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 2p6e_1_F DATA FIRST_RESID 5 DATA SEQUENCE DKAKKLENLL KLLQLNNDDT XXXXXXXXXX XXXHKFWRTQ PVKDFDEKVV DATA SEQUENCE EEGPIDKPKT PEDISDKPLP LLSSFEWCSI DVDNKKQLED VFVLLNENYV DATA SEQUENCE EDRDAGFRFN YTKEFFNWAL KSPGWKKDWH IGVRVKETQK LVAFISAIPV DATA SEQUENCE TLGVRGKQVP SVEINFLCVH KQLRSKRLTP VLIKEITRRV NKCDIWHALY DATA SEQUENCE TAGIVLPAPV STCRYTHRPL NWKKLYEVDF TGLPDGHTEE DMIAENALPA DATA SEQUENCE KTKTAGLRKL KKEDIDQVFE LFKRYQSRFE LIQIFTKEEF EHNFIGEESL DATA SEQUENCE PLDKQVIFSY VVEQPDGKIT DFFSFYSLPF TILNNTKYKD LGIGYLYYYA DATA SEQUENCE TDADFQFKDR FDPKATKALK TRLCELIYDA CILAKNANMD VFNALTSQDN DATA SEQUENCE TLFLDDLKFG PGDGFLNFYL FNYRAKPITG GLNPDNSNDI KRRSNVGVVM DATA SEQUENCE L 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.313 176.300 0.022 0.000 2.045 5 D CA 0.000 54.019 54.000 0.031 0.000 0.868 5 D CB 0.000 40.815 40.800 0.025 0.000 0.688 6 K N 1.238 121.655 120.400 0.028 0.000 2.288 6 K HA 0.122 4.453 4.320 0.018 0.000 0.201 6 K C 1.828 178.452 176.600 0.040 0.000 1.048 6 K CA 0.870 57.173 56.287 0.026 0.000 0.956 6 K CB 0.086 32.604 32.500 0.029 0.000 0.746 6 K HN 0.209 nan 8.250 nan 0.000 0.461 7 A N 1.837 124.701 122.820 0.072 0.000 1.841 7 A HA -0.156 4.174 4.320 0.018 0.000 0.214 7 A C 2.130 179.702 177.584 -0.020 0.000 1.195 7 A CA 1.378 53.499 52.037 0.140 0.000 0.611 7 A CB -0.323 18.807 19.000 0.217 0.000 0.835 7 A HN 0.182 nan 8.150 nan 0.000 0.443 8 K N -0.301 120.092 120.400 -0.012 0.000 2.020 8 K HA -0.216 4.114 4.320 0.018 0.000 0.212 8 K C 2.298 178.832 176.600 -0.111 0.000 1.050 8 K CA 1.783 58.034 56.287 -0.060 0.000 0.929 8 K CB -0.226 32.275 32.500 0.002 0.000 0.714 8 K HN 0.448 nan 8.250 nan 0.000 0.443 9 K N 0.897 121.257 120.400 -0.066 0.000 2.044 9 K HA -0.190 4.141 4.320 0.018 0.000 0.210 9 K C 2.036 178.572 176.600 -0.106 0.000 1.049 9 K CA 1.379 57.627 56.287 -0.065 0.000 0.927 9 K CB -0.073 32.408 32.500 -0.032 0.000 0.713 9 K HN -0.012 nan 8.250 nan 0.000 0.443 10 L N 1.383 122.533 121.223 -0.121 0.000 2.291 10 L HA -0.064 4.286 4.340 0.018 0.000 0.214 10 L C 2.334 178.998 176.870 -0.343 0.000 1.120 10 L CA 1.380 56.134 54.840 -0.143 0.000 0.799 10 L CB -0.447 41.595 42.059 -0.027 0.000 0.925 10 L HN 0.306 nan 8.230 nan 0.000 0.446 11 E N -0.406 119.421 120.200 -0.622 0.000 2.072 11 E HA -0.222 4.139 4.350 0.018 0.000 0.191 11 E C 1.673 178.042 176.600 -0.386 0.000 0.985 11 E CA 1.230 57.087 56.400 -0.905 0.000 0.801 11 E CB 0.130 29.254 29.700 -0.961 0.000 0.750 11 E HN 0.458 nan 8.360 nan 0.000 0.452 12 N N 0.289 118.847 118.700 -0.236 0.000 2.270 12 N HA -0.107 4.644 4.740 0.018 0.000 0.181 12 N C 1.594 177.043 175.510 -0.101 0.000 1.016 12 N CA 0.550 53.524 53.050 -0.127 0.000 0.870 12 N CB -0.171 38.266 38.487 -0.082 0.000 0.979 12 N HN 0.150 nan 8.380 nan 0.000 0.431 13 L N 0.137 121.295 121.223 -0.108 0.000 2.201 13 L HA -0.022 4.328 4.340 0.018 0.000 0.212 13 L C 1.890 178.709 176.870 -0.085 0.000 1.105 13 L CA 0.839 55.632 54.840 -0.079 0.000 0.775 13 L CB -0.565 41.454 42.059 -0.066 0.000 0.913 13 L HN 0.119 nan 8.230 nan 0.000 0.440 14 L N -1.028 120.130 121.223 -0.109 0.000 2.131 14 L HA -0.093 4.258 4.340 0.018 0.000 0.206 14 L C 2.344 179.155 176.870 -0.098 0.000 1.087 14 L CA 1.500 56.285 54.840 -0.092 0.000 0.767 14 L CB -0.470 41.552 42.059 -0.061 0.000 0.917 14 L HN 0.148 nan 8.230 nan 0.000 0.441 15 K N -0.770 119.580 120.400 -0.083 0.000 2.148 15 K HA -0.074 4.257 4.320 0.018 0.000 0.204 15 K C 1.873 178.442 176.600 -0.052 0.000 1.050 15 K CA 1.061 57.318 56.287 -0.051 0.000 0.942 15 K CB -0.113 32.370 32.500 -0.029 0.000 0.724 15 K HN 0.313 nan 8.250 nan 0.000 0.446 16 L N 0.359 121.547 121.223 -0.057 0.000 2.313 16 L HA -0.066 4.285 4.340 0.018 0.000 0.214 16 L C 2.195 179.030 176.870 -0.058 0.000 1.119 16 L CA 0.221 55.037 54.840 -0.040 0.000 0.809 16 L CB -0.228 41.812 42.059 -0.031 0.000 0.933 16 L HN 0.121 nan 8.230 nan 0.000 0.449 17 L N -0.326 120.832 121.223 -0.109 0.000 2.217 17 L HA -0.117 4.233 4.340 0.018 0.000 0.211 17 L C 1.829 178.500 176.870 -0.331 0.000 1.107 17 L CA 1.547 56.289 54.840 -0.163 0.000 0.783 17 L CB -0.056 41.898 42.059 -0.175 0.000 0.919 17 L HN 0.248 nan 8.230 nan 0.000 0.442 18 Q N -0.553 119.035 119.800 -0.354 0.000 2.175 18 Q HA 0.258 4.608 4.340 0.018 0.000 0.225 18 Q C -0.366 175.644 176.000 0.016 0.000 0.837 18 Q CA -0.318 55.138 55.803 -0.579 0.000 1.032 18 Q CB 0.553 28.968 28.738 -0.538 0.000 1.137 18 Q HN 0.369 nan 8.270 nan 0.000 0.483 19 L N 2.579 123.847 121.223 0.074 0.000 2.456 19 L HA 0.106 4.457 4.340 0.018 0.000 0.272 19 L C 0.601 177.610 176.870 0.232 0.000 1.189 19 L CA 0.283 55.206 54.840 0.139 0.000 0.846 19 L CB 0.141 42.250 42.059 0.084 0.000 1.111 19 L HN 0.413 nan 8.230 nan 0.000 0.475 20 N N 1.427 120.239 118.700 0.187 0.000 3.669 20 N HA 0.096 4.846 4.740 0.018 0.000 0.357 20 N C -1.149 174.423 175.510 0.102 0.000 1.397 20 N CA -0.761 52.381 53.050 0.154 0.000 0.725 20 N CB 0.960 39.551 38.487 0.174 0.000 2.980 20 N HN 0.406 nan 8.380 nan 0.000 0.498 21 N N 1.081 119.829 118.700 0.080 0.000 2.757 21 N HA 0.182 4.933 4.740 0.018 0.000 0.296 21 N C -1.034 174.507 175.510 0.051 0.000 1.874 21 N CA -0.188 52.894 53.050 0.053 0.000 0.885 21 N CB 0.555 39.059 38.487 0.029 0.000 1.242 21 N HN 0.397 nan 8.380 nan 0.000 0.488 22 D N 0.746 121.192 120.400 0.076 0.000 4.556 22 D HA -0.184 4.467 4.640 0.018 0.000 0.303 22 D C -0.703 175.655 176.300 0.098 0.000 2.368 22 D CA 1.122 55.173 54.000 0.084 0.000 1.145 22 D CB 0.067 40.906 40.800 0.065 0.000 1.097 22 D HN 0.316 nan 8.370 nan 0.000 1.280 23 D N 0.528 121.005 120.400 0.128 0.000 2.531 23 D HA 0.153 4.803 4.640 0.018 0.000 0.239 23 D C 0.573 176.966 176.300 0.155 0.000 1.144 23 D CA 0.833 54.946 54.000 0.187 0.000 0.869 23 D CB 0.341 41.291 40.800 0.250 0.000 1.160 23 D HN 0.304 nan 8.370 nan 0.000 0.484 39 K N 0.375 120.901 120.400 0.209 0.000 2.668 39 K HA 0.020 4.351 4.320 0.018 0.000 0.204 39 K C 0.935 177.644 176.600 0.182 0.000 1.016 39 K CA 0.438 56.820 56.287 0.159 0.000 1.131 39 K CB 0.176 32.739 32.500 0.106 0.000 0.891 39 K HN 0.160 nan 8.250 nan 0.000 0.499 40 F N -2.083 117.893 119.950 0.043 0.000 2.537 40 F HA 0.137 4.674 4.527 0.018 0.000 0.275 40 F C 1.015 176.765 175.800 -0.083 0.000 0.947 40 F CA -0.162 57.784 58.000 -0.090 0.000 1.238 40 F CB -0.132 38.727 39.000 -0.234 0.000 1.071 40 F HN -0.036 nan 8.300 nan 0.000 0.749 41 W N 1.407 122.576 121.300 -0.218 0.000 2.465 41 W HA 0.065 4.736 4.660 0.018 0.000 0.268 41 W C 2.523 178.924 176.519 -0.198 0.000 1.242 41 W CA 0.901 58.050 57.345 -0.326 0.000 1.248 41 W CB -0.244 29.200 29.460 -0.026 0.000 1.118 41 W HN -0.047 nan 8.180 nan 0.000 0.587 42 R N 0.242 120.816 120.500 0.123 0.000 2.159 42 R HA -0.139 4.211 4.340 0.018 0.000 0.237 42 R C 1.774 178.068 176.300 -0.009 0.000 1.131 42 R CA 1.723 57.864 56.100 0.067 0.000 0.982 42 R CB -0.378 29.982 30.300 0.099 0.000 0.868 42 R HN 0.117 nan 8.270 nan 0.000 0.453 43 T N -1.852 112.650 114.554 -0.087 0.000 3.251 43 T HA 0.219 4.579 4.350 0.018 0.000 0.259 43 T C -0.065 174.528 174.700 -0.180 0.000 0.998 43 T CA -0.529 61.505 62.100 -0.110 0.000 0.905 43 T CB 0.455 69.273 68.868 -0.084 0.000 1.067 43 T HN -0.089 nan 8.240 nan 0.000 0.569 44 Q N 1.611 121.312 119.800 -0.165 0.000 2.394 44 Q HA 0.395 4.746 4.340 0.018 0.000 0.273 44 Q C -2.968 173.017 176.000 -0.025 0.000 1.089 44 Q CA -2.358 53.372 55.803 -0.121 0.000 0.812 44 Q CB 2.292 30.914 28.738 -0.194 0.000 1.353 44 Q HN 0.070 nan 8.270 nan 0.000 0.438 45 P HA 0.037 nan 4.420 nan 0.000 0.241 45 P C -0.624 176.545 177.300 -0.219 0.000 1.760 45 P CA 0.197 63.178 63.100 -0.198 0.000 1.081 45 P CB -0.185 31.316 31.700 -0.332 0.000 1.975 46 V N -1.556 118.315 119.914 -0.071 0.000 3.102 46 V HA 0.530 4.661 4.120 0.018 0.000 0.312 46 V C 0.247 176.292 176.094 -0.082 0.000 1.135 46 V CA -1.490 60.784 62.300 -0.044 0.000 1.022 46 V CB 2.238 34.072 31.823 0.019 0.000 1.056 46 V HN -0.020 nan 8.190 nan 0.000 0.436 47 K N 0.466 120.811 120.400 -0.092 0.000 2.234 47 K HA 0.172 4.503 4.320 0.018 0.000 0.251 47 K C -0.785 175.691 176.600 -0.206 0.000 1.011 47 K CA -0.027 56.188 56.287 -0.120 0.000 0.889 47 K CB 0.518 32.961 32.500 -0.095 0.000 1.011 47 K HN 1.001 nan 8.250 nan 0.000 0.505 48 D N -0.012 120.269 120.400 -0.198 0.000 2.490 48 D HA 0.176 4.827 4.640 0.018 0.000 0.232 48 D C 0.785 176.947 176.300 -0.231 0.000 1.053 48 D CA -0.550 53.288 54.000 -0.270 0.000 0.914 48 D CB 0.905 41.637 40.800 -0.113 0.000 1.431 48 D HN 0.348 nan 8.370 nan 0.000 0.483 49 F N 0.533 120.461 119.950 -0.038 0.000 2.161 49 F HA -0.176 4.362 4.527 0.018 0.000 0.300 49 F C 2.158 177.948 175.800 -0.017 0.000 1.089 49 F CA 1.282 59.267 58.000 -0.025 0.000 1.282 49 F CB -0.150 38.831 39.000 -0.030 0.000 1.010 49 F HN 0.384 nan 8.300 nan 0.000 0.485 50 D N 0.358 120.850 120.400 0.153 0.000 2.183 50 D HA -0.185 4.466 4.640 0.018 0.000 0.203 50 D C 0.733 177.056 176.300 0.039 0.000 0.969 50 D CA 0.383 54.433 54.000 0.083 0.000 0.842 50 D CB -1.149 39.689 40.800 0.064 0.000 0.957 50 D HN 0.362 nan 8.370 nan 0.000 0.484 51 E N 0.783 120.991 120.200 0.014 0.000 2.341 51 E HA -0.016 4.344 4.350 0.018 0.000 0.256 51 E C -0.442 176.156 176.600 -0.004 0.000 1.125 51 E CA -0.319 56.077 56.400 -0.008 0.000 0.939 51 E CB 0.262 29.942 29.700 -0.033 0.000 0.991 51 E HN -0.135 nan 8.360 nan 0.000 0.458 52 K N 3.322 123.720 120.400 -0.002 0.000 2.249 52 K HA 0.185 4.515 4.320 0.018 0.000 0.280 52 K C -1.258 175.334 176.600 -0.013 0.000 1.033 52 K CA -0.431 55.854 56.287 -0.004 0.000 0.946 52 K CB 1.567 34.066 32.500 -0.001 0.000 1.005 52 K HN 0.287 nan 8.250 nan 0.000 0.469 53 V N 6.772 126.678 119.914 -0.014 0.000 2.326 53 V HA 0.234 4.364 4.120 0.018 0.000 0.281 53 V C 0.097 176.180 176.094 -0.018 0.000 1.015 53 V CA -0.413 61.874 62.300 -0.022 0.000 0.823 53 V CB 1.340 33.148 31.823 -0.025 0.000 1.009 53 V HN 0.696 nan 8.190 nan 0.000 0.436 54 V N 4.651 124.552 119.914 -0.022 0.000 2.599 54 V HA 0.255 4.386 4.120 0.018 0.000 0.245 54 V C 1.009 177.090 176.094 -0.022 0.000 1.046 54 V CA 0.854 63.143 62.300 -0.018 0.000 1.065 54 V CB -0.094 31.719 31.823 -0.017 0.000 0.703 54 V HN 0.825 nan 8.190 nan 0.000 0.464 55 E N 0.295 120.474 120.200 -0.035 0.000 2.238 55 E HA 0.319 4.680 4.350 0.018 0.000 0.267 55 E C -0.489 176.066 176.600 -0.074 0.000 0.887 55 E CA -0.390 55.984 56.400 -0.044 0.000 0.769 55 E CB 2.003 31.675 29.700 -0.046 0.000 1.187 55 E HN 0.459 nan 8.360 nan 0.000 0.416 56 E N 1.248 121.400 120.200 -0.080 0.000 4.495 56 E HA 0.522 4.883 4.350 0.018 0.000 0.377 56 E C 0.364 176.767 176.600 -0.329 0.000 1.395 56 E CA -0.440 55.867 56.400 -0.156 0.000 2.229 56 E CB 0.209 29.894 29.700 -0.025 0.000 1.608 56 E HN 0.742 nan 8.360 nan 0.000 0.797 57 G N 0.401 108.751 108.800 -0.751 0.000 2.699 57 G HA2 -0.131 3.840 3.960 0.018 0.000 0.686 57 G HA3 -0.131 3.840 3.960 0.018 0.000 0.686 57 G C -2.835 171.599 174.900 -0.776 0.000 1.301 57 G CA -0.980 43.643 45.100 -0.794 0.000 0.816 57 G HN 0.261 nan 8.290 nan 0.000 0.595 58 P HA 0.236 nan 4.420 nan 0.000 0.270 58 P C 0.985 178.215 177.300 -0.116 0.000 1.216 58 P CA 0.133 63.195 63.100 -0.063 0.000 0.788 58 P CB 0.286 32.053 31.700 0.112 0.000 0.883 59 I N -1.366 119.155 120.570 -0.081 0.000 4.139 59 I HA 0.157 4.337 4.170 0.018 0.000 0.320 59 I C 0.112 176.172 176.117 -0.096 0.000 1.290 59 I CA 0.339 61.577 61.300 -0.103 0.000 1.253 59 I CB 0.021 37.952 38.000 -0.116 0.000 1.122 59 I HN 0.155 nan 8.210 nan 0.000 0.421 60 D N 3.685 124.028 120.400 -0.095 0.000 2.198 60 D HA 0.137 4.788 4.640 0.018 0.000 0.245 60 D C -0.114 176.113 176.300 -0.122 0.000 1.079 60 D CA -0.373 53.567 54.000 -0.100 0.000 0.854 60 D CB 1.115 41.861 40.800 -0.090 0.000 1.148 60 D HN 0.098 nan 8.370 nan 0.000 0.456 61 K N 2.077 122.409 120.400 -0.113 0.000 2.405 61 K HA 0.096 4.427 4.320 0.018 0.000 0.276 61 K C -2.356 174.131 176.600 -0.187 0.000 1.099 61 K CA -0.967 55.246 56.287 -0.123 0.000 1.120 61 K CB -0.527 31.916 32.500 -0.095 0.000 0.877 61 K HN 0.039 nan 8.250 nan 0.000 0.472 62 P HA -0.111 nan 4.420 nan 0.000 0.265 62 P C -0.820 176.226 177.300 -0.423 0.000 1.167 62 P CA 0.669 63.556 63.100 -0.354 0.000 0.760 62 P CB 0.305 31.861 31.700 -0.241 0.000 0.783 63 K N 0.384 120.331 120.400 -0.755 0.000 2.439 63 K HA 0.747 5.077 4.320 0.018 0.000 0.260 63 K C -0.315 175.914 176.600 -0.618 0.000 1.032 63 K CA -0.782 55.120 56.287 -0.642 0.000 0.882 63 K CB 1.949 34.090 32.500 -0.599 0.000 1.420 63 K HN 0.474 nan 8.250 nan 0.000 0.455 64 T N -3.390 111.103 114.554 -0.102 0.000 2.838 64 T HA 0.336 4.696 4.350 0.018 0.000 0.292 64 T C -2.430 172.500 174.700 0.383 0.000 1.113 64 T CA -2.034 60.230 62.100 0.273 0.000 1.008 64 T CB 1.495 70.448 68.868 0.143 0.000 1.259 64 T HN 0.149 nan 8.240 nan 0.000 0.520 65 P HA -0.153 nan 4.420 nan 0.000 0.220 65 P C 1.223 178.598 177.300 0.125 0.000 1.142 65 P CA 1.108 64.319 63.100 0.184 0.000 0.801 65 P CB 0.058 31.827 31.700 0.115 0.000 0.764 66 E N -0.384 119.884 120.200 0.112 0.000 2.046 66 E HA -0.135 4.226 4.350 0.018 0.000 0.190 66 E C 1.574 178.213 176.600 0.066 0.000 0.982 66 E CA 1.055 57.496 56.400 0.069 0.000 0.800 66 E CB -1.062 28.667 29.700 0.048 0.000 0.756 66 E HN 0.423 nan 8.360 nan 0.000 0.449 67 D N 0.502 120.949 120.400 0.079 0.000 2.263 67 D HA -0.077 4.574 4.640 0.018 0.000 0.208 67 D C 0.406 176.760 176.300 0.089 0.000 0.971 67 D CA 0.627 54.664 54.000 0.062 0.000 0.867 67 D CB 0.176 40.994 40.800 0.029 0.000 0.929 67 D HN 0.111 nan 8.370 nan 0.000 0.492 68 I N 0.499 121.149 120.570 0.133 0.000 2.377 68 I HA 0.016 4.197 4.170 0.018 0.000 0.293 68 I C 0.645 176.795 176.117 0.055 0.000 0.987 68 I CA -0.356 61.011 61.300 0.112 0.000 1.185 68 I CB 1.824 39.923 38.000 0.164 0.000 1.341 68 I HN -0.277 nan 8.210 nan 