V HN 0.924 nan 8.190 nan 0.000 0.428 234 G N 2.732 111.480 108.800 -0.087 0.000 3.374 234 G HA2 0.183 4.144 3.960 0.002 0.000 0.200 234 G HA3 0.183 4.144 3.960 0.002 0.000 0.200 234 G C 0.946 175.848 174.900 0.003 0.000 1.801 234 G CA -0.252 44.863 45.100 0.025 0.000 0.842 234 G HN 0.462 nan 8.290 nan 0.000 0.688 235 R N 0.794 121.206 120.500 -0.148 0.000 2.154 235 R HA -0.112 4.230 4.340 0.002 0.000 0.248 235 R C 2.455 178.478 176.300 -0.462 0.000 1.155 235 R CA 1.275 57.043 56.100 -0.553 0.000 0.979 235 R CB -1.335 28.745 30.300 -0.366 0.000 0.869 235 R HN 0.436 nan 8.270 nan 0.000 0.452 236 G N 0.492 109.149 108.800 -0.239 0.000 2.564 236 G HA2 -0.146 3.815 3.960 0.002 0.000 0.216 236 G HA3 -0.146 3.815 3.960 0.002 0.000 0.216 236 G C 1.368 176.197 174.900 -0.119 0.000 1.124 236 G CA 0.223 45.236 45.100 -0.145 0.000 0.764 236 G HN 0.265 nan 8.290 nan 0.000 0.550 237 L N -1.147 119.994 121.223 -0.136 0.000 2.590 237 L HA 0.325 4.666 4.340 0.002 0.000 0.227 237 L C 1.702 178.669 176.870 0.163 0.000 1.099 237 L CA 0.307 55.160 54.840 0.021 0.000 0.872 237 L CB 0.156 42.243 42.059 0.046 0.000 1.088 237 L HN 0.445 nan 8.230 nan 0.000 0.479 238 F N -2.887 117.035 119.950 -0.046 0.000 2.885 238 F HA 0.542 5.070 4.527 0.001 0.000 0.389 238 F C 0.800 176.588 175.800 -0.021 0.000 0.904 238 F CA -0.593 57.388 58.000 -0.033 0.000 1.047 238 F CB -0.511 38.462 39.000 -0.046 0.000 1.113 238 F HN -0.208 nan 8.300 nan 0.000 0.579 239 A N 1.922 124.251 122.820 -0.820 0.000 2.366 239 A HA 0.365 4.686 4.320 0.002 0.000 0.250 239 A C 1.307 178.770 177.584 -0.203 0.000 1.099 239 A CA 0.541 52.275 52.037 -0.504 0.000 0.794 239 A CB -0.027 18.624 19.000 -0.581 0.000 1.056 239 A HN 0.542 nan 8.150 nan 0.000 0.499 240 K N -1.218 119.107 120.400 -0.125 0.000 3.088 240 K HA -0.199 4.123 4.320 0.002 0.000 0.273 240 K C 0.861 177.441 176.600 -0.033 0.000 1.111 240 K CA 1.375 57.622 56.287 -0.066 0.000 0.803 240 K CB -1.918 30.542 32.500 -0.068 0.000 1.226 240 K HN 2.631 nan 8.250 nan 0.000 0.485 241 G N -0.225 108.566 108.800 -0.016 0.000 2.153 241 G HA2 -0.370 3.591 3.960 0.002 0.000 0.252 241 G HA3 -0.370 3.591 3.960 0.002 0.000 0.252 241 G C 0.097 175.005 174.900 0.014 0.000 0.994 241 G CA 0.775 45.881 45.100 0.009 0.000 0.698 241 G HN 0.500 nan 8.290 nan 0.000 0.521 242 R N -0.053 120.450 120.500 0.005 0.000 2.738 242 R HA 0.381 4.722 4.340 0.002 0.000 0.268 242 R C -0.072 176.254 176.300 0.044 0.000 1.062 242 R CA -0.049 56.062 56.100 0.018 0.000 1.158 242 R CB 0.335 30.639 30.300 0.007 0.000 1.046 242 R HN 0.280 nan 8.270 nan 0.000 0.493 243 D N 0.474 120.899 120.400 0.043 0.000 2.316 243 D HA 0.183 4.825 4.640 0.002 0.000 0.245 243 D C 0.721 177.054 176.300 0.056 0.000 1.171 243 D CA 0.062 54.088 54.000 0.044 0.000 0.856 243 D CB 1.377 42.196 40.800 0.031 0.000 1.090 243 D HN 0.523 nan 8.370 nan 0.000 0.476 244 A N 4.776 127.633 122.820 0.061 0.000 1.892 244 A HA -0.247 4.075 4.320 0.002 0.000 0.218 244 A C 1.995 179.594 177.584 0.025 0.000 1.188 244 A CA 1.650 53.721 52.037 0.056 0.000 0.631 244 A CB -0.462 18.554 19.000 0.026 0.000 0.822 244 A HN 0.667 nan 8.150 nan 0.000 0.447 245 K N -0.562 119.842 120.400 0.006 0.000 2.026 245 K HA -0.095 4.227 4.320 0.002 0.000 0.208 245 K C 1.866 178.478 176.600 0.020 0.000 1.048 245 K CA 1.604 57.889 56.287 -0.004 0.000 0.929 245 K CB -0.306 32.188 32.500 -0.010 0.000 0.713 245 K HN 0.233 nan 8.250 nan 0.000 0.439 246 V N 1.970 121.903 119.914 0.030 0.000 2.287 246 V HA -0.234 3.887 4.120 0.002 0.000 0.248 246 V C 2.201 178.334 176.094 0.065 0.000 1.053 246 V CA 1.913 64.236 62.300 0.039 0.000 1.027 246 V CB -0.429 31.415 31.823 0.034 0.000 0.646 246 V HN 0.380 nan 8.190 nan 0.000 0.447 247 E N 0.547 120.802 120.200 0.091 0.000 2.152 247 E HA -0.095 4.256 4.350 0.002 0.000 0.192 247 E C 2.349 179.082 176.600 0.222 0.000 0.983 247 E CA 1.255 57.758 56.400 0.172 0.000 0.818 247 E CB -0.716 29.091 29.700 0.177 0.000 0.758 247 E HN 0.615 nan 8.360 nan 0.000 0.467 248 G N 1.501 110.372 108.800 0.117 0.000 2.418 248 G HA2 -0.320 3.641 3.960 0.002 0.000 0.217 248 G HA3 -0.320 3.641 3.960 0.002 0.000 0.217 248 G C 1.638 176.601 174.900 0.105 0.000 1.158 248 G CA 1.031 46.183 45.100 0.087 0.000 0.771 248 G HN 0.282 nan 8.290 nan 0.000 0.545 249 E N 0.665 120.910 120.200 0.074 0.000 2.072 249 E HA -0.033 4.318 4.350 0.002 0.000 0.191 249 E C 2.558 179.203 176.600 0.074 0.000 0.985 249 E CA 0.845 57.280 56.400 0.059 0.000 0.801 249 E CB -0.274 29.448 29.700 0.035 0.000 0.750 249 E HN 0.395 nan 8.360 nan 0.000 0.452 250 R N -0.942 119.602 120.500 0.072 0.000 2.094 250 R HA -0.195 4.146 4.340 0.002 0.000 0.239 250 R C 2.375 178.657 176.300 -0.030 0.000 1.137 250 R CA 1.988 58.089 56.100 0.002 0.000 0.943 250 R CB -0.654 29.622 30.300 -0.041 0.000 0.850 250 R HN 0.327 nan 8.270 nan 0.000 0.433 251 Y N 0.112 120.437 120.300 0.043 0.000 2.242 251 Y HA -0.128 4.424 4.550 0.003 0.000 0.291 251 Y C 2.657 178.606 175.900 0.080 0.000 1.137 251 Y CA 1.185 59.318 58.100 0.056 0.000 1.181 251 Y CB -0.210 38.276 38.460 0.043 0.000 0.989 251 Y HN 0.027 nan 8.280 nan 0.000 0.527 252 R N 0.862 121.492 120.500 0.216 0.000 2.073 252 R HA -0.230 4.111 4.340 0.002 0.000 0.234 252 R C 2.174 178.596 176.300 0.203 0.000 1.134 252 R CA 1.935 58.140 56.100 0.174 0.000 0.952 252 R CB -0.194 30.162 30.300 0.094 0.000 0.850 252 R HN 0.151 nan 8.270 nan 0.000 0.433 253 K N 0.407 120.897 120.400 0.149 0.000 2.032 253 