0.000 0.455 69 S N 3.430 119.147 115.700 0.028 0.000 2.589 69 S HA -0.006 4.475 4.470 0.018 0.000 0.256 69 S C 0.590 175.184 174.600 -0.010 0.000 1.383 69 S CA 0.417 58.621 58.200 0.008 0.000 0.983 69 S CB 0.259 63.459 63.200 -0.001 0.000 0.908 69 S HN 0.792 nan 8.310 nan 0.000 0.572 70 D N -0.016 120.375 120.400 -0.014 0.000 2.582 70 D HA 0.086 4.737 4.640 0.018 0.000 0.246 70 D C -0.462 175.817 176.300 -0.035 0.000 1.334 70 D CA -0.375 53.608 54.000 -0.027 0.000 0.805 70 D CB -0.079 40.712 40.800 -0.014 0.000 1.087 70 D HN 0.578 nan 8.370 nan 0.000 0.499 71 K N 1.135 121.516 120.400 -0.032 0.000 2.240 71 K HA 0.523 4.853 4.320 0.018 0.000 0.271 71 K C -2.927 173.639 176.600 -0.057 0.000 1.018 71 K CA -1.709 54.563 56.287 -0.026 0.000 0.874 71 K CB 1.478 33.979 32.500 0.001 0.000 1.098 71 K HN -0.278 nan 8.250 nan 0.000 0.458 72 P HA 0.013 nan 4.420 nan 0.000 0.264 72 P C -0.437 176.851 177.300 -0.020 0.000 1.193 72 P CA -0.283 62.691 63.100 -0.210 0.000 0.763 72 P CB 0.327 31.871 31.700 -0.259 0.000 0.810 73 L N 6.329 127.531 121.223 -0.035 0.000 2.529 73 L HA 0.078 4.429 4.340 0.018 0.000 0.287 73 L C -1.476 175.596 176.870 0.336 0.000 1.241 73 L CA -0.637 54.284 54.840 0.134 0.000 0.857 73 L CB -0.818 41.297 42.059 0.095 0.000 1.113 73 L HN 0.372 nan 8.230 nan 0.000 0.504 74 P HA 0.153 nan 4.420 nan 0.000 0.269 74 P C -0.948 176.424 177.300 0.121 0.000 1.215 74 P CA -0.074 63.120 63.100 0.157 0.000 0.780 74 P CB 0.779 32.530 31.700 0.086 0.000 0.898 75 L N 1.038 122.288 121.223 0.045 0.000 2.333 75 L HA 0.397 4.748 4.340 0.018 0.000 0.263 75 L C 0.162 177.048 176.870 0.026 0.000 1.014 75 L CA -1.523 53.293 54.840 -0.040 0.000 0.820 75 L CB 1.430 43.369 42.059 -0.200 0.000 1.352 75 L HN 0.174 nan 8.230 nan 0.000 0.421 76 L N 0.774 122.036 121.223 0.066 0.000 2.485 76 L HA 0.129 4.480 4.340 0.018 0.000 0.275 76 L C 0.696 177.646 176.870 0.133 0.000 1.207 76 L CA 0.256 55.163 54.840 0.112 0.000 0.855 76 L CB 0.344 42.492 42.059 0.148 0.000 1.114 76 L HN 0.659 nan 8.230 nan 0.000 0.485 77 S N 1.232 116.950 115.700 0.030 0.000 2.558 77 S HA 0.385 4.865 4.470 0.018 0.000 0.287 77 S C 1.057 175.555 174.600 -0.171 0.000 1.321 77 S CA -0.116 58.059 58.200 -0.043 0.000 1.048 77 S CB 0.580 63.751 63.200 -0.048 0.000 0.844 77 S HN 1.313 nan 8.310 nan 0.000 0.512 78 S N 0.242 115.809 115.700 -0.222 0.000 2.089 78 S HA -0.121 4.360 4.470 0.018 0.000 0.251 78 S C 0.114 174.400 174.600 -0.525 0.000 1.211 78 S CA 0.517 58.472 58.200 -0.408 0.000 1.307 78 S CB -2.467 nan 63.200 nan 0.000 1.617 78 S HN 0.736 nan 8.310 nan 0.000 0.596 79 F N 2.018 121.888 119.950 -0.133 0.000 2.492 79 F HA 0.640 5.178 4.527 0.018 0.000 0.327 79 F C 0.364 176.025 175.800 -0.232 0.000 1.079 79 F CA -0.150 57.732 58.000 -0.196 0.000 0.967 79 F CB 1.687 40.536 39.000 -0.253 0.000 1.169 79 F HN 0.442 nan 8.300 nan 0.000 0.472 80 E N 1.091 121.266 120.200 -0.043 0.000 2.408 80 E HA 0.363 4.724 4.350 0.018 0.000 0.275 80 E C -1.904 174.581 176.600 -0.192 0.000 0.935 80 E CA -1.045 55.283 56.400 -0.121 0.000 0.775 80 E CB 1.553 31.249 29.700 -0.008 0.000 1.277 80 E HN 0.553 nan 8.360 nan 0.000 0.455 81 W N 1.022 122.348 121.300 0.044 0.000 2.129 81 W HA 0.475 5.145 4.660 0.018 0.000 0.349 81 W C 0.203 176.745 176.519 0.037 0.000 1.279 81 W CA -0.043 57.319 57.345 0.028 0.000 1.306 81 W CB 1.219 30.685 29.460 0.010 0.000 1.140 81 W HN 0.785 nan 8.180 nan 0.000 0.613 82 C N -0.771 118.751 119.300 0.371 0.000 3.312 82 C HA 0.763 5.234 4.460 0.018 0.000 0.332 82 C C -0.681 174.436 174.990 0.213 0.000 1.340 82 C CA -1.077 58.078 59.018 0.229 0.000 1.265 82 C CB 1.143 28.980 27.740 0.163 0.000 1.563 82 C HN 0.520 nan 8.230 nan 0.000 0.471 83 S N 0.699 116.500 115.700 0.168 0.000 2.472 83 S HA 0.755 5.236 4.470 0.018 0.000 0.303 83 S C -0.763 173.952 174.600 0.191 0.000 1.099 83 S CA -0.293 58.012 58.200 0.175 0.000 1.077 83 S CB 1.069 64.348 63.200 0.132 0.000 1.031 83 S HN 0.619 nan 8.310 nan 0.000 0.487 84 I N 2.983 123.708 120.570 0.259 0.000 2.297 84 I HA 0.179 4.359 4.170 0.018 0.000 0.291 84 I C 0.150 176.414 176.117 0.246 0.000 1.033 84 I CA -0.254 61.178 61.300 0.221 0.000 1.253 84 I CB 0.877 39.007 38.000 0.217 0.000 1.396 84 I HN 0.483 nan 8.210 nan 0.000 0.476 85 D N 6.534 127.042 120.400 0.180 0.000 2.402 85 D HA 0.058 4.708 4.640 0.018 0.000 0.235 85 D C 1.129 177.518 176.300 0.147 0.000 1.226 85 D CA 0.039 54.166 54.000 0.212 0.000 0.918 85 D CB 1.151 42.045 40.800 0.156 0.000 1.043 85 D HN 0.305 nan 8.370 nan 0.000 0.506 86 V N 3.510 123.504 119.914 0.134 0.000 2.688 86 V HA -0.196 3.935 4.120 0.018 0.000 0.256 86 V C 1.636 177.745 176.094 0.026 0.000 1.084 86 V CA 1.392 63.669 62.300 -0.037 0.000 1.103 86 V CB -0.239 31.392 31.823 -0.321 0.000 0.688 86 V HN 0.530 nan 8.190 nan 0.000 0.480 87 D N -0.320 120.151 120.400 0.119 0.000 2.305 87 D HA -0.021 4.629 4.640 0.018 0.000 0.206 87 D C 1.073 177.425 176.300 0.088 0.000 0.974 87 D CA 0.239 54.309 54.000 0.117 0.000 0.871 87 D CB -0.114 40.785 40.800 0.165 0.000 0.947 87 D HN 0.556 nan 8.370 nan 0.000 0.516 88 N N 1.415 120.161 118.700 0.078 0.000 2.420 88 N HA -0.023 4.728 4.740 0.018 0.000 0.262 88 N C 0.908 176.437 175.510 0.032 0.000 1.144 88 N CA -0.400 52.681 53.050 0.053 0.000 0.952 88 N CB 0.972 39.488 38.487 0.048 0.000 1.081 88 N HN -0.278 nan 8.380 nan 0.000 0.480 89 K N 3.354 123.777 120.400 0.037 0.000 1.980 89 K HA -0.275 4.055 4.320 0.018 0.000 0.223 89 K C 1.820 178.409 176.600 -0.017 0.000 1.052 89 K CA 2.174 58.482 56.287 0.034 0.000 0.974 89 K CB -0.122 32.406 32.500 0.046 0.000 0.734 89 K HN 0.648 nan 8.250 nan 0.000 0.447 90 K N 0.816 121.204 120.400 -0.021 0.000 2.089 90 K HA -0.299 4.032 4.320 0.018 0.000 0.210 90 K C 2.151 178.694 176.600 -0.096 0.000 1.048 90 K CA 1.970 58.225 56.287 -0.053 0.000 0.926 90 K CB -0.361 32.123 32.500 -0.026 0.000 0.714 90 K HN 0.260 nan 8.250 nan 0.000 0.448 91 Q N 0.431 120.190 119.800 -0.067 0.000 2.046 91 Q HA -0.089 4.262 4.340 0.018 0.000 0.200 91 Q C 2.265 178.172 176.000 -0.155 0.000 0.975 91 Q CA 1.266 57.025 55.803 -0.075 0.000 0.836 91 Q CB -0.097 28.634 28.738 -0.012 0.000 0.896 91 Q HN 0.306 nan 8.270 nan 0.000 0.428 92 L N 1.099 122.230 121.223 -0.153 0.000 2.141 92 L HA -0.146 4.204 4.340 0.018 0.000 0.209 92 L C 2.094 178.669 176.870 -0.492 0.000 1.094 92 L CA 1.701 56.407 54.840 -0.223 0.000 0.763 92 L CB -0.329 41.694 42.059 -0.059 0.000 0.908 92 L HN 0.197 nan 8.230 nan 0.000 0.437 93 E N -0.597 119.254 120.200 -0.581 0.000 2.051 93 E HA -0.249 4.112 4.350 0.018 0.000 0.192 93 E C 1.643 177.723 176.600 -0.865 0.000 0.991 93 E CA 1.403 57.117 56.400 -1.143 0.000 0.799 93 E CB 0.004 29.393 29.700 -0.519 0.000 0.748 93 E HN 0.527 nan 8.360 nan 0.000 0.449 94 D N 0.159 120.293 120.400 -0.443 0.000 2.133 94 D HA -0.192 4.459 4.640 0.018 0.000 0.192 94 D C 2.014 178.119 176.300 -0.324 0.000 1.001 94 D CA 1.248 55.078 54.000 -0.284 0.000 0.844 94 D CB -0.398 40.300 40.800 -0.170 0.000 0.944 94 D HN 0.099 nan 8.370 nan 0.000 0.447 95 V N 1.149 120.794 119.914 -0.448 0.000 2.261 95 V HA -0.249 3.882 4.120 0.018 0.000 0.246 95 V C 2.295 178.145 176.094 -0.407 0.000 1.047 95 V CA 1.993 63.946 62.300 -0.578 0.000 1.015 95 V CB -0.795 30.458 31.823 -0.949 0.000 0.642 95 V HN 0.220 nan 8.190 nan 0.000 0.446 96 F N -0.155 119.682 119.950 -0.189 0.000 2.325 96 F HA 0.015 4.552 4.527 0.018 0.000 0.299 96 F C 2.061 177.909 175.800 0.080 0.000 1.090 96 F CA 0.646 58.678 58.000 0.055 0.000 1.392 96 F CB -1.768 37.411 39.000 0.300 0.000 1.053 96 F HN -0.033 nan 8.300 nan 0.000 0.521 97 V N 1.374 121.347 119.914 0.098 0.000 2.237 97 V HA -0.297 3.834 4.120 0.018 0.000 0.245 97 V C 2.615 178.780 176.094 0.118 0.000 1.046 97 V CA 1.991 64.370 62.300 0.133 0.000 1.007 97 V CB -0.930 30.900 31.823 0.011 0.000 0.638 97 V HN 0.498 nan 8.190 nan 0.000 0.445 98 L N -0.293 120.958 121.223 0.046 0.000 1.997 98 L HA -0.223 4.128 4.340 0.018 0.000 0.216 98 L C 2.272 179.218 176.870 0.126 0.000 1.074 98 L CA 2.154 57.043 54.840 0.082 0.000 0.763 98 L CB -0.667 41.414 42.059 0.036 0.000 0.890 98 L HN 0.168 nan 8.230 nan 0.000 0.434 99 L N -0.545 120.751 121.223 0.121 0.000 2.027 99 L HA -0.196 4.155 4.340 0.018 0.000 0.206 99 L C 2.445 179.502 176.870 0.313 0.000 1.074 99 L CA 1.684 56.649 54.840 0.208 0.000 0.745 99 L CB -1.565 40.498 42.059 0.008 0.000 0.898 99 L HN 0.406 nan 8.230 nan 0.000 0.433 100 N N 0.688 119.586 118.700 0.330 0.000 2.094 100 N HA -0.212 4.538 4.740 0.018 0.000 0.191 100 N C 1.614 177.253 175.510 0.214 0.000 1.023 100 N CA 1.363 54.599 53.050 0.310 0.000 0.857 100 N CB -0.180 38.476 38.487 0.281 0.000 1.013 100 N HN 0.468 nan 8.380 nan 0.000 0.426 101 E N -0.548 119.748 120.200 0.160 0.000 2.489 101 E HA 0.117 4.477 4.350 0.018 0.000 0.193 101 E C 0.512 177.136 176.600 0.040 0.000 1.057 101 E CA 0.177 56.628 56.400 0.085 0.000 0.866 101 E CB 0.211 29.953 29.700 0.069 0.000 0.916 101 E HN 0.400 nan 8.360 nan 0.000 0.500 102 N N -0.959 117.797 118.700 0.093 0.000 2.149 102 N HA -0.025 4.726 4.740 0.018 0.000 0.229 102 N C 0.843 176.417 175.510 0.106 0.000 1.284 102 N CA 0.004 53.080 53.050 0.043 0.000 0.864 102 N CB 0.181 38.669 38.487 0.001 0.000 1.169 102 N HN 0.064 nan 8.380 nan 0.000 0.478 103 Y N 2.384 122.721 120.300 0.063 0.000 2.574 103 Y HA 0.018 4.579 4.550 0.017 0.000 0.294 103 Y C 0.545 176.495 175.900 0.083 0.000 1.142 103 Y CA 0.720 58.847 58.100 0.045 0.000 1.314 103 Y CB 0.362 38.815 38.460 -0.010 0.000 0.991 103 Y HN -0.262 nan 8.280 nan 0.000 0.555 104 V N 1.399 121.429 119.914 0.193 0.000 2.333 104 V HA 0.081 4.212 4.120 0.018 0.000 0.274 104 V C 0.796 176.873 176.094 -0.029 0.000 1.028 104 V CA -0.728 61.625 62.300 0.087 0.000 0.851 104 V CB 1.386 33.169 31.823 -0.066 0.000 1.000 104 V HN 0.214 nan 8.190 nan 0.000 0.456 105 E N 2.241 122.428 120.200 -0.023 0.000 2.106 105 E HA -0.115 4.246 4.350 0.018 0.000 0.192 105 E C 0.403 176.970 176.600 -0.056 0.000 0.984 105 E CA 0.930 57.310 56.400 -0.033 0.000 0.806 105 E CB 0.294 29.991 29.700 -0.004 0.000 0.750 105 E HN 0.829 nan 8.360 nan 0.000 0.458 106 D N 0.134 120.480 120.400 -0.090 0.000 2.280 106 D HA 0.066 4.717 4.640 0.018 0.000 0.236 106 D C 0.689 176.902 176.300 -0.145 0.000 1.082 106 D CA -0.483 53.458 54.000 -0.100 0.000 0.834 106 D CB 0.949 41.696 40.800 -0.090 0.000 1.100 106 D HN -0.190 nan 8.370 nan 0.000 0.486 107 R N 1.977 122.414 120.500 -0.104 0.000 2.280 107 R HA 0.126 4.477 4.340 0.018 0.000 0.207 107 R C 0.190 176.425 176.300 -0.109 0.000 1.043 107 R CA 0.751 56.788 56.100 -0.104 0.000 1.006 107 R CB -0.057 30.202 30.300 -0.069 0.000 0.885 107 R HN 0.249 nan 8.270 nan 0.000 0.467 108 D N 0.201 120.538 120.400 -0.106 0.000 2.395 108 D HA 0.258 4.909 4.640 0.018 0.000 0.213 108 D C 1.082 177.318 176.300 -0.107 0.000 1.110 108 D CA 0.448 54.396 54.000 -0.086 0.000 0.835 108 D CB 0.779 41.548 40.800 -0.052 0.000 0.965 108 D HN 0.302 nan 8.370 nan 0.000 0.505 109 A N 0.377 123.077 122.820 -0.200 0.000 2.076 109 A HA 0.123 4.453 4.320 0.018 0.000 0.220 109 A C 1.990 179.512 177.584 -0.105 0.000 1.160 109 A CA 1.779 53.672 52.037 -0.239 0.000 0.653 109 A CB -0.345 18.283 19.000 -0.620 0.000 0.801 109 A HN 0.329 nan 8.150 nan 0.000 0.455 110 G N -2.485 106.248 108.800 -0.112 0.000 2.195 110 G HA2 -0.229 3.741 3.960 0.018 0.000 0.246 110 G HA3 -0.229 3.741 3.960 0.018 0.000 0.246 110 G C 0.118 175.088 174.900 0.117 0.000 0.984 110 G CA 0.418 45.538 45.100 0.034 0.000 0.633 110 G HN 1.525 nan 8.290 nan 0.000 0.525 111 F N -0.319 119.621 119.950 -0.016 0.000 2.576 111 F HA 0.932 5.469 4.527 0.017 0.000 0.313 111 F C -0.337 175.344 175.800 -0.199 0.000 1.078 111 F CA -1.961 55.985 58.000 -0.089 0.000 0.921 111 F CB 1.358 40.346 39.000 -0.020 0.000 1.232 111 F HN 0.005 nan 8.300 nan 0.000 0.459 112 R N 2.374 122.828 120.500 -0.076 0.000 2.670 112 R HA 0.414 4.764 4.340 0.018 0.000 0.289 112 R C -1.461 174.783 176.300 -0.092 0.000 0.965 112 R CA -0.980 55.062 56.100 -0.096 0.000 0.899 112 R CB 2.205 32.504 30.300 -0.003 0.000 1.173 112 R HN 0.775 nan 8.270 nan 0.000 0.456 113 F N 1.480 121.358 119.950 -0.120 0.000 2.563 113 F HA 0.016 4.555 4.527 0.019 0.000 0.363 113 F C 1.437 177.208 175.800 -0.048 0.000 1.123 113 F CA 0.956 58.940 58.000 -0.026 0.000 1.307 113 F CB 0.487 39.498 39.000 0.019 0.000 1.115 113 F HN 0.245 nan 8.300 nan 0.000 0.592 114 N N 4.523 123.233 118.700 0.016 0.000 2.804 114 N HA 0.115 4.865 4.740 0.018 0.000 0.251 114 N C -1.466 173.857 175.510 -0.311 0.000 1.250 114 N CA -0.291 52.706 53.050 -0.089 0.000 0.820 114 N CB 0.305 38.759 38.487 -0.055 0.000 1.156 114 N HN 0.461 nan 8.380 nan 0.000 0.512 115 Y N 0.748 120.946 120.300 -0.171 0.000 2.309 115 Y HA 0.156 4.717 4.550 0.019 0.000 0.327 115 Y C 1.521 177.115 175.900 -0.509 0.000 1.172 115 Y CA -0.004 57.842 58.100 -0.424 0.000 1.280 115 Y CB 1.120 39.366 38.460 -0.357 0.000 1.234 115 Y HN 0.235 nan 8.280 nan 0.000 0.512 116 T N -1.567 112.762 114.554 -0.375 0.000 2.907 116 T HA 0.320 4.681 4.350 0.018 0.000 0.290 116 T C 0.683 175.201 174.700 -0.302 0.000 1.066 116 T CA -1.140 60.613 62.100 -0.580 0.000 1.012 116 T CB 1.772 70.474 68.868 -0.277 0.000 1.184 116 T HN 0.659 nan 8.240 nan 0.000 0.522 117 K N 0.780 121.049 120.400 -0.219 0.000 2.009 117 K HA -0.199 4.132 4.320 0.018 0.000 0.210 117 K C 1.628 178.309 176.600 0.136 0.000 1.049 117 K CA 1.738 58.138 56.287 0.189 0.000 0.929 117 K CB -0.569 32.073 32.500 0.237 0.000 0.714 117 K HN 0.593 nan 8.250 nan 0.000 0.440 118 E N 0.786 121.022 120.200 0.059 0.000 2.086 118 E HA -0.203 4.157 4.350 0.018 0.000 0.200 118 E C 1.760 178.414 176.600 0.090 0.000 1.012 118 E CA 1.764 58.197 56.400 0.055 0.000 0.812 118 E CB -0.444 29.264 29.700 0.013 0.000 0.743 118 E HN 0.397 nan 8.360 nan 0.000 0.453 119 F N -0.330 119.583 119.950 -0.062 0.000 2.051 119 F HA -0.138 4.401 4.527 0.018 0.000 0.296 119 F C 1.901 177.722 175.800 0.035 0.000 1.122 119 F CA 1.482 59.442 58.000 -0.067 0.000 1.201 119 F CB -0.346 38.520 39.000 -0.225 0.000 0.978 119 F HN -0.002 nan 8.300 nan 0.000 0.472 120 F N 0.293 120.354 119.950 0.185 0.000 2.234 120 F HA -0.186 4.352 4.527 0.018 0.000 0.299 120 F C 2.034 177.775 175.800 -0.098 0.000 1.087 120 F CA 0.996 58.983 58.000 -0.022 0.000 1.340 120 F CB -0.618 38.364 39.000 -0.030 0.000 1.031 120 F HN 0.003 nan 8.300 nan 0.000 0.500 121 N N -1.159 117.633 118.700 0.152 0.000 2.585 121 N HA -0.211 4.540 4.740 0.018 0.000 0.188 121 N C 1.108 176.681 175.510 0.105 0.000 1.102 121 N CA 0.827 53.919 53.050 0.071 0.000 0.920 121 N CB -0.218 38.326 38.487 0.095 0.000 0.963 121 N HN 0.488 nan 8.380 nan 0.000 0.447 122 W N -0.806 120.410 121.300 -0.140 0.000 2.866 122 W HA 0.457 5.128 4.660 0.018 0.000 0.258 122 W C 1.790 178.235 176.519 -0.123 0.000 1.183 122 W CA 0.446 57.688 57.345 -0.172 0.000 1.451 122 W CB -0.281 28.993 29.460 -0.310 0.000 0.959 122 W HN -0.035 nan 8.180 nan 0.000 0.622 123 A N 0.553 123.211 122.820 -0.270 0.000 1.887 123 A HA 0.057 4.387 4.320 0.018 0.000 0.212 123 A C 1.859 179.383 177.584 -0.100 0.000 1.198 123 A CA 1.458 53.305 52.037 -0.317 0.000 0.628 123 A CB -0.781 18.183 19.000 -0.060 0.000 0.847 123 A HN 0.259 nan 8.150 nan 0.000 0.449 124 L N -0.998 120.184 121.223 -0.068 0.000 2.209 124 L HA 0.059 4.410 4.340 0.018 0.000 0.207 124 L C 1.723 178.341 176.870 -0.419 0.000 1.094 124 L CA 0.671 55.412 54.840 -0.166 0.000 0.790 124 L CB -0.269 41.507 42.059 -0.472 0.000 0.932 124 L HN 0.135 nan 8.230 nan 0.000 0.447 125 K N 1.088 121.169 120.400 -0.531 0.000 2.589 125 K HA 0.074 4.405 4.320 0.018 0.000 0.204 125 K C 0.594 176.896 176.600 -0.497 0.000 1.029 125 K CA -0.078 55.706 56.287 -0.839 0.000 1.177 125 K CB 0.009 32.281 32.500 -0.381 0.000 0.902 125 K HN 0.092 nan 8.250 nan 0.000 0.501 126 S N 2.233 117.756 115.700 -0.296 0.000 2.549 126 S HA 0.102 4.582 4.470 0.018 0.000 0.286 126 S C -2.444 172.130 174.600 -0.044 0.000 1.314 126 S CA -1.138 56.925 58.200 -0.230 0.000 1.062 126 S CB 0.440 63.606 63.200 -0.057 0.000 0.865 126 S HN 0.013 nan 8.310 nan 0.000 0.498 127 P HA 0.121 nan 4.420 nan 0.000 0.259 127 P C 0.477 177.807 177.300 0.050 0.000 1.163 127 P CA 1.416 64.505 63.100 -0.018 0.000 0.760 127 P CB -0.049 31.634 31.700 -0.028 0.000 0.762 128 G N 2.755 111.559 108.800 0.006 0.000 2.341 128 G HA2 -0.138 3.833 3.960 0.018 0.000 0.278 128 G HA3 -0.138 3.833 3.960 0.018 0.000 0.278 128 G C -0.384 174.448 174.900 -0.114 0.000 1.111 128 G CA -0.534 44.499 45.100 -0.111 0.000 0.982 128 G HN 0.579 nan 8.290 nan 0.000 0.502 129 W N -0.075 121.112 121.300 -0.188 0.000 2.520 129 W HA 0.853 5.524 4.660 0.018 0.000 0.323 129 W C -0.414 175.910 176.519 -0.326 0.000 1.062 129 W CA -2.076 55.141 57.345 -0.213 0.000 1.215 129 W CB 1.373 30.811 29.460 -0.035 0.000 1.340 129 W HN 0.108 nan 8.180 nan 0.000 0.516 130 K N 3.458 123.599 120.400 -0.431 0.000 2.206 130 K HA 0.184 4.515 4.320 0.018 0.000 0.264 130 K C 1.252 177.716 176.600 -0.227 0.000 0.967 130 K CA -0.573 55.382 56.287 -0.552 0.000 0.844 130 K CB 1.608 33.548 32.500 -0.934 0.000 1.099 130 K HN 0.547 nan 8.250 nan 0.000 0.441 131 K N 1.489 121.865 120.400 -0.040 0.000 2.211 131 K HA -0.144 4.187 4.320 0.018 0.000 0.204 131 K C 0.017 176.669 176.600 0.087 0.000 1.047 131 K CA 1.631 58.032 56.287 0.190 0.000 0.935 131 K CB 0.054 32.690 32.500 0.226 0.000 0.728 131 K HN 0.438 nan 8.250 nan 0.000 0.452 132 D N -0.105 120.297 120.400 0.003 0.000 2.378 132 D HA -0.105 4.545 4.640 0.018 0.000 0.222 132 D C 0.474 176.937 176.300 0.272 0.000 0.980 132 D CA 0.700 54.755 54.000 0.092 0.000 0.907 132 D CB -0.040 40.798 40.800 0.063 0.000 0.899 132 D HN 0.418 nan 8.370 nan 0.000 0.527 133 W N -0.073 121.094 121.300 -0.220 0.000 3.127 133 W HA 0.136 4.807 4.660 0.018 0.000 0.344 133 W C 0.258 176.607 176.519 -0.283 0.000 1.151 133 W CA -0.270 56.913 57.345 -0.271 0.000 1.765 133 W CB -0.187 29.112 29.460 -0.269 0.000 1.085 133 W HN 0.015 nan 8.180 nan 0.000 0.596 134 H N 1.161 120.349 119.070 0.196 0.000 2.638 134 H HA 0.312 4.879 4.556 0.018 0.000 0.242 134 H C 0.258 175.591 175.328 0.009 0.000 1.610 134 H CA -0.481 55.610 56.048 0.073 0.000 1.275 134 H CB -0.604 29.326 29.762 0.279 0.000 1.583 134 H HN -0.091 nan 8.280 nan 0.000 0.556 135 I N 0.799 121.313 120.570 -0.093 0.000 2.519 135 I HA 0.367 4.547 4.170 0.018 0.000 0.287 135 I C 1.106 177.257 176.117 0.056 0.000 1.047 135 I CA -0.297 61.003 61.300 0.001 0.000 1.381 135 I CB 1.269 39.230 38.000 -0.066 0.000 1.417 135 I HN 0.352 nan 8.210 nan 0.000 0.540 136 G N 4.496 113.452 108.800 0.260 0.000 2.563 136 G HA2 0.636 4.607 3.960 0.018 0.000 0.302 136 G HA3 0.636 4.607 3.960 0.018 0.000 0.302 136 G C -1.218 173.816 174.900 0.222 0.000 1.301 136 G CA -0.474 44.794 45.100 0.278 0.000 0.965 136 G HN 0.371 nan 8.290 nan 0.000 0.480 137 V N 0.848 120.801 119.914 0.065 0.000 2.547 137 V HA 0.662 4.792 4.120 0.018 0.000 0.299 137 V C 0.101 176.191 176.094 -0.006 0.000 1.040 137 V CA -0.760 61.464 62.300 -0.126 0.000 0.913 137 V CB 1.576 33.180 31.823 -0.365 0.000 0.992 137 V HN 0.744 nan 8.190 nan 0.000 0.449 138 R N 2.016 122.530 120.500 0.024 0.000 2.686 138 R HA 0.601 4.952 4.340 0.018 0.000 0.283 138 R C -1.379 174.984 176.300 0.104 0.000 0.978 138 R CA -0.881 55.259 56.100 0.067 0.000 0.897 138 R CB 2.499 32.822 30.300 0.040 0.000 1.192 138 R HN 0.526 nan 8.270 nan 0.000 0.457 139 V N 4.261 124.210 119.914 0.057 0.000 2.485 139 V HA -0.066 4.065 4.120 0.018 0.000 0.287 139 V C 1.426 177.465 176.094 -0.091 0.000 1.022 139 V CA 0.526 62.770 62.300 -0.093 0.000 1.067 139 V CB 0.671 32.414 31.823 -0.133 0.000 0.967 139 V HN 0.753 nan 8.190 nan 0.000 0.479 140 K N 3.261 123.584 120.400 -0.129 0.000 1.978 140 K HA -0.199 4.132 4.320 0.018 0.000 0.214 140 K C 1.982 178.539 176.600 -0.072 0.000 1.049 140 K CA 1.913 58.150 56.287 -0.084 0.000 0.939 140 K CB -0.047 32.397 32.500 -0.095 0.000 0.721 140 K HN 0.734 nan 8.250 nan 0.000 0.441 141 E N -0.061 120.084 120.200 -0.090 0.000 2.265 141 E HA -0.138 4.223 4.350 0.018 0.000 0.196 141 E C 1.470 178.036 176.600 -0.057 0.000 0.996 141 E CA 1.518 57.876 56.400 -0.069 0.000 0.832 141 E CB 0.227 29.882 29.700 -0.076 0.000 0.756 141 E HN 0.480 nan 8.360 nan 0.000 0.491 142 T N -3.680 110.836 114.554 -0.063 0.000 2.969 142 T HA 0.051 4.412 4.350 0.018 0.000 0.250 142 T C 0.840 175.518 174.700 -0.037 0.000 1.021 142 T CA -0.131 61.939 62.100 -0.050 0.000 1.003 142 T CB 0.619 69.452 68.868 -0.058 0.000 1.040 142 T HN -0.058 nan 8.240 nan 0.000 0.492 143 Q N -0.041 119.737 119.800 -0.035 0.000 2.374 143 Q HA -0.162 4.188 4.340 0.018 0.000 0.218 143 Q C 0.111 176.100 176.000 -0.017 0.000 0.691 143 Q CA 1.084 56.875 55.803 -0.019 0.000 1.340 143 Q CB -1.820 26.911 28.738 -0.012 0.000 1.498 143 Q HN 0.802 nan 8.270 nan 0.000 0.739 144 K N 1.291 121.674 120.400 -0.029 0.000 2.472 144 K HA 0.170 4.500 4.320 0.018 0.000 0.280 144 K C -0.012 176.581 176.600 -0.012 0.000 1.028 144 K CA -0.115 56.153 56.287 -0.031 0.000 1.045 144 K CB 0.210 32.675 32.500 -0.059 0.000 0.902 144 K HN 0.098 nan 8.250 nan 0.000 0.478 145 L N 6.386 127.607 121.223 -0.002 0.000 2.360 145 L HA 0.102 4.453 4.340 0.018 0.000 0.276 145 L C 0.411 177.304 176.870 0.039 0.000 1.121 145 L CA 0.354 55.209 54.840 0.025 0.000 0.845 145 L CB 1.466 43.535 42.059 0.016 0.000 1.143 145 L HN 0.657 nan 8.230 nan 0.000 0.452 146 V N 1.961 121.906 119.914 0.053 0.000 3.548 146 V HA 0.786 4.917 4.120 0.018 0.000 0.279 146 V C 0.347 176.496 176.094 0.093 0.000 1.446 146 V CA 0.523 62.865 62.300 0.070 0.000 1.023 146 V CB -0.143 31.697 31.823 0.028 0.000 0.820 146 V HN 0.883 nan 8.190 nan 0.000 0.438 147 A N -0.031 122.834 122.820 0.075 0.000 2.594 147 A HA 0.903 5.233 4.320 0.018 0.000 0.291 147 A C -1.662 176.055 177.584 0.222 0.000 1.105 147 A CA -0.593 51.501 52.037 0.095 0.000 0.694 147 A CB 2.416 21.398 19.000 -0.030 0.000 1.291 147 A HN 0.987 nan 8.150 nan 0.000 0.410 148 F N 0.723 120.700 119.950 0.046 0.000 2.690 148 F HA 0.673 5.211 4.527 0.018 0.000 0.311 148 F C -2.041 173.813 175.800 0.091 0.000 1.111 148 F CA -0.572 57.468 58.000 0.066 0.000 1.003 148 F CB 1.231 40.247 39.000 0.027 0.000 1.283 148 F HN 0.640 nan 8.300 nan 0.000 0.442 149 I N 4.392 124.523 120.570 -0.731 0.000 2.692 149 I HA 0.429 4.610 4.170 0.018 0.000 0.293 149 I C -1.652 174.058 176.117 -0.678 0.000 1.200 149 I CA -0.055 60.961 61.300 -0.473 0.000 1.036 149 I CB 2.050 39.927 38.000 -0.206 0.000 1.258 149 I HN 0.613 nan 8.210 nan 0.000 0.421 150 S N 5.481 121.018 115.700 -0.271 0.000 2.513 150 S HA 0.936 5.417 4.470 0.018 0.000 0.299 150 S C -0.861 173.778 174.600 0.064 0.000 1.087 150 S CA -0.316 57.891 58.200 0.010 0.000 1.012 150 S CB 1.648 65.096 63.200 0.413 0.000 1.044 150 S HN 0.788 nan 8.310 nan 0.000 0.485 151 A N 3.975 126.860 122.820 0.109 0.000 2.359 151 A HA 0.740 5.071 4.320 0.018 0.000 0.303 151 A C -0.661 177.087 177.584 0.272 0.000 1.066 151 A CA -0.808 51.270 52.037 0.068 0.000 0.730 151 A CB 0.582 19.463 19.000 -0.197 0.000 1.211 151 A HN 1.046 nan 8.150 nan 0.000 0.439 152 I N 0.575 121.298 120.570 0.253 0.000 2.433 152 I HA 0.699 4.880 4.170 0.018 0.000 0.292 152 I C -2.706 173.573 176.117 0.269 0.000 1.001 152 I CA -2.746 58.739 61.300 0.310 0.000 1.119 152 I CB 2.469 40.610 38.000 0.235 0.000 1.289 152 I HN 0.291 nan 8.210 nan 0.000 0.438 153 P HA 0.218 nan 4.420 nan 0.000 0.276 153 P C -0.640 176.740 177.300 0.134 0.000 1.230 153 P CA -0.054 63.209 63.100 0.273 0.000 0.776 153 P CB 1.541 33.419 31.700 0.298 0.000 0.888 154 V N -0.436 119.534 119.914 0.093 0.000 3.159 154 V HA 0.772 4.903 4.120 0.018 0.000 0.308 154 V C -0.374 175.731 176.094 0.019 0.000 1.190 154 V CA -0.989 61.322 62.300 0.019 0.000 1.037 154 V CB 1.659 33.467 31.823 -0.026 0.000 1.060 154 V HN 0.632 nan 8.190 nan 0.000 0.437 155 T N 1.314 115.856 114.554 -0.019 0.000 2.756 155 T HA 0.725 5.086 4.350 0.018 0.000 0.290 155 T C -0.397 174.275 174.700 -0.047 0.000 0.985 155 T CA -0.484 61.610 62.100 -0.010 0.000 0.955 155 T CB 0.600 69.475 68.868 0.012 0.000 0.930 155 T HN 0.747 nan 8.240 nan 0.000 0.451 156 L N 2.986 124.178 121.223 -0.052 0.000 2.379 156 L HA 0.730 5.081 4.340 0.018 0.000 0.269 156 L C 0.934 177.757 176.870 -0.078 0.000 1.084 156 L CA -1.058 53.741 54.840 -0.068 0.000 0.802 156 L CB 1.379 43.386 42.059 -0.086 0.000 1.175 156 L HN 0.940 nan 8.230 nan 0.000 0.448 157 G N 1.169 109.936 108.800 -0.056 0.000 2.502 157 G HA2 0.553 4.524 3.960 0.018 0.000 0.311 157 G HA3 0.553 4.524 3.960 0.018 0.000 0.311 157 G C -1.074 173.790 174.900 -0.060 0.000 1.270 157 G CA -0.223 44.848 45.100 -0.049 0.000 0.948 157 G HN 0.280 nan 8.290 nan 0.000 0.487 158 V N 2.911 122.773 119.914 -0.087 0.000 2.350 158 V HA 0.404 4.535 4.120 0.018 0.000 0.285 158 V C 0.623 176.722 176.094 0.008 0.000 1.014 158 V CA -1.041 61.223 62.300 -0.060 0.000 0.831 158 V CB 0.874 32.613 31.823 -0.140 0.000 1.000 158 V HN 0.977 nan 8.190 nan 0.000 0.433 159 R N 3.895 124.405 120.500 0.017 0.000 3.092 159 R HA -0.259 4.092 4.340 0.018 0.000 0.245 159 R C 1.410 177.723 176.300 0.021 0.000 0.881 159 R CA 0.761 56.876 56.100 0.025 0.000 0.614 159 R CB -1.420 28.903 30.300 0.039 0.000 1.128 159 R HN 1.522 nan 8.270 nan 0.000 0.483 160 G N -0.239 108.566 108.800 0.007 0.000 2.900 160 G HA2 -0.406 3.564 3.960 0.018 0.000 0.223 160 G HA3 -0.406 3.564 3.960 0.018 0.000 0.223 160 G C 0.099 175.003 174.900 0.007 0.000 1.293 160 G CA 0.446 45.548 45.100 0.004 0.000 0.792 160 G HN 0.395 nan 8.290 nan 0.000 0.527 161 K N 2.017 122.430 120.400 0.021 0.000 2.447 161 K HA 0.307 4.638 4.320 0.018 0.000 0.281 161 K C 0.612 177.205 176.600 -0.012 0.000 1.031 161 K CA 0.121 56.425 56.287 0.027 0.000 1.019 161 K CB 0.774 33.325 32.500 0.084 0.000 0.918 161 K HN 0.589 nan 8.250 nan 0.000 0.476 162 Q N 2.669 122.465 119.800 -0.007 0.000 2.296 162 Q HA 0.154 4.505 4.340 0.018 0.000 0.262 162 Q C -1.111 174.855 176.000 -0.057 0.000 0.981 162 Q CA -0.352 55.436 55.803 -0.025 0.000 0.905 162 Q CB 0.699 29.439 28.738 0.004 0.000 1.186 162 Q HN 0.334 nan 8.270 nan 0.000 0.399 163 V N 7.425 127.268 119.914 -0.119 0.000 2.340 163 V HA 0.327 4.457 4.120 0.018 0.000 0.277 163 V C -2.250 173.781 176.094 -0.105 0.000 1.017 163 V CA -1.634 60.533 62.300 -0.221 0.000 0.820 163 V CB 1.229 32.757 31.823 -0.492 0.000 1.028 163 V HN 0.856 nan 8.190 nan 0.000 0.436 164 P HA 0.117 nan 4.420 nan 0.000 0.264 164 P C 0.192 177.611 177.300 0.198 0.000 1.537 164 P CA 0.648 63.813 63.100 0.109 0.000 1.189 164 P CB 0.432 32.224 31.700 0.154 0.000 1.687 165 S N 2.559 118.342 115.700 0.138 0.000 2.694 165 S HA 0.725 5.206 4.470 0.018 0.000 0.286 165 S C -0.314 174.364 174.600 0.130 0.000 1.080 165 S CA -0.810 57.500 58.200 0.184 0.000 0.953 165 S CB 1.408 64.703 63.200 0.158 0.000 1.313 165 S HN 0.216 nan 8.310 nan 0.000 0.555 166 V N 0.223 120.204 119.914 0.111 0.000 2.851 166 V HA 0.473 4.604 4.120 0.018 0.000 0.307 166 V C -1.540 174.606 176.094 0.085 0.000 1.129 166 V CA -0.600 61.745 62.300 0.075 0.000 0.932 166 V CB 1.944 33.730 31.823 -0.062 0.000 1.024 166 V HN 0.977 nan 8.190 nan 0.000 0.426 167 E N 4.230 124.488 120.200 0.096 0.000 2.283 167 E HA 0.481 4.842 4.350 0.018 0.000 0.278 167 E C -1.230 175.416 176.600 0.076 0.000 1.027 167 E CA -0.463 56.001 56.400 0.105 0.000 0.843 167 E CB 1.932 31.695 29.700 0.105 0.000 1.062 167 E HN 0.460 nan 8.360 nan 0.000 0.401 168 I N 3.554 124.177 120.570 0.087 0.000 2.404 168 I HA 0.301 4.482 4.170 0.018 0.000 0.293 168 I C -0.204 175.922 176.117 0.014 0.000 0.992 168 I CA -0.217 61.104 61.300 0.033 0.000 1.149 168 I CB 1.308 39.305 38.000 -0.007 0.000 1.315 168 I HN 0.390 nan 8.210 nan 0.000 0.446 169 