K HA -0.074 4.247 4.320 0.002 0.000 0.209 253 K C 1.860 178.564 176.600 0.173 0.000 1.048 253 K CA 1.855 58.238 56.287 0.159 0.000 0.927 253 K CB -0.477 32.077 32.500 0.089 0.000 0.712 253 K HN 0.263 nan 8.250 nan 0.000 0.441 254 A N -0.094 122.788 122.820 0.104 0.000 1.902 254 A HA -0.053 4.268 4.320 0.002 0.000 0.217 254 A C 2.432 180.101 177.584 0.142 0.000 1.181 254 A CA 2.021 54.102 52.037 0.074 0.000 0.623 254 A CB -1.375 17.609 19.000 -0.027 0.000 0.818 254 A HN 0.501 nan 8.150 nan 0.000 0.443 255 G N -1.932 106.991 108.800 0.204 0.000 2.394 255 G HA2 -0.240 3.721 3.960 0.002 0.000 0.215 255 G HA3 -0.240 3.721 3.960 0.002 0.000 0.215 255 G C 1.542 176.638 174.900 0.327 0.000 1.165 255 G CA 0.790 46.039 45.100 0.248 0.000 0.784 255 G HN 0.652 nan 8.290 nan 0.000 0.535 256 W N 1.484 122.894 121.300 0.183 0.000 2.379 256 W HA -0.034 4.627 4.660 0.002 0.000 0.307 256 W C 2.223 178.882 176.519 0.233 0.000 1.200 256 W CA 1.412 58.909 57.345 0.253 0.000 1.297 256 W CB 0.069 29.644 29.460 0.192 0.000 1.140 256 W HN 0.363 nan 8.180 nan 0.000 0.507 257 E N 0.328 120.657 120.200 0.216 0.000 2.110 257 E HA -0.187 4.164 4.350 0.002 0.000 0.193 257 E C 2.310 178.900 176.600 -0.017 0.000 0.988 257 E CA 1.271 57.709 56.400 0.063 0.000 0.804 257 E CB -0.415 29.343 29.700 0.098 0.000 0.745 257 E HN 0.221 nan 8.360 nan 0.000 0.458 258 A N 0.950 123.795 122.820 0.043 0.000 1.930 258 A HA -0.199 4.123 4.320 0.002 0.000 0.217 258 A C 2.028 179.609 177.584 -0.006 0.000 1.175 258 A CA 1.236 53.290 52.037 0.027 0.000 0.627 258 A CB -0.620 18.425 19.000 0.075 0.000 0.815 258 A HN 0.412 nan 8.150 nan 0.000 0.443 259 Y N 0.695 120.906 120.300 -0.149 0.000 2.200 259 Y HA -0.107 4.445 4.550 0.003 0.000 0.290 259 Y C 1.824 177.506 175.900 -0.364 0.000 1.137 259 Y CA 1.576 59.517 58.100 -0.264 0.000 1.163 259 Y CB -0.443 37.807 38.460 -0.351 0.000 0.988 259 Y HN 0.196 nan 8.280 nan 0.000 0.518 260 L N 0.034 120.832 121.223 -0.709 0.000 2.083 260 L HA -0.208 4.134 4.340 0.002 0.000 0.209 260 L C 2.539 179.159 176.870 -0.417 0.000 1.083 260 L CA 1.563 55.988 54.840 -0.692 0.000 0.752 260 L CB -0.546 41.251 42.059 -0.436 0.000 0.899 260 L HN 0.151 nan 8.230 nan 0.000 0.433 261 R N -0.499 119.844 120.500 -0.263 0.000 2.189 261 R HA -0.050 4.291 4.340 0.002 0.000 0.218 261 R C 1.418 177.620 176.300 -0.164 0.000 1.074 261 R CA 0.149 56.150 56.100 -0.165 0.000 0.991 261 R CB -0.131 30.112 30.300 -0.094 0.000 0.883 261 R HN 0.307 nan 8.270 nan 0.000 0.457 262 R N 0.000 120.376 120.500 -0.206 0.000 2.786 262 R HA 0.000 4.341 4.340 0.002 0.000 0.208 262 R CA 0.000 56.007 56.100 -0.155 0.000 0.921 262 R CB 0.000 30.235 30.300 -0.108 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535