N N 3.925 122.588 118.700 -0.062 0.000 2.927 169 N HA 0.471 5.221 4.740 0.018 0.000 0.248 169 N C -0.848 174.594 175.510 -0.114 0.000 1.443 169 N CA -0.657 52.238 53.050 -0.257 0.000 0.870 169 N CB 1.443 39.498 38.487 -0.721 0.000 1.444 169 N HN 0.414 nan 8.380 nan 0.000 0.519 170 F N -1.245 118.899 119.950 0.324 0.000 3.074 170 F HA -0.243 4.294 4.527 0.017 0.000 0.287 170 F C 0.211 176.251 175.800 0.399 0.000 0.932 170 F CA -0.260 57.974 58.000 0.389 0.000 0.995 170 F CB -1.348 37.858 39.000 0.342 0.000 0.966 170 F HN 0.271 nan 8.300 nan 0.000 0.721 171 L N 1.564 123.007 121.223 0.366 0.000 2.455 171 L HA 0.511 4.861 4.340 0.018 0.000 0.272 171 L C 0.026 177.051 176.870 0.258 0.000 1.174 171 L CA -0.211 54.769 54.840 0.233 0.000 0.869 171 L CB 1.135 43.255 42.059 0.101 0.000 1.130 171 L HN 0.437 nan 8.230 nan 0.000 0.474 172 C N 5.450 124.890 119.300 0.234 0.000 2.832 172 C HA 0.631 5.101 4.460 0.018 0.000 0.383 172 C C -0.936 174.135 174.990 0.136 0.000 1.046 172 C CA -0.658 58.480 59.018 0.200 0.000 1.242 172 C CB 0.755 28.688 27.740 0.322 0.000 1.693 172 C HN 0.668 nan 8.230 nan 0.000 0.497 173 V N 5.454 125.409 119.914 0.069 0.000 2.459 173 V HA 0.375 4.506 4.120 0.018 0.000 0.295 173 V C 0.310 176.450 176.094 0.077 0.000 1.029 173 V CA -0.426 61.904 62.300 0.051 0.000 0.874 173 V CB 1.454 33.272 31.823 -0.008 0.000 0.985 173 V HN 0.958 nan 8.190 nan 0.000 0.438 174 H N 3.239 122.319 119.070 0.017 0.000 3.115 174 H HA -0.018 4.549 4.556 0.018 0.000 0.324 174 H C 1.244 176.582 175.328 0.017 0.000 1.007 174 H CA 0.969 57.034 56.048 0.028 0.000 1.385 174 H CB 0.651 30.433 29.762 0.033 0.000 1.351 174 H HN 0.608 nan 8.280 nan 0.000 0.592 175 K N 2.683 122.886 120.400 -0.329 0.000 2.209 175 K HA -0.197 4.133 4.320 0.018 0.000 0.204 175 K C 1.779 178.369 176.600 -0.017 0.000 1.048 175 K CA 1.325 57.516 56.287 -0.160 0.000 0.940 175 K CB 0.124 32.499 32.500 -0.208 0.000 0.729 175 K HN 0.578 nan 8.250 nan 0.000 0.451 176 Q N 0.653 120.543 119.800 0.149 0.000 2.297 176 Q HA -0.008 4.343 4.340 0.018 0.000 0.204 176 Q C 0.761 176.850 176.000 0.148 0.000 0.962 176 Q CA 0.815 56.742 55.803 0.207 0.000 0.879 176 Q CB 0.322 29.261 28.738 0.335 0.000 0.947 176 Q HN 0.362 nan 8.270 nan 0.000 0.462 177 L N -1.737 119.577 121.223 0.152 0.000 2.839 177 L HA 0.577 4.927 4.340 0.018 0.000 0.259 177 L C -0.505 176.382 176.870 0.027 0.000 1.369 177 L CA -0.620 54.268 54.840 0.081 0.000 0.845 177 L CB 0.609 42.726 42.059 0.096 0.000 1.181 177 L HN -0.168 nan 8.230 nan 0.000 0.529 178 R N -0.315 120.197 120.500 0.019 0.000 2.541 178 R HA 0.469 4.820 4.340 0.018 0.000 0.254 178 R C 0.820 177.111 176.300 -0.014 0.000 1.130 178 R CA -0.119 55.976 56.100 -0.007 0.000 1.152 178 R CB 0.933 31.228 30.300 -0.008 0.000 1.222 178 R HN 0.495 nan 8.270 nan 0.000 0.579 179 S N -0.228 115.458 115.700 -0.022 0.000 3.419 179 S HA -0.173 4.308 4.470 0.018 0.000 0.350 179 S C 0.086 174.669 174.600 -0.029 0.000 1.128 179 S CA 1.318 59.504 58.200 -0.022 0.000 0.999 179 S CB -0.956 62.238 63.200 -0.011 0.000 0.923 179 S HN 0.567 nan 8.310 nan 0.000 0.522 180 K N 0.377 120.750 120.400 -0.044 0.000 2.726 180 K HA 0.223 4.553 4.320 0.018 0.000 0.209 180 K C 0.174 176.725 176.600 -0.082 0.000 1.082 180 K CA -0.701 55.556 56.287 -0.050 0.000 1.081 180 K CB 0.406 32.883 32.500 -0.039 0.000 0.830 180 K HN 0.055 nan 8.250 nan 0.000 0.470 181 R N 0.775 121.220 120.500 -0.092 0.000 3.358 181 R HA -0.199 4.151 4.340 0.018 0.000 0.248 181 R C 0.683 176.877 176.300 -0.177 0.000 0.981 181 R CA 0.280 56.300 56.100 -0.132 0.000 0.662 181 R CB -2.064 28.175 30.300 -0.101 0.000 1.037 181 R HN 0.342 nan 8.270 nan 0.000 0.460 182 L N -1.091 120.020 121.223 -0.186 0.000 2.477 182 L HA 0.061 4.411 4.340 0.018 0.000 0.220 182 L C 1.789 178.523 176.870 -0.227 0.000 1.106 182 L CA 1.296 56.003 54.840 -0.223 0.000 0.851 182 L CB 0.196 42.101 42.059 -0.256 0.000 0.994 182 L HN 0.161 nan 8.230 nan 0.000 0.462 183 T N 0.498 114.910 114.554 -0.237 0.000 2.777 183 T HA -0.053 4.308 4.350 0.018 0.000 0.266 183 T C -0.679 173.738 174.700 -0.472 0.000 1.040 183 T CA 1.503 63.443 62.100 -0.267 0.000 1.141 183 T CB -0.833 67.916 68.868 -0.198 0.000 0.868 183 T HN 0.238 nan 8.240 nan 0.000 0.444 184 P HA -0.039 nan 4.420 nan 0.000 0.215 184 P C 1.375 178.359 177.300 -0.528 0.000 1.157 184 P CA 0.830 63.234 63.100 -1.161 0.000 0.868 184 P CB -0.255 30.836 31.700 -1.014 0.000 0.788 185 V N -1.635 118.106 119.914 -0.288 0.000 3.444 185 V HA -0.078 4.053 4.120 0.018 0.000 0.271 185 V C 1.995 178.122 176.094 0.055 0.000 1.188 185 V CA 1.150 63.403 62.300 -0.079 0.000 1.168 185 V CB -1.258 30.540 31.823 -0.041 0.000 0.810 185 V HN 0.083 nan 8.190 nan 0.000 0.500 186 L N -1.162 120.018 121.223 -0.071 0.000 2.362 186 L HA 0.214 4.565 4.340 0.018 0.000 0.204 186 L C 2.141 178.930 176.870 -0.134 0.000 1.060 186 L CA 0.731 55.569 54.840 -0.003 0.000 0.827 186 L CB 0.037 42.068 42.059 -0.048 0.000 1.027 186 L HN 0.152 nan 8.230 nan 0.000 0.474 187 I N 0.051 120.486 120.570 -0.224 0.000 2.142 187 I HA -0.326 3.855 4.170 0.018 0.000 0.240 187 I C 2.359 178.341 176.117 -0.224 0.000 1.078 187 I CA 1.489 62.642 61.300 -0.244 0.000 1.343 187 I CB -0.273 37.578 38.000 -0.248 0.000 1.046 187 I HN 0.149 nan 8.210 nan 0.000 0.405 188 K N 0.380 120.691 120.400 -0.149 0.000 2.074 188 K HA -0.290 4.041 4.320 0.018 0.000 0.209 188 K C 2.077 178.572 176.600 -0.176 0.000 1.048 188 K CA 2.046 58.275 56.287 -0.097 0.000 0.926 188 K CB -0.213 32.273 32.500 -0.022 0.000 0.713 188 K HN 0.202 nan 8.250 nan 0.000 0.444 189 E N 0.995 121.062 120.200 -0.221 0.000 2.106 189 E HA -0.164 4.197 4.350 0.018 0.000 0.192 189 E C 1.763 178.121 176.600 -0.404 0.000 0.984 189 E CA 0.836 57.008 56.400 -0.380 0.000 0.806 189 E CB -0.077 29.227 29.700 -0.660 0.000 0.750 189 E HN 0.096 nan 8.360 nan 0.000 0.458 190 I N 0.674 121.024 120.570 -0.366 0.000 2.252 190 I HA -0.184 3.996 4.170 0.018 0.000 0.245 190 I C 1.826 177.666 176.117 -0.462 0.000 1.102 190 I CA 1.337 62.385 61.300 -0.420 0.000 1.385 190 I CB -1.138 36.639 38.000 -0.373 0.000 1.064 190 I HN 0.166 nan 8.210 nan 0.000 0.414 191 T N 1.181 115.496 114.554 -0.398 0.000 2.570 191 T HA -0.277 4.083 4.350 0.018 0.000 0.266 191 T C 2.042 176.564 174.700 -0.296 0.000 1.071 191 T CA 1.991 63.883 62.100 -0.346 0.000 1.172 191 T CB -0.296 68.438 68.868 -0.222 0.000 0.864 191 T HN 0.316 nan 8.240 nan 0.000 0.421 192 R N 0.854 121.207 120.500 -0.245 0.000 2.113 192 R HA -0.130 4.221 4.340 0.018 0.000 0.231 192 R C 2.645 178.783 176.300 -0.270 0.000 1.129 192 R CA 1.750 57.721 56.100 -0.214 0.000 0.915 192 R CB -0.257 29.929 30.300 -0.190 0.000 0.837 192 R HN 0.318 nan 8.270 nan 0.000 0.430 193 R N -0.241 120.071 120.500 -0.314 0.000 2.153 193 R HA -0.181 4.170 4.340 0.018 0.000 0.252 193 R C 2.259 178.382 176.300 -0.296 0.000 1.158 193 R CA 1.933 57.873 56.100 -0.266 0.000 0.975 193 R CB -0.418 29.711 30.300 -0.284 0.000 0.871 193 R HN 0.227 nan 8.270 nan 0.000 0.450 194 V N 0.922 120.484 119.914 -0.586 0.000 2.273 194 V HA -0.188 3.943 4.120 0.018 0.000 0.242 194 V C 1.753 177.534 176.094 -0.522 0.000 1.035 194 V CA 1.650 63.513 62.300 -0.730 0.000 1.013 194 V CB -0.662 30.559 31.823 -1.004 0.000 0.652 194 V HN 0.403 nan 8.190 nan 0.000 0.452 195 N N 0.160 118.508 118.700 -0.586 0.000 2.122 195 N HA -0.285 4.466 4.740 0.018 0.000 0.199 195 N C 1.581 176.652 175.510 -0.731 0.000 1.007 195 N CA 1.350 53.862 53.050 -0.897 0.000 0.892 195 N CB -0.202 38.013 38.487 -0.455 0.000 1.050 195 N HN 0.257 nan 8.380 nan 0.000 0.468 196 K N 0.416 120.629 120.400 -0.311 0.000 2.675 196 K HA -0.049 4.281 4.320 0.018 0.000 0.194 196 K C 0.003 176.562 176.600 -0.069 0.000 1.029 196 K CA 0.451 56.666 56.287 -0.120 0.000 0.980 196 K CB -0.323 32.141 32.500 -0.060 0.000 0.803 196 K HN 0.372 nan 8.250 nan 0.000 0.493 197 C N 0.372 119.586 119.300 -0.144 0.000 3.245 197 C HA 0.160 4.631 4.460 0.018 0.000 0.254 197 C C 0.022 174.982 174.990 -0.049 0.000 1.931 197 C CA -0.745 58.267 59.018 -0.010 0.000 1.726 197 C CB -0.275 27.585 27.740 0.199 0.000 3.348 197 C HN 0.504 nan 8.230 nan 0.000 0.458 198 D N 0.811 121.135 120.400 -0.126 0.000 3.079 198 D HA -0.158 4.493 4.640 0.018 0.000 0.214 198 D C -0.106 176.120 176.300 -0.123 0.000 1.145 198 D CA 1.071 55.153 54.000 0.136 0.000 0.958 198 D CB -0.810 40.134 40.800 0.240 0.000 1.117 198 D HN 0.497 nan 8.370 nan 0.000 0.416 199 I N -0.142 120.049 120.570 -0.632 0.000 2.378 199 I HA 0.246 4.427 4.170 0.018 0.000 0.291 199 I C 0.202 175.811 176.117 -0.847 0.000 0.992 199 I CA -0.496 60.548 61.300 -0.427 0.000 1.154 199 I CB 0.944 38.861 38.000 -0.138 0.000 1.315 199 I HN -0.081 nan 8.210 nan 0.000 0.448 200 W N 4.911 126.125 121.300 -0.143 0.000 2.075 200 W HA 0.326 4.997 4.660 0.018 0.000 0.332 200 W C -0.025 176.079 176.519 -0.692 0.000 0.905 200 W CA -0.208 56.896 57.345 -0.400 0.000 2.126 200 W CB 0.210 29.401 29.460 -0.448 0.000 1.143 200 W HN 0.388 nan 8.180 nan 0.000 0.542 201 H N 0.056 119.314 119.070 0.313 0.000 3.046 201 H HA 0.788 5.354 4.556 0.018 0.000 0.361 201 H C -0.842 174.651 175.328 0.274 0.000 1.235 201 H CA -1.099 55.149 56.048 0.333 0.000 1.146 201 H CB 1.656 31.561 29.762 0.237 0.000 1.859 201 H HN -0.144 nan 8.280 nan 0.000 0.548 202 A N 1.716 124.817 122.820 0.470 0.000 2.574 202 A HA 0.489 4.820 4.320 0.018 0.000 0.297 202 A C -1.825 175.973 177.584 0.357 0.000 1.062 202 A CA -0.608 51.629 52.037 0.333 0.000 0.686 202 A CB 2.226 21.369 19.000 0.239 0.000 1.285 202 A HN 0.392 nan 8.150 nan 0.000 0.403 203 L N 2.594 123.972 121.223 0.258 0.000 2.307 203 L HA 0.857 5.208 4.340 0.018 0.000 0.284 203 L C -1.037 176.010 176.870 0.296 0.000 1.023 203 L CA -0.294 54.677 54.840 0.220 0.000 0.810 203 L CB 0.949 43.099 42.059 0.152 0.000 1.231 203 L HN 0.792 nan 8.230 nan 0.000 0.423 204 Y N 1.143 121.558 120.300 0.191 0.000 2.562 204 Y HA 0.896 5.457 4.550 0.018 0.000 0.345 204 Y C -0.683 175.329 175.900 0.186 0.000 1.045 204 Y CA -0.852 57.347 58.100 0.165 0.000 1.028 204 Y CB 1.209 39.766 38.460 0.162 0.000 1.297 204 Y HN 0.646 nan 8.280 nan 0.000 0.463 205 T N -0.237 114.446 114.554 0.216 0.000 2.916 205 T HA 0.983 5.344 4.350 0.018 0.000 0.292 205 T C -0.720 174.110 174.700 0.217 0.000 1.055 205 T CA -0.445 61.667 62.100 0.020 0.000 1.009 205 T CB 1.787 70.515 68.868 -0.234 0.000 1.118 205 T HN 1.574 nan 8.240 nan 0.000 0.497 206 A N 0.147 123.081 122.820 0.189 0.000 2.604 206 A HA 0.820 5.151 4.320 0.018 0.000 0.295 206 A C 0.885 178.599 177.584 0.217 0.000 1.067 206 A CA -0.410 51.794 52.037 0.278 0.000 0.683 206 A CB 0.988 20.242 19.000 0.423 0.000 1.281 206 A HN 1.174 nan 8.150 nan 0.000 0.407 207 G N 0.616 109.553 108.800 0.230 0.000 2.430 207 G HA2 0.243 4.214 3.960 0.018 0.000 0.216 207 G HA3 0.243 4.214 3.960 0.018 0.000 0.216 207 G C 0.881 175.922 174.900 0.234 0.000 1.146 207 G CA 1.158 46.405 45.100 0.245 0.000 0.793 207 G HN 1.131 nan 8.290 nan 0.000 0.537 208 I N 0.065 120.769 120.570 0.223 0.000 2.764 208 I HA 0.419 4.599 4.170 0.018 0.000 0.294 208 I C -0.384 175.887 176.117 0.256 0.000 1.045 208 I CA -0.536 60.888 61.300 0.206 0.000 1.340 208 I CB 1.412 39.513 38.000 0.169 0.000 1.436 208 I HN -0.205 nan 8.210 nan 0.000 0.567 209 V N 6.547 126.597 119.914 0.227 0.000 2.387 209 V HA 0.245 4.376 4.120 0.018 0.000 0.260 209 V C 0.740 176.995 176.094 0.270 0.000 1.054 209 V CA -0.155 62.314 62.300 0.282 0.000 0.967 209 V CB 0.172 32.118 31.823 0.204 0.000 1.036 209 V HN 0.556 nan 8.190 nan 0.000 0.481 210 L N 7.062 128.375 121.223 0.149 0.000 2.397 210 L HA 0.585 4.936 4.340 0.018 0.000 0.266 210 L C -2.146 174.557 176.870 -0.278 0.000 1.040 210 L CA -2.098 52.609 54.840 -0.222 0.000 0.800 210 L CB 1.982 43.557 42.059 -0.808 0.000 1.324 210 L HN 0.373 nan 8.230 nan 0.000 0.469 211 P HA 0.281 nan 4.420 nan 0.000 0.283 211 P C -0.622 176.293 177.300 -0.642 0.000 1.412 211 P CA 0.017 62.616 63.100 -0.834 0.000 0.912 211 P CB 1.202 32.508 31.700 -0.656 0.000 1.132 212 A N 4.270 126.829 122.820 -0.435 0.000 2.361 212 A HA 0.068 4.399 4.320 0.018 0.000 0.222 212 A C -2.537 175.145 177.584 0.164 0.000 2.888 212 A CA -0.474 51.496 52.037 -0.112 0.000 1.645 212 A CB -1.298 17.659 19.000 -0.072 0.000 0.168 212 A HN 0.350 nan 8.150 nan 0.000 0.609 213 P HA 0.204 nan 4.420 nan 0.000 0.266 213 P C 1.030 178.325 177.300 -0.009 0.000 1.419 213 P CA 0.500 63.632 63.100 0.054 0.000 1.112 213 P CB 1.070 32.847 31.700 0.128 0.000 1.438 214 V N 2.558 122.450 119.914 -0.036 0.000 2.626 214 V HA -0.059 4.071 4.120 0.018 0.000 0.252 214 V C 0.871 176.944 176.094 -0.035 0.000 1.067 214 V CA 1.939 64.228 62.300 -0.019 0.000 1.081 214 V CB -0.016 31.802 31.823 -0.007 0.000 0.686 214 V HN 0.639 nan 8.190 nan 0.000 0.468 215 S N -2.019 113.662 115.700 -0.032 0.000 2.552 215 S HA 0.538 5.018 4.470 0.018 0.000 0.272 215 S C -0.849 173.817 174.600 0.111 0.000 1.150 215 S CA -0.273 57.920 58.200 -0.011 0.000 0.849 215 S CB 2.184 65.299 63.200 -0.140 0.000 1.113 215 S HN 0.303 nan 8.310 nan 0.000 0.458 216 T N 2.408 117.023 114.554 0.101 0.000 2.881 216 T HA 0.595 4.955 4.350 0.018 0.000 0.291 216 T C -0.880 173.922 174.700 0.170 0.000 0.990 216 T CA -0.351 61.831 62.100 0.136 0.000 0.976 216 T CB 0.620 69.518 68.868 0.050 0.000 0.970 216 T HN 0.688 nan 8.240 nan 0.000 0.438 217 C N 2.196 121.633 119.300 0.229 0.000 2.595 217 C HA 0.803 5.274 4.460 0.018 0.000 0.338 217 C C 0.213 175.268 174.990 0.108 0.000 1.219 217 C CA -1.017 58.094 59.018 0.155 0.000 1.811 217 C CB 1.655 29.501 27.740 0.177 0.000 2.313 217 C HN 0.948 nan 8.230 nan 0.000 0.499 218 R N 0.492 121.000 120.500 0.013 0.000 2.534 218 R HA 0.513 4.864 4.340 0.018 0.000 0.301 218 R C -1.577 174.609 176.300 -0.190 0.000 0.961 218 R CA -0.330 55.704 56.100 -0.110 0.000 0.871 218 R CB 0.737 30.973 30.300 -0.105 0.000 1.170 218 R HN 0.762 nan 8.270 nan 0.000 0.446 219 Y N 1.639 121.847 120.300 -0.152 0.000 2.379 219 Y HA 0.152 4.713 4.550 0.018 0.000 0.337 219 Y C 0.906 176.614 175.900 -0.321 0.000 1.238 219 Y CA 0.718 58.704 58.100 -0.190 0.000 1.405 219 Y CB 1.331 39.688 38.460 -0.171 0.000 1.310 219 Y HN 0.625 nan 8.280 nan 0.000 0.569 220 T N -0.904 113.536 114.554 -0.189 0.000 2.883 220 T HA 0.535 4.896 4.350 0.018 0.000 0.296 220 T C -1.355 173.107 174.700 -0.397 0.000 1.117 220 T CA -1.148 60.806 62.100 -0.243 0.000 1.006 220 T CB 1.793 70.681 68.868 0.035 0.000 1.191 220 T HN 0.564 nan 8.240 nan 0.000 0.508 221 H N 0.655 119.795 119.070 0.116 0.000 2.667 221 H HA 0.499 5.066 4.556 0.019 0.000 0.353 221 H C -0.683 174.523 175.328 -0.204 0.000 1.072 221 H CA -0.816 55.210 56.048 -0.037 0.000 1.214 221 H CB 1.932 31.637 29.762 -0.095 0.000 1.600 221 H HN 0.358 nan 8.280 nan 0.000 0.527 222 R N 3.497 123.765 120.500 -0.386 0.000 2.215 222 R HA 0.295 4.646 4.340 0.018 0.000 0.336 222 R C -2.865 173.252 176.300 -0.305 0.000 0.996 222 R CA -2.111 53.613 56.100 -0.627 0.000 0.847 222 R CB 0.786 30.269 30.300 -1.361 0.000 1.127 222 R HN 0.379 nan 8.270 nan 0.000 0.465 223 P HA 0.017 nan 4.420 nan 0.000 0.263 223 P C 0.299 177.505 177.300 -0.156 0.000 1.195 223 P CA 0.294 63.334 63.100 -0.100 0.000 0.762 223 P CB 0.588 32.327 31.700 0.065 0.000 0.799 224 L N 1.886 123.004 121.223 -0.175 0.000 2.388 224 L HA 0.216 4.567 4.340 0.018 0.000 0.209 224 L C 0.955 177.740 176.870 -0.142 0.000 1.061 224 L CA 0.697 55.415 54.840 -0.203 0.000 0.834 224 L CB -0.118 41.789 42.059 -0.253 0.000 1.029 224 L HN 0.312 nan 8.230 nan 0.000 0.473 225 N N -0.594 118.030 118.700 -0.125 0.000 2.804 225 N HA 0.023 4.774 4.740 0.018 0.000 0.251 225 N C 0.134 175.612 175.510 -0.052 0.000 1.250 225 N CA -0.619 52.379 53.050 -0.088 0.000 0.820 225 N CB 0.459 38.861 38.487 -0.141 0.000 1.156 225 N HN 0.203 nan 8.380 nan 0.000 0.512 226 W N 3.952 125.172 121.300 -0.133 0.000 2.333 226 W HA -0.147 4.518 4.660 0.009 0.000 0.316 226 W C 2.003 178.489 176.519 -0.054 0.000 1.215 226 W CA 1.849 59.132 57.345 -0.103 0.000 1.278 226 W CB 0.148 29.542 29.460 -0.109 0.000 1.154 226 W HN 0.475 nan 8.180 nan 0.000 0.486 227 K N 1.037 121.592 120.400 0.259 0.000 2.034 227 K HA -0.298 4.032 4.320 0.018 0.000 0.214 227 K C 2.150 178.668 176.600 -0.137 0.000 1.051 227 K CA 2.474 58.851 56.287 0.151 0.000 0.931 227 K CB -0.634 31.992 32.500 0.209 0.000 0.715 227 K HN 0.135 nan 8.250 nan 0.000 0.446 228 K N 0.198 120.462 120.400 -0.226 0.000 1.991 228 K HA -0.147 4.184 4.320 0.018 0.000 0.212 228 K C 2.127 178.400 176.600 -0.545 0.000 1.049 228 K CA 1.838 57.810 56.287 -0.524 0.000 0.932 228 K CB -0.296 31.832 32.500 -0.621 0.000 0.717 228 K HN 0.179 nan 8.250 nan 0.000 0.441 229 L N 0.056 120.996 121.223 -0.472 0.000 2.051 229 L HA -0.264 4.087 4.340 0.018 0.000 0.214 229 L C 2.535 179.163 176.870 -0.403 0.000 1.076 229 L CA 1.816 56.399 54.840 -0.428 0.000 0.758 229 L CB -0.525 41.304 42.059 -0.383 0.000 0.890 229 L HN 0.371 nan 8.230 nan 0.000 0.433 230 Y N 0.416 120.264 120.300 -0.753 0.000 2.220 230 Y HA -0.188 4.367 4.550 0.009 0.000 0.291 230 Y C 2.533 178.211 175.900 -0.371 0.000 1.129 230 Y CA 1.152 58.816 58.100 -0.728 0.000 1.161 230 Y CB 0.183 37.811 38.460 -1.385 0.000 0.997 230 Y HN 0.082 nan 8.280 nan 0.000 0.522 231 E N -0.258 119.704 120.200 -0.397 0.000 2.401 231 E HA -0.098 4.263 4.350 0.018 0.000 0.199 231 E C 1.462 177.940 176.600 -0.204 0.000 1.023 231 E CA 0.632 56.873 56.400 -0.265 0.000 0.859 231 E CB 0.217 29.926 29.700 0.015 0.000 0.780 231 E HN 0.370 nan 8.360 nan 0.000 0.523 232 V N 0.609 120.368 119.914 -0.258 0.000 3.477 232 V HA -0.021 4.109 4.120 0.018 0.000 0.297 232 V C -0.305 175.774 176.094 -0.025 0.000 1.433 232 V CA 0.176 62.377 62.300 -0.165 0.000 1.052 232 V CB 0.113 31.735 31.823 -0.334 0.000 0.895 232 V HN 0.068 nan 8.190 nan 0.000 0.438 233 D N -1.056 119.283 120.400 -0.101 0.000 3.068 233 D HA -0.214 4.437 4.640 0.018 0.000 0.218 233 D C 0.589 176.923 176.300 0.056 0.000 1.145 233 D CA 0.783 54.756 54.000 -0.045 0.000 0.896 233 D CB -1.539 39.252 40.800 -0.014 0.000 1.105 233 D HN 0.459 nan 8.370 nan 0.000 0.423 234 F N 0.283 120.086 119.950 -0.245 0.000 2.765 234 F HA 0.207 4.743 4.527 0.016 0.000 0.302 234 F C 1.366 177.012 175.800 -0.258 0.000 1.111 234 F CA 0.649 58.485 58.000 -0.273 0.000 1.359 234 F CB 0.944 39.740 39.000 -0.340 0.000 1.097 234 F HN -0.128 nan 8.300 nan 0.000 0.577 235 T N -1.126 113.382 114.554 -0.077 0.000 3.012 235 T HA 0.570 4.931 4.350 0.018 0.000 0.330 235 T C -0.104 174.642 174.700 0.078 0.000 1.321 235 T CA -0.493 61.573 62.100 -0.056 0.000 1.067 235 T CB 0.878 69.675 68.868 -0.118 0.000 1.235 235 T HN 0.131 nan 8.240 nan 0.000 0.479 236 G N 1.815 110.702 108.800 0.144 0.000 2.535 236 G HA2 0.632 4.602 3.960 0.018 0.000 0.303 236 G HA3 0.632 4.602 3.960 0.018 0.000 0.303 236 G C -0.868 174.206 174.900 0.290 0.000 1.237 236 G CA -0.725 44.530 45.100 0.257 0.000 0.986 236 G HN 0.786 nan 8.290 nan 0.000 0.494 237 L N 1.461 122.839 121.223 0.258 0.000 2.255 237 L HA 0.332 4.682 4.340 0.018 0.000 0.289 237 L C -1.848 175.105 176.870 0.139 0.000 1.046 237 L CA -1.607 53.318 54.840 0.142 0.000 0.816 237 L CB 1.394 43.477 42.059 0.040 0.000 1.197 237 L HN 0.272 nan 8.230 nan 0.000 0.427 238 P HA 0.004 nan 4.420 nan 0.000 0.267 238 P C -1.037 176.313 177.300 0.084 0.000 1.200 238 P CA -0.200 62.984 63.100 0.140 0.000 0.772 238 P CB 0.358 32.194 31.700 0.226 0.000 0.855 239 D N 2.163 122.577 120.400 0.023 0.000 2.520 239 D HA 0.100 4.751 4.640 0.018 0.000 0.243 239 D C 1.272 177.490 176.300 -0.136 0.000 1.160 239 D CA 1.258 55.239 54.000 -0.032 0.000 0.877 239 D CB -0.023 40.760 40.800 -0.029 0.000 1.150 239 D HN 0.746 nan 8.370 nan 0.000 0.494 240 G N 2.098 110.836 108.800 -0.104 0.000 2.246 240 G HA2 -0.229 3.741 3.960 0.018 0.000 0.273 240 G HA3 -0.229 3.741 3.960 0.018 0.000 0.273 240 G C 0.047 174.797 174.900 -0.250 0.000 1.055 240 G CA 0.113 45.121 45.100 -0.152 0.000 0.851 240 G HN 0.685 nan 8.290 nan 0.000 0.500 241 H N -1.020 118.020 119.070 -0.050 0.000 2.812 241 H HA 0.754 5.319 4.556 0.015 0.000 0.355 241 H C 0.133 175.403 175.328 -0.097 0.000 1.207 241 H CA 0.098 56.093 56.048 -0.089 0.000 1.217 241 H CB 1.852 31.539 29.762 -0.126 0.000 1.874 241 H HN 0.154 nan 8.280 nan 0.000 0.581 242 T N 0.426 114.997 114.554 0.028 0.000 2.912 242 T HA 0.154 4.515 4.350 0.018 0.000 0.288 242 T C 1.218 175.799 174.700 -0.197 0.000 1.030 242 T CA -0.693 61.372 62.100 -0.057 0.000 1.020 242 T CB 1.772 70.614 68.868 -0.043 0.000 1.056 242 T HN 0.498 nan 8.240 nan 0.000 0.480 243 E N 0.997 121.108 120.200 -0.147 0.000 2.086 243 E HA -0.257 4.104 4.350 0.018 0.000 0.200 243 E C 1.917 178.330 176.600 -0.311 0.000 1.012 243 E CA 1.589 57.863 56.400 -0.209 0.000 0.812 243 E CB 0.068 29.828 29.700 0.100 0.000 0.743 243 E HN 0.773 nan 8.360 nan 0.000 0.453 244 E N 0.830 120.932 120.200 -0.164 0.000 2.049 244 E HA -0.266 4.095 4.350 0.018 0.000 0.198 244 E C 1.621 178.076 176.600 -0.243 0.000 1.007 244 E CA 1.722 58.028 56.400 -0.157 0.000 0.809 244 E CB 0.025 29.673 29.700 -0.087 0.000 0.749 244 E HN 0.160 nan 8.360 nan 0.000 0.450 245 D N -0.004 120.243 120.400 -0.256 0.000 2.133 245 D HA -0.199 4.452 4.640 0.018 0.000 0.195 245 D C 1.925 177.931 176.300 -0.489 0.000 0.997 245 D CA 1.198 55.011 54.000 -0.311 0.000 0.840 245 D CB -0.161 40.481 40.800 -0.263 0.000 0.947 245 D HN 0.307 nan 8.370 nan 0.000 0.452 246 M N -0.058 119.117 119.600 -0.709 0.000 2.200 246 M HA 0.002 4.492 4.480 0.018 0.000 0.265 246 M C 2.448 178.208 176.300 -0.901 0.000 1.066 246 M CA 0.612 55.268 55.300 -1.074 0.000 1.127 246 M CB -0.701 30.703 32.600 -1.994 0.000 1.379 246 M HN 0.046 nan 8.290 nan 0.000 0.420 247 I N 0.245 120.429 120.570 -0.645 0.000 2.179 247 I HA -0.246 3.935 4.170 0.018 0.000 0.242 247 I C 2.587 178.568 176.117 -0.227 0.000 1.088 247 I CA 1.254 62.375 61.300 -0.299 0.000 1.357 247 I CB -0.567 37.355 38.000 -0.130 0.000 1.051 247 I HN 0.202 nan 8.210 nan 0.000 0.409 248 A N 0.477 123.159 122.820 -0.230 0.000 1.902 248 A HA -0.272 4.059 4.320 0.018 0.000 0.217 248 A C 2.200 179.676 177.584 -0.180 0.000 1.181 248 A CA 2.102 54.036 52.037 -0.172 0.000 0.623 248 A CB -0.592 18.315 19.000 -0.155 0.000 0.818 248 A HN 0.477 nan 8.150 nan 0.000 0.443 249 E N 0.947 120.996 120.200 -0.252 0.000 2.038 249 E HA -0.172 4.189 4.350 0.018 0.000 0.195 249 E C 1.370 177.865 176.600 -0.175 0.000 1.000 249 E CA 1.878 58.141 56.400 -0.228 0.000 0.803 249 E CB -0.266 29.244 29.700 -0.316 0.000 0.750 249 E HN 0.602 nan 8.360 nan 0.000 0.448 250 N N 0.422 119.002 118.700 -0.200 0.000 2.336 250 N HA 0.147 4.898 4.740 0.018 0.000 0.189 250 N C -0.393 175.052 175.510 -0.108 0.000 1.113 250 N CA 0.575 53.543 53.050 -0.138 0.000 0.858 250 N CB 0.322 38.738 38.487 -0.118 0.000 0.970 250 N HN 0.220 nan 8.380 nan 0.000 0.471 251 A N 1.061 123.818 122.820 -0.104 0.000 2.555 251 A HA 0.213 4.544 4.320 0.018 0.000 0.233 251 A C -0.143 177.395 177.584 -0.077 0.000 1.060 251 A CA 0.437 52.424 52.037 -0.084 0.000 0.759 251 A CB 0.144 19.100 19.000 -0.074 0.000 0.995 251 A HN 0.240 nan 8.150 nan 0.000 0.506 252 L N 3.600 124.765 121.223 -0.096 0.000 2.505 252 L HA 0.531 4.881 4.340 0.018 0.000 0.266 252 L C -2.213 174.581 176.870 -0.126 0.000 0.954 252 L CA -1.143 53.613 54.840 -0.140 0.000 0.852 252 L CB 2.226 44.142 42.059 -0.240 0.000 1.282 252 L HN 0.638 nan 8.230 nan 0.000 0.403 253 P HA 0.231 nan 4.420 nan 0.000 0.272 253 P C 0.032 177.275 177.300 -0.096 0.000 1.230 253 P CA -0.318 62.743 63.100 -0.064 0.000 0.788 253 P CB 0.993 32.688 31.700 -0.008 0.000 0.949 254 A N 2.083 124.864 122.820 -0.066 0.000 1.968 254 A HA -0.056 4.275 4.320 0.018 0.000 0.217 254 A C 0.908 178.453 177.584 -0.065 0.000 1.169 254 A CA 1.251 53.249 52.037 -0.065 0.000 0.638 254 A CB -0.392 18.583 19.000 -0.042 0.000 0.812 254 A HN 0.584 nan 8.150 nan 0.000 0.446 255 K N 0.214 120.583 120.400 -0.052 0.000 2.259 255 K HA 0.445 4.775 4.320 0.018 0.000 0.249 255 K C -0.460 176.114 176.600 -0.043 0.000 0.942 255 K CA -0.310 55.954 56.287 -0.040 0.000 0.816 255 K CB 1.666 34.155 32.500 -0.018 0.000 1.155 255 K HN 0.256 nan 8.250 nan 0.000 0.428 256 T N -0.475 114.053 114.554 -0.043 0.000 2.918 256 T HA 0.133 4.493 4.350 0.018 0.000 0.302 256 T C 0.876 175.580 174.700 0.007 0.000 1.045 256 T CA -0.415 61.664 62.100 -0.035 0.000 1.114 256 T CB 1.110 69.952 68.868 -0.043 0.000 0.965 256 T HN 0.408 nan 8.240 nan 0.000 0.540 257 K N 1.178 121.599 120.400 0.036 0.000 2.044 257 K HA 0.105 4.436 4.320 0.018 0.000 0.204 257 K C 1.340 177.958 176.600 0.031 0.000 1.045 257 K CA 0.936 57.248 56.287 0.042 0.000 0.951 257 K CB -0.471 32.069 32.500 0.067 0.000 0.738 257 K HN 0.948 nan 8.250 nan 0.000 0.443 258 T N -0.198 114.379 114.554 0.039 0.000 2.901 258 T HA 0.466 4.826 4.350 0.018 0.000 0.301 258 T C 0.225 174.948 174.700 0.038 0.000 1.012 258 T CA -0.680 61.443 62.100 0.038 0.000 1.135 258 T CB 1.135 70.034 68.868 0.052 0.000 0.936 258 T HN 0.216 nan 8.240 nan 0.000 0.539 259 A N 2.467 125.307 122.820 0.032 0.000 2.511 259 A HA 0.538 4.868 4.320 0.018 0.000 0.242 259 A C 1.616 179.223 177.584 0.039 0.000 1.069 259 A CA 0.081 52.137 52.037 0.032 0.000 0.763 259 A CB -1.152 17.864 19.000 0.026 0.000 1.001 259 A HN 2.427 nan 8.150 nan 0.000 0.498 260 G N 0.982 109.805 108.800 0.039 0.000 2.132 260 G HA2 -0.169 3.801 3.960 0.018 0.000 0.234 260 G HA3 -0.169 3.801 3.960 0.018 0.000 0.234 260 G C 0.022 174.952 174.900 0.050 0.000 0.989 260 G CA 0.182 45.308 45.100 0.043 0.000 0.676 260 G HN 0.928 nan 8.290 nan 0.000 0.522 261 L N 0.577 121.830 121.223 0.049 0.000 2.281 261 L HA 0.708 5.059 4.340 0.018 0.000 0.285 261 L C 0.655 177.569 176.870 0.074 0.000 1.074 261 L CA -0.622 54.249 54.840 0.051 0.000 0.817 261 L CB 0.910 42.991 42.059 0.038 0.000 1.168 261 L HN 0.392 nan 8.230 nan 0.000 0.434 262 R N 3.286 123.852 120.500 0.110 0.000 2.740 262 R HA 0.369 4.719 4.340 0.018 0.000 0.273 262 R C -1.050 175.375 176.300 0.207 0.000 0.998 262 R CA -0.942 55.242 56.100 0.140 0.000 0.900 262 R CB 1.775 32.124 30.300 0.081 0.000 1.223 262 R HN 0.436 nan 8.270 nan 0.000 0.466 263 K N 1.831 122.330 120.400 0.166 0.000 2.485 263 K HA 0.026 4.356 4.320 0.018 0.000 0.277 263 K C -0.238 176.333 176.600 -0.050 0.000 0.990 263 K CA -0.134 56.131 56.287 -0.036 0.000 0.994 263 K CB 0.290 32.751 32.500 -0.065 0.000 0.906 263 K HN 0.360 nan 8.250 nan 0.000 0.488 264 L N 2.480 123.633 121.223 -0.116 0.000 2.410 264 L HA 0.157 4.507 4.340 0.018 0.000 0.273 264 L C -0.562 176.295 176.870 -0.021 0.000 1.152 264 L CA 0.737 55.561 54.840 -0.027 0.000 0.855 264 L CB 0.258 42.325 42.059 0.014 0.000 1.129 264 L HN 0.471 nan 8.230 nan 0.000 0.463 265 K N 2.845 123.250 120.400 0.008 0.000 2.350 265 K HA 0.359 4.690 4.320 0.018 0.000 0.241 265 K C 0.622 177.240 176.600 0.030 0.000 0.994 265 K CA -0.636 55.658 56.287 0.012 0.000 0.839 265 K CB 1.786 34.291 32.500 0.008 0.000 1.244 265 K HN 0.599 nan 8.250 nan 0.000 0.443 266 K N 0.375 120.794 120.400 0.031 0.000 2.113 266 K HA -0.225 4.106 4.320 0.018 0.000 0.208 266 K C 0.724 177.342 176.600 0.030 0.000 1.047 266 K CA 1.885 58.196 56.287 0.041 0.000 0.928 266 K CB -0.067 32.455 32.500 0.036 0.000 0.716 266 K HN 0.421 nan 8.250 nan 0.000 0.446 267 E N 1.723 121.935 120.200 0.020 0.000 2.204 267 E HA -0.146 4.215 4.350 0.018 0.000 0.195 267 E C 1.242 177.849 176.600 0.012 0.000 0.990 267 E CA 1.647 58.054 56.400 0.013 0.000 0.821 267 E CB -0.200 29.507 29.700 0.011 0.000 0.750 267 E HN 0.513 nan 8.360 nan 0.000 0.477 268 D N 0.490 120.901 120.400 0.019 0.000 2.144 268 D HA -0.111 4.539 4.640 0.018 0.000 0.200 268 D C 1.557 177.861 176.300 0.006 0.000 0.978 268 D CA 0.626 54.636 54.000 0.017 0.000 0.833 268 D CB -0.011 40.805 40.800 0.026 0.000 0.961 268 D HN 0.046 nan 8.370 nan 0.000 0.470 269 I N 1.586 122.168 120.570 0.020 0.000 2.103 269 I HA -0.343 3.838 4.170 0.018 0.000 0.241 269 I C 1.679 177.760 176.117 -0.060 0.000 1.036 269 I CA 1.776 63.083 61.300 0.012 0.000 1.300 269 I CB -1.065 36.963 38.000 0.048 0.000 1.010 269 I HN 0.061 nan 8.210 nan 0.000 0.406 270 D N 0.069 120.436 120.400 -0.056 0.000 2.116 270 D HA -0.253 4.398 4.640 0.018 0.000 0.193 270 D C 2.282 178.574 176.300 -0.013 0.000 0.998 270 D CA 1.490 55.453 54.000 -0.061 0.000 0.836 270 D CB -0.242 40.526 40.800 -0.054 0.000 0.951 270 D HN 0.458 nan 8.370 nan 0.000 0.449 271 Q N -0.035 119.759 119.800 -0.011 0.000 2.137 271 Q HA -0.074 4.277 4.340 0.018 0.000 0.198 271 Q C 1.952 177.948 176.000 -0.007 0.000 0.960 271 Q CA 0.675 56.481 55.803 0.005 0.000 0.847 271 Q CB 0.280 29.026 28.738 0.013 0.000 0.915 271 Q HN 0.161 nan 8.270 nan 0.000 0.448 272 V N 0.561 120.444 119.914 -0.051 0.000 2.323 272 V HA -0.217 3.913 4.120 0.018 0.000 0.244 272 V C 1.962 177.907 176.094 -0.249 0.000 1.041 272 V CA 1.740 63.962 62.300 -0.129 0.000 1.025 272 V CB -0.772 30.941 31.823 -0.184 0.000 0.656 272 V HN 0.414 nan 8.190 nan 0.000 0.451 273 F N 1.077 120.671 119.950 -0.594 0.000 2.120 273 F HA -0.213 4.325 4.527 0.018 0.000 0.300 273 F C 2.515 178.144 175.800 -0.286 0.000 1.095 273 F CA 2.101 59.614 58.000 -0.811 0.000 1.249 273 F CB -0.106 38.446 39.000 -0.746 0.000 0.995 273 F HN 0.092 nan 8.300 nan 0.000 0.480 274 E N 0.570 120.785 120.200 0.025 0.000 2.012 274 E HA -0.250 4.110 4.350 0.018 0.000 0.197 274 E C 2.241 178.821 176.600 -0.034 0.000 1.007 274 E CA 1.550 57.956 56.400 0.010 0.000 0.816 274 E CB -1.156 28.568 29.700 0.040 0.000 0.762 274 E HN 0.461 nan 8.360 nan 0.000 0.451 275 L N 0.737 121.979 121.223 0.032 0.000 1.997 275 L HA -0.226 4.125 4.340 0.018 0.000 0.216 275 L C 2.376 179.374 176.870 0.213 0.000 1.074 275 L CA 2.008 56.937 54.840 0.148 0.000 0.763 275 L CB -1.031 41.138 42.059 0.183 0.000 0.890 275 L HN 0.161 nan 8.230 nan 0.000 0.434 276 F N 0.221 120.162 119.950 -0.015 0.000 2.126 276 F HA -0.202 4.336 4.527 0.018 0.000 0.299 276 F C 2.245 178.068 175.800 0.039 0.000 1.096 276 F CA 1.760 59.793 58.000 0.056 0.000 1.255 276 F CB -0.328 38.636 39.000 -0.060 0.000 0.997 276 F HN 0.041 nan 8.300 nan 0.000 0.479 277 K N 0.411 120.647 120.400 -0.273 0.000 2.057 277 K HA -0.155 4.176 4.320 0.018 0.000 0.206 277 K C 2.349 178.807 176.600 -0.237 0.000 1.050 277 K CA 1.320 57.392 56.287 -0.358 0.000 0.935 277 K CB -0.646 31.639 32.500 -0.357 0.000 0.715 277 K HN 0.300 nan 8.250 nan 0.000 0.439 278 R N -0.376 120.035 120.500 -0.148 0.000 2.092 278 R HA -0.149 4.202 4.340 0.018 0.000 0.231 278 R C 2.305 178.600 176.300 -0.010 0.000 1.119 278 R CA 1.226 57.229 56.100 -0.161 0.000 0.970 278 R CB -0.245 29.837 30.300 -0.364 0.000 0.864 278 R HN 0.228 nan 8.270 nan 0.000 0.440 279 Y N 0.739 121.074 120.300 0.058 0.000 2.163 279 Y HA -0.191 4.370 4.550 0.018 0.000 0.288 279 Y C 2.296 178.052 175.900 -0.240 0.000 1.136 279 Y CA 1.664 59.812 58.100 0.079 0.000 1.147 279 Y CB -0.023 38.513 38.460 0.127 0.000 0.987 279 Y HN 0.085 nan 8.280 nan 0.000 0.509 280 Q N 0.045 119.593 119.800 -0.420 0.000 2.364 280 Q HA -0.126 4.225 4.340 0.018 0.000 0.207 280 Q C 1.912 177.667 176.000 -0.407 0.000 0.970 280 Q CA 1.170 56.700 55.803 -0.456 0.000 0.888 280 Q CB -0.125 28.310 28.738 -0.504 0.000 0.951 280 Q HN 0.614 nan 8.270 nan 0.000 0.469 281 S N -0.072 115.415 115.700 -0.356 0.000 2.660 281 S HA -0.083 4.398 4.470 0.018 0.000 0.228 281 S C 1.434 175.842 174.600 -0.321 0.000 0.966 281 S CA 0.276 58.323 58.200 -0.254 0.000 0.940 281 S CB -0.244 62.849 63.200 -0.179 0.000 0.773 281 S HN 0.439 nan 8.310 nan 0.000 0.535 282 R N -0.065 120.074 120.500 -0.603 0.000 2.246 282 R HA 0.249 4.600 4.340 0.018 0.000 0.199 282 R C -0.212 175.775 176.300 -0.521 0.000 0.984 282 R CA 0.033 55.756 56.100 -0.628 0.000 1.015 282 R CB -0.377 29.406 30.300 -0.862 0.000 0.930 282 R HN 0.450 nan 8.270 nan 0.000 0.475 283 F N 1.629 121.483 119.950 -0.159 0.000 2.377 283 F HA 0.281 4.819 4.527 0.018 0.000 0.328 283 F C 1.076 176.831 175.800 -0.076 0.000 1.094 283 F CA -1.068 56.867 58.000 -0.107 0.000 1.093 283 F CB 1.468 40.398 39.000 -0.115 0.000 1.214 283 F HN -0.132 nan 8.300 nan 0.000 0.518 284 E N 0.779 121.064 120.200 0.141 0.000 2.474 284 E HA 0.104 4.464 4.350 0.018 0.000 0.194 284 E C -0.696 175.921 176.600 0.028 0.000 1.041 284 E CA 0.159 56.593 56.400 0.056 0.000 0.874 284 E CB 0.590 30.315 29.700 0.041 0.000 0.914 284 E HN 0.215 nan 8.360 nan 0.000 0.498 285 L N 1.932 123.172 121.223 0.030 0.000 2.504 285 L HA 0.349 4.700 4.340 0.018 0.000 0.265 285 L C -1.232 175.650 176.870 0.020 0.000 0.975 285 L CA -0.750 54.080 54.840 -0.018 0.000 0.864 285 L CB 1.239 43.240 42.059 -0.096 0.000 1.212 285 L HN -0.064 nan 8.230 nan 0.000 0.416 286 I N 1.031 121.634 120.570 0.054 0.000 3.191 286 I HA 0.512 4.693 4.170 0.018 0.000 0.313 286 I C -1.421 174.748 176.117 0.087 0.000 1.193 286 I CA -0.741 60.636 61.300 0.128 0.000 0.968 286 I CB 2.124 40.228 38.000 0.173 0.000 1.262 286 I HN 0.768 nan 8.210 nan 0.000 0.456 287 Q N 2.519 122.388 119.800 0.115 0.000 2.274 287 Q HA 0.447 4.798 4.340 0.018 0.000 0.256 287 Q C -1.049 174.882 176.000 -0.115 0.000 0.927 287 Q CA -0.816 54.920 55.803 -0.111 0.000 0.939 287 Q CB 1.303 29.814 28.738 -0.377 0.000 1.201 287 Q HN 0.551 nan 8.270 nan 0.000 0.426 288 I N 4.795 125.309 120.570 -0.093 0.000 2.471 288 I HA 0.131 4.311 4.170 0.018 0.000 0.286 288 I C -0.244 175.858 176.117 -0.025 0.000 1.079 288 I CA 0.227 61.544 61.300 0.028 0.000 1.398 288 I CB -0.421 37.606 38.000 0.046 0.000 1.403 288 I HN 0.574 nan 8.210 nan 0.000 0.530 289 F N 3.865 123.956 119.950 0.236 0.000 2.420 289 F HA 0.279 4.816 4.527 0.018 0.000 0.342 289 F C 1.230 177.289 175.800 0.432 0.000 1.113 289 F CA -0.623 57.582 58.000 0.341 0.000 1.059 289 F CB 1.506 40.800 39.000 0.490 0.000 1.128 289 F HN 0.488 nan 8.300 nan 0.000 0.475 290 T N -0.613 114.216 114.554 0.458 0.000 2.898 290 T HA 0.155 4.515 4.350 0.018 0.000 0.301 290 T C 0.940 175.844 174.700 0.339 0.000 1.049 290 T CA -0.840 61.449 62.100 0.315 0.000 1.095 290 T CB 1.019 69.986 68.868 0.165 0.000 0.976 290 T HN 0.672 nan 8.240 nan 0.000 0.539 291 K N 0.541 120.888 120.400 -0.088 0.000 2.515 291 K HA 0.006 4.336 4.320 0.018 0.000 0.196 291 K C 1.742 178.350 176.600 0.015 0.000 1.038 291 K CA 1.205 57.287 56.287 -0.341 0.000 0.967 291 K CB -0.057 32.015 32.500 -0.712 0.000 0.780 291 K HN 0.790 nan 8.250 nan 0.000 0.483 292 E N 1.501 121.760 120.200 0.097 0.000 2.127 292 E HA -0.131 4.230 4.350 0.018 0.000 0.191 292 E C 1.611 178.334 176.600 0.205 0.000 0.964 292 E CA 0.641 57.113 56.400 0.120 0.000 0.832 292 E CB 0.163 29.906 29.700 0.071 0.000 0.790 292 E HN 0.624 nan 8.360 nan 0.000 0.465 293 E N 0.137 120.494 120.200 0.262 0.000 2.072 293 E HA -0.180 4.181 4.350 0.018 0.000 0.190 293 E C 2.106 178.918 176.600 0.355 0.000 0.982 293 E CA 0.597 57.174 56.400 0.296 0.000 0.803 293 E CB -0.802 29.062 29.700 0.272 0.000 0.755 293 E HN 0.218 nan 8.360 nan 0.000 0.453 294 F N 2.676 122.820 119.950 0.323 0.000 2.087 294 F HA -0.280 4.257 4.527 0.018 0.000 0.299 294 F C 2.454 178.366 175.800 0.188 0.000 1.100 294 F CA 2.224 60.337 58.000 0.188 0.000 1.226 294 F CB 0.018 39.206 39.000 0.312 0.000 0.983 294 F HN 0.001 nan 8.300 nan 0.000 0.479 295 E N -1.103 119.355 120.200 0.429 0.000 2.110 295 E HA -0.308 4.052 4.350 0.018 0.000 0.193 295 E C 2.051 178.764 176.600 0.189 0.000 0.988 295 E CA 1.539 58.115 56.400 0.293 0.000 0.804 295 E CB -0.327 29.509 29.700 0.226 0.000 0.745 295 E HN 0.658 nan 8.360 nan 0.000 0.458 296 H N 0.135 119.255 119.070 0.084 0.000 2.372 296 H HA -0.016 4.551 4.556 0.018 0.000 0.301 296 H C 1.960 177.287 175.328 -0.001 0.000 1.065 296 H CA 1.807 57.882 56.048 0.046 0.000 1.364 296 H CB -0.034 29.742 29.762 0.023 0.000 1.406 296 H HN 0.032 nan 8.280 nan 0.000 0.521 297 N N -0.483 118.132 118.700 -0.143 0.000 2.223 297 N HA -0.119 4.632 4.740 0.018 0.000 0.185 297 N C 0.461 175.756 175.510 -0.359 0.000 1.016 297 N CA 1.377 54.168 53.050 -0.431 0.000 0.863 297 N CB -0.081 37.909 38.487 -0.828 0.000 0.983 297 N HN 0.428 nan 8.380 nan 0.000 0.429 298 F N -1.345 118.631 119.950 0.043 0.000 2.706 298 F HA 0.430 4.967 4.527 0.017 0.000 0.313 298 F C -0.189 175.601 175.800 -0.016 0.000 1.096 298 F CA -0.329 57.672 58.000 0.001 0.000 1.219 298 F CB 1.007 39.842 39.000 -0.276 0.000 1.051 298 F HN -0.182 nan 8.300 nan 0.000 0.568 299 I N 0.441 121.077 120.570 0.110 0.000 2.517 299 I HA 0.376 4.557 4.170 0.018 0.000 0.280 299 I C 0.515 176.621 176.117 -0.019 0.000 1.061 299 I CA -0.553 60.761 61.300 0.024 0.000 1.091 299 I CB 1.075 39.099 38.000 0.040 0.000 1.205 299 I HN 0.015 nan 8.210 nan 0.000 0.459 300 G N 3.382 112.132 108.800 -0.084 0.000 2.588 300 G HA2 0.264 4.235 3.960 0.018 0.000 0.281 300 G HA3 0.264 4.235 3.960 0.018 0.000 0.281 300 G C -0.166 174.691 174.900 -0.072 0.000 1.236 300 G CA -0.333 44.711 45.100 -0.094 0.000 0.969 300 G HN 0.625 nan 8.290 nan 0.000 0.504 301 E N -0.048 120.128 120.200 -0.040 0.000 2.652 301 E HA -0.026 4.335 4.350 0.018 0.000 0.255 301 E C 0.600 177.172 176.600 -0.047 0.000 0.952 301 E CA 0.332 56.724 56.400 -0.013 0.000 0.947 301 E CB 0.267 29.974 29.700 0.012 0.000 0.912 301 E HN 0.383 nan 8.360 nan 0.000 0.489 302 E N 2.644 122.828 120.200 -0.028 0.000 2.376 302 E HA 0.053 4.413 4.350 0.018 0.000 0.254 302 E C -0.443 176.138 176.600 -0.033 0.000 1.213 302 E CA 0.616 56.992 56.400 -0.040 0.000 0.945 302 E CB 0.503 30.190 29.700 -0.022 0.000 1.057 302 E HN 0.825 nan 8.360 nan 0.000 0.479 303 S N 0.032 115.711 115.700 -0.035 0.000 3.524 303 S HA -0.202 4.279 4.470 0.018 0.000 0.377 303 S C -0.440 174.144 174.600 -0.026 0.000 0.949 303 S CA 0.403 58.588 58.200 -0.024 0.000 1.264 303 S CB -1.905 61.290 63.200 -0.008 0.000 0.918 303 S HN 0.384 nan 8.310 nan 0.000 0.517 304 L N 1.687 122.882 121.223 -0.046 0.000 2.341 304 L HA 0.597 4.948 4.340 0.018 0.000 0.278 304 L C -1.691 175.156 176.870 -0.038 0.000 1.005 304 L CA -2.434 52.379 54.840 -0.044 0.000 0.818 304 L CB 1.668 43.683 42.059 -0.073 0.000 1.259 304 L HN 0.230 nan 8.230 nan 0.000 0.418 305 P HA -0.059 nan 4.420 nan 0.000 0.267 305 P C 0.648 177.953 177.300 0.008 0.000 1.201 305 P CA -0.338 62.761 63.100 -0.001 0.000 0.775 305 P CB 1.004 32.709 31.700 0.007 0.000 0.854 306 L N 2.096 123.340 121.223 0.034 0.000 2.129 306 L HA -0.188 4.162 4.340 0.018 0.000 0.212 306 L C 1.668 178.614 176.870 0.127 0.000 1.087 306 L CA 2.210 57.104 54.840 0.090 0.000 0.757 306 L CB -0.848 41.277 42.059 0.109 0.000 0.896 306 L HN 0.457 nan 8.230 nan 0.000 0.434 307 D N -1.606 118.838 120.400 0.074 0.000 2.349 307 D HA -0.134 4.517 4.640 0.018 0.000 0.215 307 D C 1.356 177.685 176.300 0.048 0.000 1.016 307 D CA 0.578 54.616 54.000 0.062 0.000 0.870 307 D CB -0.029 40.789 40.800 0.030 0.000 0.917 307 D HN 0.465 nan 8.370 nan 0.000 0.524 308 K N -0.092 120.330 120.400 0.036 0.000 2.367 308 K HA 0.047 4.378 4.320 0.018 0.000 0.195 308 K C 1.000 177.602 176.600 0.004 0.000 1.060 308 K CA -0.345 55.949 56.287 0.012 0.000 1.022 308 K CB 0.768 33.266 32.500 -0.004 0.000 0.894 308 K HN 0.126 nan 8.250 nan 0.000 0.540 309 Q N 1.543 121.340 119.800 -0.005 0.000 2.333 309 Q HA -0.048 4.303 4.340 0.018 0.000 0.299 309 Q C 0.617 176.592 176.000 -0.041 0.000 1.067 309 Q CA -0.026 55.701 55.803 -0.127 0.000 0.943 309 Q CB 0.844 29.404 28.738 -0.297 0.000 1.233 309 Q HN -0.068 nan 8.270 nan 0.000 0.401 310 V N 4.065 123.844 119.914 -0.226 0.000 2.806 310 V HA 0.133 4.264 4.120 0.018 0.000 0.239 310 V C 0.519 176.427 176.094 -0.311 0.000 1.113 310 V CA 0.041 62.217 62.300 -0.206 0.000 1.137 310 V CB 0.412 31.975 31.823 -0.432 0.000 0.865 310 V HN 0.680 nan 8.190 nan 0.000 0.482 311 I N 0.821 121.013 120.570 -0.629 0.000 2.412 311 I HA 0.503 4.684 4.170 0.018 0.000 0.296 311 I C -1.489 174.292 176.117 -0.560 0.000 0.987 311 I CA -0.870 60.129 61.300 -0.502 0.000 1.180 311 I CB 1.346 39.008 38.000 -0.564 0.000 1.340 311 I HN 0.076 nan 8.210 nan 0.000 0.455 312 F N 4.993 124.699 119.950 -0.407 0.000 2.496 312 F HA 0.421 4.959 4.527 0.019 0.000 0.341 312 F C 0.246 175.726 175.800 -0.534 0.000 1.134 312 F CA -0.399 57.240 58.000 -0.602 0.000 0.968 312 F CB 1.716 40.066 39.000 -1.084 0.000 1.205 312 F HN 0.219 nan 8.300 nan 0.000 0.436 313 S N 2.664 118.084 115.700 -0.467 0.000 2.526 313 S HA 0.783 5.264 4.470 0.018 0.000 0.293 313 S C -1.509 172.677 174.600 -0.690 0.000 1.092 313 S CA -0.743 57.270 58.200 -0.312 0.000 0.980 313 S CB 1.542 64.750 63.200 0.014 0.000 1.048 313 S HN 0.448 nan 8.310 nan 0.000 0.483 314 Y N 0.038 120.216 120.300 -0.204 0.000 2.588 314 Y HA 0.718 5.278 4.550 0.018 0.000 0.343 314 Y C -0.427 175.312 175.900 -0.268 0.000 1.065 314 Y CA -0.913 56.978 58.100 -0.349 0.000 1.038 314 Y CB 1.668 39.690 38.460 -0.731 0.000 1.297 314 Y HN 0.396 nan 8.280 nan 0.000 0.467 315 V N 1.858 121.780 119.914 0.013 0.000 2.925 315 V HA 0.498 4.629 4.120 0.018 0.000 0.311 315 V C -1.343 174.776 176.094 0.041 0.000 1.104 315 V CA -0.912 61.427 62.300 0.065 0.000 0.954 315 V CB 2.522 34.403 31.823 0.097 0.000 1.022 315 V HN 0.494 nan 8.190 nan 0.000 0.427 316 V N 3.964 123.917 119.914 0.065 0.000 2.293 316 V HA 0.386 4.517 4.120 0.018 0.000 0.275 316 V C 0.050 176.185 176.094 0.068 0.000 1.021 316 V CA -0.412 61.928 62.300 0.067 0.000 0.815 316 V CB 1.186 33.058 31.823 0.081 0.000 1.025 316 V HN 0.889 nan 8.190 nan 0.000 0.448 317 E N 4.304 124.539 120.200 0.058 0.000 2.174 317 E HA 0.329 4.690 4.350 0.018 0.000 0.282 317 E C -0.330 176.298 176.600 0.046 0.000 0.992 317 E CA -0.692 55.739 56.400 0.052 0.000 0.803 317 E CB 0.912 30.640 29.700 0.046 0.000 1.090 317 E HN 0.558 nan 8.360 nan 0.000 0.396 318 Q N 3.504 123.331 119.800 0.045 0.000 2.396 318 Q HA 0.120 4.471 4.340 0.018 0.000 0.221 318 Q C -1.672 174.347 176.000 0.032 0.000 1.025 318 Q CA -1.623 54.203 55.803 0.039 0.000 0.946 318 Q CB 0.271 29.033 28.738 0.040 0.000 1.224 318 Q HN 0.496 nan 8.270 nan 0.000 0.539 319 P HA -0.184 nan 4.420 nan 0.000 0.215 319 P C 0.473 177.787 177.300 0.023 0.000 1.157 319 P CA 1.592 64.706 63.100 0.024 0.000 0.874 319 P CB 0.045 31.758 31.700 0.021 0.000 0.790 320 D N -1.951 118.463 120.400 0.023 0.000 2.378 320 D HA -0.005 4.645 4.640 0.018 0.000 0.227 320 D C 1.258 177.572 176.300 0.023 0.000 1.012 320 D CA 1.021 55.034 54.000 0.021 0.000 0.905 320 D CB -0.659 40.154 40.800 0.021 0.000 0.895 320 D HN 0.298 nan 8.370 nan 0.000 0.532 321 G N 1.141 109.957 108.800 0.026 0.000 2.157 321 G HA2 -0.296 3.675 3.960 0.018 0.000 0.248 321 G HA3 -0.296 3.675 3.960 0.018 0.000 0.248 321 G C 0.153 175.072 174.900 0.032 0.000 0.979 321 G CA 0.037 45.154 45.100 0.027 0.000 0.650 321 G HN 0.470 nan 8.290 nan 0.000 0.529 322 K N 0.520 120.942 120.400 0.037 0.000 2.276 322 K HA 0.524 4.855 4.320 0.018 0.000 0.283 322 K C 0.336 176.969 176.600 0.055 0.000 1.044 322 K CA -0.674 55.640 56.287 0.045 0.000 0.944 322 K CB 0.202 32.730 32.500 0.047 0.000 1.012 322 K HN 0.214 nan 8.250 nan 0.000 0.472 323 I N 5.037 125.644 120.570 0.062 0.000 2.294 323 I HA -0.013 4.167 4.170 0.018 0.000 0.295 323 I C 1.264 177.440 176.117 0.098 0.000 1.098 323 I CA -0.179 61.166 61.300 0.076 0.000 1.277 323 I CB 1.203 39.246 38.000 0.072 0.000 1.434 323 I HN 0.762 nan 8.210 nan 0.000 0.498 324 T N 3.578 118.188 114.554 0.093 0.000 2.737 324 T HA -0.047 4.314 4.350 0.018 0.000 0.265 324 T C 0.497 175.264 174.700 0.112 0.000 1.038 324 T CA 1.054 63.212 62.100 0.096 0.000 1.144 324 T CB -0.064 68.850 68.868 0.075 0.000 0.866 324 T HN 0.549 nan 8.240 nan 0.000 0.434 325 D N -0.771 119.706 120.400 0.127 0.000 2.559 325 D HA 0.567 5.218 4.640 0.018 0.000 0.250 325 D C -1.406 175.036 176.300 0.237 0.000 1.135 325 D CA -0.598 53.500 54.000 0.163 0.000 0.955 325 D CB 2.592 43.479 40.800 0.145 0.000 1.442 325 D HN 0.260 nan 8.370 nan 0.000 0.471 326 F N 1.330 121.333 119.950 0.089 0.000 2.635 326 F HA 0.565 5.103 4.527 0.018 0.000 0.314 326 F C -2.159 173.749 175.800 0.180 0.000 1.119 326 F CA -0.814 57.203 58.000 0.028 0.000 1.000 326 F CB 1.315 40.335 39.000 0.034 0.000 1.278 326 F HN 0.365 nan 8.300 nan 0.000 0.446 327 F N 2.201 121.762 119.950 -0.649 0.000 2.685 327 F HA 0.900 5.438 4.527 0.018 0.000 0.315 327 F C -1.340 174.205 175.800 -0.425 0.000 1.126 327 F CA -0.728 56.907 58.000 -0.608 0.000 0.950 327 F CB 1.678 40.612 39.000 -0.110 0.000 1.360 327 F HN 0.633 nan 8.300 nan 0.000 0.469 328 S N 0.856 116.701 115.700 0.241 0.000 2.570 328 S HA 0.886 5.367 4.470 0.018 0.000 0.270 328 S C -1.466 173.558 174.600 0.706 0.000 1.149 328 S CA -0.771 57.663 58.200 0.390 0.000 0.837 328 S CB 2.117 65.533 63.200 0.359 0.000 1.124 328 S HN 1.476 nan 8.310 nan 0.000 0.465 329 F N -0.967 119.338 119.950 0.591 0.000 2.641 329 F HA 0.822 5.361 4.527 0.019 0.000 0.308 329 F C -1.256 174.786 175.800 0.403 0.000 1.105 329 F CA -1.509 56.769 58.000 0.464 0.000 0.964 329 F CB 0.513 39.778 39.000 0.442 0.000 1.294 329 F HN 0.815 nan 8.300 nan 0.000 0.442 330 Y N -0.201 120.319 120.300 0.367 0.000 2.528 330 Y HA 0.802 5.363 4.550 0.018 0.000 0.335 330 Y C -0.554 175.520 175.900 0.291 0.000 1.093 330 Y CA -1.543 56.649 58.100 0.153 0.000 1.134 330 Y CB 1.511 39.867 38.460 -0.173 0.000 1.253 330 Y HN 0.804 nan 8.280 nan 0.000 0.478 331 S N 2.959 118.888 115.700 0.382 0.000 2.437 331 S HA 0.585 5.065 4.470 0.018 0.000 0.305 331 S C -1.250 173.494 174.600 0.240 0.000 1.109 331 S CA -0.765 57.587 58.200 0.253 0.000 1.099 331 S CB 0.222 63.577 63.200 0.258 0.000 1.004 331 S HN 0.780 nan 8.310 nan 0.000 0.475 332 L N 7.476 128.755 121.223 0.093 0.000 2.534 332 L HA 0.445 4.796 4.340 0.018 0.000 0.259 332 L C -2.508 174.227 176.870 -0.226 0.000 1.108 332 L CA -1.708 53.052 54.840 -0.133 0.000 0.905 332 L CB 2.125 44.088 42.059 -0.161 0.000 1.138 332 L HN 0.536 nan 8.230 nan 0.000 0.475 333 P HA 0.195 nan 4.420 nan 0.000 0.274 333 P C -0.692 176.502 177.300 -0.177 0.000 1.237 333 P CA 0.033 62.983 63.100 -0.251 0.000 0.793 333 P CB 0.892 32.500 31.700 -0.154 0.000 0.977 334 F N -0.745 119.037 119.950 -0.280 0.000 2.457 334 F HA 0.345 4.882 4.527 0.017 0.000 0.330 334 F C 0.993 176.698 175.800 -0.159 0.000 1.069 334 F CA -0.723 57.133 58.000 -0.240 0.000 1.009 334 F CB 1.670 40.517 39.000 -0.255 0.000 1.276 334 F HN 0.072 nan 8.300 nan 0.000 0.492 335 T N 2.322 116.951 114.554 0.125 0.000 2.797 335 T HA 0.512 4.872 4.350 0.018 0.000 0.279 335 T C -0.514 174.222 174.700 0.060 0.000 0.991 335 T CA -0.438 61.692 62.100 0.051 0.000 0.979 335 T CB 1.450 70.340 68.868 0.037 0.000 0.943 335 T HN 0.166 nan 8.240 nan 0.000 0.444 336 I N 3.046 123.632 120.570 0.027 0.000 2.392 336 I HA 0.343 4.524 4.170 0.018 0.000 0.295 336 I C 0.764 176.902 176.117 0.035 0.000 0.985 336 I CA -0.370 60.953 61.300 0.037 0.000 1.221 336 I CB 1.185 39.176 38.000 -0.015 0.000 1.366 336 I HN 0.571 nan 8.210 nan 0.000 0.467 337 L N 3.712 124.958 121.223 0.039 0.000 2.334 337 L HA 0.090 4.441 4.340 0.018 0.000 0.195 337 L C 1.292 178.170 176.870 0.015 0.000 1.281 337 L CA 0.149 55.000 54.840 0.018 0.000 1.004 337 L CB -0.436 41.624 42.059 0.002 0.000 1.119 337 L HN 0.750 nan 8.230 nan 0.000 0.575 338 N N 0.296 119.004 118.700 0.013 0.000 2.585 338 N HA -0.107 4.644 4.740 0.018 0.000 0.213 338 N C -0.458 175.055 175.510 0.005 0.000 1.385 338 N CA 0.228 53.281 53.050 0.005 0.000 0.871 338 N CB -1.058 37.429 38.487 0.001 0.000 1.154 338 N HN 0.336 nan 8.380 nan 0.000 0.474 339 N N -0.487 118.220 118.700 0.012 0.000 2.518 339 N HA 0.119 4.870 4.740 0.018 0.000 0.254 339 N C 0.539 176.040 175.510 -0.016 0.000 0.979 339 N CA -0.413 52.645 53.050 0.013 0.000 0.930 339 N CB 0.812 39.334 38.487 0.058 0.000 1.152 339 N HN 0.232 nan 8.380 nan 0.000 0.505 340 T N 0.145 114.673 114.554 -0.042 0.000 3.098 340 T HA -0.051 4.310 4.350 0.018 0.000 0.266 340 T C 1.313 175.934 174.700 -0.132 0.000 1.145 340 T CA 0.839 62.897 62.100 -0.069 0.000 1.092 340 T CB 0.035 68.866 68.868 -0.061 0.000 0.908 340 T HN 0.409 nan 8.240 nan 0.000 0.526 341 K N -0.489 119.790 120.400 -0.201 0.000 2.370 341 K HA 0.213 4.543 4.320 0.018 0.000 0.194 341 K C -0.844 175.326 176.600 -0.716 0.000 1.070 341 K CA 0.059 56.065 56.287 -0.469 0.000 0.998 341 K CB 0.661 32.807 32.500 -0.590 0.000 0.911 341 K HN 0.449 nan 8.250 nan 0.000 0.533 342 Y N -0.130 120.130 120.300 -0.067 0.000 2.421 342 Y HA 0.261 4.820 4.550 0.015 0.000 0.339 342 Y C 0.457 176.314 175.900 -0.072 0.000 0.996 342 Y CA -1.037 57.015 58.100 -0.080 0.000 1.046 342 Y CB 1.859 40.252 38.460 -0.113 0.000 1.226 342 Y HN -0.302 nan 8.280 nan 0.000 0.445 343 K N 0.950 121.399 120.400 0.082 0.000 2.313 343 K HA 0.161 4.492 4.320 0.018 0.000 0.197 343 K C -0.511 176.098 176.600 0.016 0.000 1.061 343 K CA 0.633 56.938 56.287 0.030 0.000 0.980 343 K CB 0.183 32.689 32.500 0.009 0.000 0.888 343 K HN 0.896 nan 8.250 nan 0.000 0.502 344 D N -1.038 119.364 120.400 0.004 0.000 2.626 344 D HA 0.439 5.089 4.640 0.018 0.000 0.278 344 D C -1.325 174.901 176.300 -0.123 0.000 1.211 344 D CA -0.804 53.169 54.000 -0.045 0.000 0.903 344 D CB 1.117 41.894 40.800 -0.039 0.000 1.408 344 D HN -0.183 nan 8.370 nan 0.000 0.454 345 L N 0.435 121.548 121.223 -0.184 0.000 2.404 345 L HA 0.716 5.066 4.340 0.018 0.000 0.272 345 L C -0.151 176.539 176.870 -0.299 0.000 0.980 345 L CA -0.202 54.451 54.840 -0.312 0.000 0.836 345 L CB 1.694 43.463 42.059 -0.484 0.000 1.238 345 L HN 0.720 nan 8.230 nan 0.000 0.408 346 G N 6.107 114.747 108.800 -0.267 0.000 2.361 346 G HA2 0.480 4.451 3.960 0.018 0.000 0.260 346 G HA3 0.480 4.451 3.960 0.018 0.000 0.260 346 G C -0.519 174.191 174.900 -0.316 0.000 1.261 346 G CA -0.143 44.812 45.100 -0.241 0.000 0.897 346 G HN 0.590 nan 8.290 nan 0.000 0.499 347 I N 2.261 122.637 120.570 -0.323 0.000 2.447 347 I HA 0.412 4.593 4.170 0.018 0.000 0.287 347 I C 0.614 176.551 176.117 -0.299 0.000 1.023 347 I CA -0.783 60.271 61.300 -0.410 0.000 1.083 347 I CB 2.276 39.914 38.000 -0.604 0.000 1.245 347 I HN 0.546 nan 8.210 nan 0.000 0.434 348 G N 4.963 113.562 108.800 -0.336 0.000 2.371 348 G HA2 0.628 4.599 3.960 0.018 0.000 0.326 348 G HA3 0.628 4.599 3.960 0.018 0.000 0.326 348 G C -1.606 172.891 174.900 -0.671 0.000 1.127 348 G CA -0.256 44.692 45.100 -0.254 0.000 0.885 348 G HN 0.398 nan 8.290 nan 0.000 0.477 349 Y N 1.204 121.092 120.300 -0.686 0.000 2.326 349 Y HA 0.310 4.871 4.550 0.019 0.000 0.331 349 Y C 0.260 175.839 175.900 -0.535 0.000 0.962 349 Y CA -0.996 56.643 58.100 -0.768 0.000 1.167 349 Y CB 1.933 39.824 38.460 -0.948 0.000 1.148 349 Y HN 0.508 nan 8.280 nan 0.000 0.463 350 L N 4.307 125.211 121.223 -0.532 0.000 2.578 350 L HA -0.065 4.286 4.340 0.018 0.000 0.279 350 L C -0.571 176.530 176.870 0.384 0.000 1.227 350 L CA 0.706 55.558 54.840 0.021 0.000 0.900 350 L CB -0.110 41.961 42.059 0.020 0.000 1.144 350 L HN 0.695 nan 8.230 nan 0.000 0.496 351 Y N 4.609 125.145 120.300 0.394 0.000 3.056 351 Y HA 0.394 4.955 4.550 0.018 0.000 0.294 351 Y C -0.503 175.592 175.900 0.326 0.000 1.275 351 Y CA -0.755 57.591 58.100 0.410 0.000 1.148 351 Y CB -0.174 38.664 38.460 0.631 0.000 1.085 351 Y HN 0.475 nan 8.280 nan 0.000 0.747 352 Y N 1.170 121.643 120.300 0.288 0.000 2.320 352 Y HA 0.424 4.985 4.550 0.018 0.000 0.324 352 Y C -0.871 175.115 175.900 0.144 0.000 1.190 352 Y CA -0.303 57.903 58.100 0.177 0.000 1.215 352 Y CB 0.679 39.134 38.460 -0.007 0.000 1.221 352 Y HN 0.257 nan 8.280 nan 0.000 0.486 353 Y N -0.719 119.806 120.300 0.376 0.000 2.609 353 Y HA 0.911 5.471 4.550 0.018 0.000 0.336 353 Y C -1.592 174.515 175.900 0.345 0.000 1.129 353 Y CA -1.874 56.299 58.100 0.122 0.000 1.040 353 Y CB 1.062 39.587 38.460 0.109 0.000 1.310 353 Y HN 0.694 nan 8.280 nan 0.000 0.460 354 A N 1.465 124.489 122.820 0.339 0.000 2.520 354 A HA 0.790 5.121 4.320 0.018 0.000 0.298 354 A C -1.223 176.323 177.584 -0.062 0.000 1.051 354 A CA -0.349 51.673 52.037 -0.025 0.000 0.690 354 A CB 1.870 21.146 19.000 0.460 0.000 1.281 354 A HN 1.153 nan 8.150 nan 0.000 0.402 355 T N -0.189 114.136 114.554 -0.381 0.000 2.923 355 T HA 0.482 4.843 4.350 0.018 0.000 0.311 355 T C -0.348 174.144 174.700 -0.346 0.000 1.183 355 T CA 0.200 62.186 62.100 -0.190 0.000 1.020 355 T CB 1.382 70.175 68.868 -0.125 0.000 1.165 355 T HN 0.788 nan 8.240 nan 0.000 0.482 356 D N 2.544 122.810 120.400 -0.224 0.000 2.340 356 D HA 0.197 4.847 4.640 0.018 0.000 0.220 356 D C 1.917 178.004 176.300 -0.355 0.000 1.039 356 D CA 0.662 54.420 54.000 -0.403 0.000 0.866 356 D CB -0.267 40.613 40.800 0.134 0.000 0.913 356 D HN 0.566 nan 8.370 nan 0.000 0.523 357 A N 1.535 124.228 122.820 -0.211 0.000 2.054 357 A HA -0.217 4.113 4.320 0.018 0.000 0.223 357 A C 1.484 179.071 177.584 0.005 0.000 1.169 357 A CA 1.999 53.997 52.037 -0.066 0.000 0.655 357 A CB -0.422 18.553 19.000 -0.040 0.000 0.812 357 A HN 0.483 nan 8.150 nan 0.000 0.462 358 D N -3.155 117.185 120.400 -0.100 0.000 2.620 358 D HA 0.150 4.801 4.640 0.018 0.000 0.260 358 D C 0.696 177.116 176.300 0.200 0.000 1.367 358 D CA -0.490 53.586 54.000 0.126 0.000 0.805 358 D CB -1.203 39.589 40.800 -0.012 0.000 1.096 358 D HN 0.428 nan 8.370 nan 0.000 0.488 359 F N 1.096 121.152 119.950 0.178 0.000 2.293 359 F HA -0.011 4.527 4.527 0.018 0.000 0.300 359 F C 2.211 178.052 175.800 0.068 0.000 1.086 359 F CA 0.581 58.642 58.000 0.103 0.000 1.375 359 F CB 0.041 39.079 39.000 0.063 0.000 1.045 359 F HN -0.031 nan 8.300 nan 0.000 0.516 360 Q N -0.309 119.609 119.800 0.196 0.000 2.515 360 Q HA -0.008 4.343 4.340 0.018 0.000 0.214 360 Q C -0.556 175.263 176.000 -0.302 0.000 0.971 360 Q CA 0.392 56.144 55.803 -0.085 0.000 0.952 360 Q CB -0.008 28.594 28.738 -0.227 0.000 0.999 360 Q HN 0.296 nan 8.270 nan 0.000 0.524 361 F N -1.104 118.880 119.950 0.056 0.000 2.572 361 F HA 0.311 4.848 4.527 0.018 0.000 0.342 361 F C 1.243 177.058 175.800 0.024 0.000 1.064 361 F CA -0.906 57.112 58.000 0.029 0.000 1.008 361 F CB 1.137 40.144 39.000 0.011 0.000 1.303 361 F HN -0.355 nan 8.300 nan 0.000 0.492 362 K N -0.503 120.029 120.400 0.221 0.000 2.216 362 K HA 0.116 4.447 4.320 0.018 0.000 0.207 362 K C -0.485 176.161 176.600 0.076 0.000 1.041 362 K CA 0.293 56.647 56.287 0.112 0.000 0.966 362 K CB 0.062 32.611 32.500 0.083 0.000 0.955 362 K HN 0.458 nan 8.250 nan 0.000 0.468 363 D N 1.452 121.898 120.400 0.077 0.000 2.304 363 D HA 0.053 4.703 4.640 0.018 0.000 0.250 363 D C 0.741 176.984 176.300 -0.095 0.000 1.107 363 D CA 0.154 54.165 54.000 0.018 0.000 0.885 363 D CB 1.838 42.683 40.800 0.074 0.000 1.192 363 D HN 0.044 nan 8.370 nan 0.000 0.436 364 R N 2.139 122.451 120.500 -0.312 0.000 2.115 364 R HA -0.070 4.280 4.340 0.018 0.000 0.226 364 R C 0.841 176.805 176.300 -0.560 0.000 1.100 364 R CA 1.048 56.820 56.100 -0.547 0.000 0.980 364 R CB 0.033 29.790 30.300 -0.904 0.000 0.875 364 R HN 0.353 nan 8.270 nan 0.000 0.445 365 F N 0.775 120.712 119.950 -0.021 0.000 2.701 365 F HA 0.187 4.725 4.527 0.018 0.000 0.295 365 F C -0.025 175.756 175.800 -0.032 0.000 1.165 365 F CA -0.851 57.134 58.000 -0.024 0.000 1.399 365 F CB -0.055 38.938 39.000 -0.011 0.000 0.996 365 F HN -0.084 nan 8.300 nan 0.000 0.513 366 D N 2.926 123.338 120.400 0.020 0.000 2.343 366 D HA 0.079 4.730 4.640 0.018 0.000 0.255 366 D C -1.291 174.966 176.300 -0.072 0.000 1.187 366 D CA -2.503 51.492 54.000 -0.008 0.000 0.875 366 D CB 1.235 42.022 40.800 -0.022 0.000 1.136 366 D HN -0.077 nan 8.370 nan 0.000 0.469 367 P HA -0.207 nan 4.420 nan 0.000 0.219 367 P C 0.486 177.730 177.300 -0.094 0.000 1.144 367 P CA 1.419 64.498 63.100 -0.036 0.000 0.806 367 P CB 0.259 31.957 31.700 -0.004 0.000 0.771 368 K N -0.539 119.771 120.400 -0.151 0.000 2.166 368 K HA 0.163 4.494 4.320 0.018 0.000 0.201 368 K C 2.339 178.571 176.600 -0.612 0.000 1.052 368 K CA 0.930 57.082 56.287 -0.225 0.000 0.969 368 K CB -0.381 32.091 32.500 -0.047 0.000 0.761 368 K HN -0.007 nan 8.250 nan 0.000 0.459 369 A N 1.546 123.822 122.820 -0.906 0.000 1.930 369 A HA -0.104 4.227 4.320 0.018 0.000 0.217 369 A C 2.197 179.503 177.584 -0.464 0.000 1.175 369 A CA 1.715 53.085 52.037 -1.111 0.000 0.627 369 A CB -0.902 17.627 19.000 -0.784 0.000 0.815 369 A HN 0.191 nan 8.150 nan 0.000 0.443 370 T N -0.144 114.244 114.554 -0.277 0.000 2.622 370 T HA -0.182 4.178 4.350 0.018 0.000 0.266 370 T C 2.015 176.655 174.700 -0.099 0.000 1.047 370 T CA 1.748 63.774 62.100 -0.124 0.000 1.159 370 T CB -0.231 68.607 68.868 -0.049 0.000 0.863 370 T HN 0.574 nan 8.240 nan 0.000 0.422 371 K N 0.886 121.221 120.400 -0.109 0.000 2.074 371 K HA -0.115 4.215 4.320 0.018 0.000 0.209 371 K C 2.473 179.038 176.600 -0.058 0.000 1.048 371 K CA 1.400 57.648 56.287 -0.065 0.000 0.926 371 K CB -0.334 32.134 32.500 -0.055 0.000 0.713 371 K HN 0.297 nan 8.250 nan 0.000 0.444 372 A N 1.352 124.111 122.820 -0.102 0.000 1.898 372 A HA -0.126 4.205 4.320 0.018 0.000 0.216 372 A C 2.126 179.694 177.584 -0.028 0.000 1.181 372 A CA 1.061 53.072 52.037 -0.044 0.000 0.620 372 A CB -0.559 18.432 19.000 -0.015 0.000 0.819 372 A HN 0.392 nan 8.150 nan 0.000 0.442 373 L N -0.547 120.643 121.223 -0.055 0.000 2.017 373 L HA -0.198 4.152 4.340 0.018 0.000 0.208 373 L C 2.655 179.541 176.870 0.028 0.000 1.073 373 L CA 2.211 57.046 54.840 -0.008 0.000 0.745 373 L CB -0.385 41.674 42.059 0.000 0.000 0.894 373 L HN 0.536 nan 8.230 nan 0.000 0.432 374 K N -0.467 119.949 120.400 0.027 0.000 2.020 374 K HA -0.254 4.076 4.320 0.018 0.000 0.212 374 K C 1.922 178.545 176.600 0.038 0.000 1.050 374 K CA 2.367 58.688 56.287 0.056 0.000 0.929 374 K CB -0.246 32.277 32.500 0.039 0.000 0.714 374 K HN 0.462 nan 8.250 nan 0.000 0.443 375 T N -1.369 113.191 114.554 0.010 0.000 3.035 375 T HA -0.068 4.292 4.350 0.018 0.000 0.268 375 T C 1.884 176.573 174.700 -0.018 0.000 1.109 375 T CA 0.785 62.880 62.100 -0.007 0.000 1.119 375 T CB -0.035 68.826 68.868 -0.012 0.000 0.900 375 T HN 0.154 nan 8.240 nan 0.000 0.503 376 R N 1.018 121.511 120.500 -0.012 0.000 2.062 376 R HA 0.294 4.645 4.340 0.018 0.000 0.229 376 R C 2.410 178.676 176.300 -0.058 0.000 1.128 376 R CA 1.197 57.285 56.100 -0.020 0.000 0.960 376 R CB -1.122 29.174 30.300 -0.006 0.000 0.855 376 R HN 0.481 nan 8.270 nan 0.000 0.432 377 L N -0.466 120.718 121.223 -0.064 0.000 2.079 377 L HA -0.265 4.085 4.340 0.018 0.000 0.210 377 L C 2.509 179.188 176.870 -0.319 0.000 1.081 377 L CA 1.368 56.087 54.840 -0.201 0.000 0.752 377 L CB -0.539 41.480 42.059 -0.067 0.000 0.896 377 L HN 0.303 nan 8.230 nan 0.000 0.433 378 C N 0.134 119.358 119.300 -0.126 0.000 2.413 378 C HA -0.176 4.295 4.460 0.018 0.000 0.277 378 C C 2.670 177.597 174.990 -0.105 0.000 1.228 378 C CA 0.900 59.865 59.018 -0.087 0.000 1.731 378 C CB -0.791 26.939 27.740 -0.015 0.000 2.042 378 C HN 0.525 nan 8.230 nan 0.000 0.468 379 E N 0.440 120.587 120.200 -0.088 0.000 2.097 379 E HA -0.219 4.142 4.350 0.018 0.000 0.196 379 E C 2.071 178.630 176.600 -0.067 0.000 1.000 379 E CA 1.210 57.579 56.400 -0.053 0.000 0.804 379 E CB -0.251 29.428 29.700 -0.035 0.000 0.740 379 E HN 0.616 nan 8.360 nan 0.000 0.454 380 L N 0.579 121.714 121.223 -0.147 0.000 1.976 380 L HA -0.191 4.160 4.340 0.018 0.000 0.209 380 L C 2.361 178.863 176.870 -0.613 0.000 1.071 380 L CA 0.699 55.404 54.840 -0.225 0.000 0.746 380 L CB -0.317 41.642 42.059 -0.166 0.000 0.890 380 L HN 0.207 nan 8.230 nan 0.000 0.432 381 I N -1.369 118.792 120.570 -0.682 0.000 2.546 381 I HA -0.268 3.913 4.170 0.018 0.000 0.255 381 I C 2.404 178.253 176.117 -0.447 0.000 1.163 381 I CA 1.249 62.096 61.300 -0.755 0.000 1.457 381 I CB -1.281 36.085 38.000 -1.057 0.000 1.092 381 I HN 0.246 nan 8.210 nan 0.000 0.434 382 Y N 2.656 122.733 120.300 -0.372 0.000 2.128 382 Y HA -0.290 4.270 4.550 0.017 0.000 0.284 382 Y C 2.199 177.916 175.900 -0.305 0.000 1.154 382 Y CA 1.951 59.895 58.100 -0.259 0.000 1.149 382 Y CB -0.222 38.135 38.460 -0.172 0.000 0.976 382 Y HN 0.197 nan 8.280 nan 0.000 0.505 383 D N -0.250 120.005 120.400 -0.242 0.000 2.178 383 D HA -0.142 4.509 4.640 0.018 0.000 0.201 383 D C 2.266 178.320 176.300 -0.410 0.000 0.980 383 D CA 1.258 55.098 54.000 -0.266 0.000 0.842 383 D CB -0.611 40.149 40.800 -0.067 0.000 0.948 383 D HN 0.462 nan 8.370 nan 0.000 0.472 384 A N 0.270 122.699 122.820 -0.651 0.000 1.908 384 A HA -0.218 4.113 4.320 0.018 0.000 0.218 384 A C 2.478 179.498 177.584 -0.941 0.000 1.181 384 A CA 1.380 52.993 52.037 -0.708 0.000 0.627 384 A CB -1.007 17.486 19.000 -0.846 0.000 0.818 384 A HN 0.362 nan 8.150 nan 0.000 0.445 385 C N -1.158 117.560 119.300 -0.969 0.000 2.429 385 C HA -0.072 4.399 4.460 0.018 0.000 0.277 385 C C 2.532 177.083 174.990 -0.731 0.000 1.262 385 C CA 0.944 59.361 59.018 -1.000 0.000 1.733 385 C CB -1.410 25.871 27.740 -0.764 0.000 2.010 385 C HN 0.623 nan 8.230 nan 0.000 0.483 386 I N 0.687 120.889 120.570 -0.614 0.000 2.127 386 I HA -0.230 3.951 4.170 0.018 0.000 0.241 386 I C 2.343 178.263 176.117 -0.328 0.000 1.075 386 I CA 1.734 62.774 61.300 -0.433 0.000 1.334 386 I CB -0.380 37.404 38.000 -0.360 0.000 1.040 386 I HN 0.278 nan 8.210 nan 0.000 0.405 387 L N -0.305 120.736 121.223 -0.304 0.000 2.046 387 L HA -0.205 4.145 4.340 0.018 0.000 0.208 387 L C 2.682 179.473 176.870 -0.132 0.000 1.077 387 L CA 1.388 56.154 54.840 -0.123 0.000 0.747 387 L CB -0.836 41.212 42.059 -0.018 0.000 0.896 387 L HN 0.257 nan 8.230 nan 0.000 0.432 388 A N 0.330 122.852 122.820 -0.496 0.000 1.858 388 A HA -0.292 4.039 4.320 0.018 0.000 0.216 388 A C 2.362 179.717 177.584 -0.381 0.000 1.190 388 A CA 2.175 53.823 52.037 -0.649 0.000 0.617 388 A CB -0.595 17.730 19.000 -1.126 0.000 0.827 388 A HN 0.350 nan 8.150 nan 0.000 0.443 389 K N -0.313 119.855 120.400 -0.386 0.000 2.034 389 K HA -0.284 4.046 4.320 0.018 0.000 0.214 389 K C 1.749 178.244 176.600 -0.176 0.000 1.051 389 K CA 2.229 58.355 56.287 -0.268 0.000 0.931 389 K CB -0.351 31.986 32.500 -0.272 0.000 0.715 389 K HN 0.475 nan 8.250 nan 0.000 0.446 390 N N -0.311 118.302 118.700 -0.145 0.000 2.289 390 N HA -0.098 4.653 4.740 0.018 0.000 0.184 390 N C 0.929 176.429 175.510 -0.018 0.000 1.016 390 N CA 1.199 54.210 53.050 -0.065 0.000 0.872 390 N CB -0.018 38.449 38.487 -0.033 0.000 0.973 390 N HN 0.359 nan 8.380 nan 0.000 0.433 391 A N 0.070 122.871 122.820 -0.031 0.000 2.370 391 A HA 0.153 4.484 4.320 0.018 0.000 0.238 391 A C 0.098 177.660 177.584 -0.036 0.000 1.289 391 A CA -0.202 51.842 52.037 0.011 0.000 0.885 391 A CB -0.241 18.727 19.000 -0.053 0.000 0.961 391 A HN 0.305 nan 8.150 nan 0.000 0.499 392 N N -0.637 118.020 118.700 -0.070 0.000 2.776 392 N HA -0.128 4.622 4.740 0.018 0.000 0.250 392 N C -0.234 175.200 175.510 -0.126 0.000 1.112 392 N CA 1.175 54.176 53.050 -0.083 0.000 0.733 392 N CB -1.596 36.865 38.487 -0.044 0.000 1.097 392 N HN 0.560 nan 8.380 nan 0.000 0.558 393 M N 0.327 119.826 119.600 -0.168 0.000 2.233 393 M HA 0.147 4.638 4.480 0.018 0.000 0.350 393 M C 0.985 177.152 176.300 -0.221 0.000 1.176 393 M CA 0.397 55.574 55.300 -0.205 0.000 1.150 393 M CB 0.607 33.068 32.600 -0.230 0.000 1.530 393 M HN -0.102 nan 8.290 nan 0.000 0.459 394 D N 0.739 120.990 120.400 -0.249 0.000 2.422 394 D HA 0.198 4.848 4.640 0.018 0.000 0.218 394 D C -0.044 176.103 176.300 -0.255 0.000 1.047 394 D CA 0.605 54.450 54.000 -0.258 0.000 0.885 394 D CB 1.196 41.809 40.800 -0.311 0.000 1.035 394 D HN 0.332 nan 8.370 nan 0.000 0.502 395 V N 0.369 120.123 119.914 -0.267 0.000 2.971 395 V HA 0.470 4.600 4.120 0.018 0.000 0.309 395 V C -2.007 173.967 176.094 -0.199 0.000 1.130 395 V CA -0.879 61.279 62.300 -0.235 0.000 0.964 395 V CB 2.941 34.608 31.823 -0.260 0.000 1.029 395 V HN -0.128 nan 8.190 nan 0.000 0.427 396 F N 4.794 124.527 119.950 -0.362 0.000 2.460 396 F HA 0.578 5.116 4.527 0.017 0.000 0.341 396 F C 0.076 175.767 175.800 -0.182 0.000 1.130 396 F CA -0.565 57.228 58.000 -0.345 0.000 0.962 396 F CB 1.511 40.291 39.000 -0.367 0.000 1.171 396 F HN 0.572 nan 8.300 nan 0.000 0.436 397 N N 4.295 122.623 118.700 -0.620 0.000 2.426 397 N HA 0.728 5.478 4.740 0.018 0.000 0.275 397 N C -0.940 174.452 175.510 -0.197 0.000 1.019 397 N CA -0.512 52.322 53.050 -0.361 0.000 0.941 397 N CB 1.468 39.593 38.487 -0.603 0.000 1.123 397 N HN 0.626 nan 8.380 nan 0.000 0.486 398 A N 1.743 124.598 122.820 0.058 0.000 2.437 398 A HA 0.655 4.986 4.320 0.018 0.000 0.292 398 A C -0.043 177.537 177.584 -0.007 0.000 1.173 398 A CA -0.558 51.483 52.037 0.007 0.000 0.785 398 A CB 0.956 19.851 19.000 -0.174 0.000 1.351 398 A HN 0.661 nan 8.150 nan 0.000 0.431 399 L N -0.185 121.008 121.223 -0.050 0.000 2.993 399 L HA 0.160 4.510 4.340 0.018 0.000 0.264 399 L C 1.556 178.368 176.870 -0.097 0.000 1.154 399 L CA 1.170 55.965 54.840 -0.075 0.000 0.972 399 L CB 0.643 42.701 42.059 -0.002 0.000 1.373 399 L HN 1.335 nan 8.230 nan 0.000 0.564 400 T N -4.399 110.079 114.554 -0.128 0.000 8.466 400 T HA -0.281 4.080 4.350 0.018 0.000 0.319 400 T C 0.680 175.337 174.700 -0.071 0.000 2.022 400 T CA 1.009 63.040 62.100 -0.115 0.000 3.147 400 T CB -2.413 66.410 68.868 -0.075 0.000 2.153 400 T HN 0.430 nan 8.240 nan 0.000 1.109 401 S N 1.333 117.001 115.700 -0.053 0.000 2.633 401 S HA 0.583 5.063 4.470 0.018 0.000 0.257 401 S C 0.798 175.340 174.600 -0.097 0.000 1.265 401 S CA 0.399 58.539 58.200 -0.100 0.000 0.980 401 S CB 0.674 63.815 63.200 -0.099 0.000 1.017 401 S HN 1.154 nan 8.310 nan 0.000 0.577 402 Q N -0.320 119.289 119.800 -0.319 0.000 1.202 402 Q HA -0.208 4.143 4.340 0.018 0.000 0.374 402 Q C -0.269 175.824 176.000 0.155 0.000 1.006 402 Q CA 1.645 57.227 55.803 -0.368 0.000 0.589 402 Q CB -1.170 27.538 28.738 -0.050 0.000 4.807 402 Q HN 0.878 nan 8.270 nan 0.000 0.528 403 D N -0.064 120.620 120.400 0.473 0.000 2.342 403 D HA 0.110 4.760 4.640 0.018 0.000 0.221 403 D C 0.591 177.050 176.300 0.266 0.000 1.101 403 D CA 0.220 54.468 54.000 0.413 0.000 0.837 403 D CB -0.341 40.766 40.800 0.512 0.000 0.938 403 D HN 0.311 nan 8.370 nan 0.000 0.508 404 N N 0.408 119.219 118.700 0.184 0.000 2.132 404 N HA -0.180 4.571 4.740 0.018 0.000 0.191 404 N C 1.764 176.803 175.510 -0.786 0.000 1.015 404 N CA 1.216 54.044 53.050 -0.370 0.000 0.864 404 N CB -0.036 38.289 38.487 -0.270 0.000 1.006 404 N HN -0.022 nan 8.380 nan 0.000 0.430 405 T N 0.557 114.911 114.554 -0.333 0.000 2.996 405 T HA -0.027 4.334 4.350 0.018 0.000 0.271 405 T C 1.609 176.170 174.700 -0.231 0.000 1.126 405 T CA 0.567 62.505 62.100 -0.269 0.000 1.103 405 T CB -0.131 68.672 68.868 -0.109 0.000 0.870 405 T HN 0.167 nan 8.240 nan 0.000 0.528 406 L N -0.020 121.087 121.223 -0.194 0.000 2.095 406 L HA 0.089 4.440 4.340 0.018 0.000 0.204 406 L C 2.005 178.847 176.870 -0.046 0.000 1.080 406 L CA 1.252 56.061 54.840 -0.051 0.000 0.759 406 L CB -0.324 41.787 42.059 0.087 0.000 0.914 406 L HN 0.465 nan 8.230 nan 0.000 0.439 407 F N -2.971 116.941 119.950 -0.062 0.000 2.731 407 F HA 0.231 4.768 4.527 0.017 0.000 0.298 407 F C 1.786 177.541 175.800 -0.074 0.000 1.106 407 F CA -0.154 57.802 58.000 -0.074 0.000 1.329 407 F CB -0.861 38.071 39.000 -0.113 0.000 1.100 407 F HN -0.191 nan 8.300 nan 0.000 0.592 408 L N 0.957 121.857 121.223 -0.539 0.000 1.990 408 L HA -0.213 4.138 4.340 0.018 0.000 0.213 408 L C 2.234 179.142 176.870 0.063 0.000 1.072 408 L CA 1.797 56.428 54.840 -0.348 0.000 0.755 408 L CB -0.739 41.046 42.059 -0.457 0.000 0.889 408 L HN 0.161 nan 8.230 nan 0.000 0.432 409 D N -0.190 120.218 120.400 0.013 0.000 2.097 409 D HA -0.190 4.460 4.640 0.018 0.000 0.197 409 D C 1.803 178.161 176.300 0.097 0.000 0.984 409 D CA 1.329 55.366 54.000 0.061 0.000 0.826 409 D CB -0.211 40.602 40.800 0.021 0.000 0.973 409 D HN 0.371 nan 8.370 nan 0.000 0.460 410 D N 0.506 120.962 120.400 0.093 0.000 2.149 410 D HA -0.088 4.563 4.640 0.018 0.000 0.198 410 D C 1.814 178.196 176.300 0.137 0.000 0.990 410 D CA 0.527 54.581 54.000 0.090 0.000 0.839 410 D CB 0.151 40.995 40.800 0.073 0.000 0.948 410 D HN 0.240 nan 8.370 nan 0.000 0.460 411 L N 0.004 121.383 121.223 0.259 0.000 2.629 411 L HA 0.086 4.437 4.340 0.018 0.000 0.230 411 L C 0.296 177.336 176.870 0.284 0.000 1.151 411 L CA 0.084 55.132 54.840 0.347 0.000 0.924 411 L CB -0.022 42.366 42.059 0.549 0.000 1.137 411 L HN -0.081 nan 8.230 nan 0.000 0.457 412 K N -0.963 119.558 120.400 0.202 0.000 3.291 412 K HA -0.200 4.131 4.320 0.018 0.000 0.290 412 K C -0.414 176.207 176.600 0.035 0.000 1.235 412 K CA 0.351 56.685 56.287 0.079 0.000 0.848 412 K CB -1.873 30.625 32.500 -0.004 0.000 1.295 412 K HN 0.050 nan 8.250 nan 0.000 0.497 413 F N 1.657 121.633 119.950 0.044 0.000 2.468 413 F HA 0.216 4.755 4.527 0.019 0.000 0.356 413 F C 1.703 177.509 175.800 0.011 0.000 1.167 413 F CA 0.239 58.258 58.000 0.032 0.000 1.135 413 F CB 0.463 39.475 39.000 0.020 0.000 1.197 413 F HN 0.123 nan 8.300 nan 0.000 0.569 414 G N 4.319 113.192 108.800 0.122 0.000 2.594 414 G HA2 0.347 4.317 3.960 0.018 0.000 0.243 414 G HA3 0.347 4.317 3.960 0.018 0.000 0.243 414 G C -2.534 172.421 174.900 0.091 0.000 1.229 414 G CA -1.201 43.958 45.100 0.098 0.000 0.843 414 G HN 0.282 nan 8.290 nan 0.000 0.578 415 P HA 0.298 nan 4.420 nan 0.000 0.270 415 P C 0.333 177.659 177.300 0.045 0.000 1.227 415 P CA 0.139 63.255 63.100 0.028 0.000 0.788 415 P CB 0.813 32.529 31.700 0.027 0.000 0.926 416 G N 0.010 108.798 108.800 -0.020 0.000 2.667 416 G HA2 0.360 4.330 3.960 0.018 0.000 0.298 416 G HA3 0.360 4.330 3.960 0.018 0.000 0.298 416 G C 0.105 174.967 174.900 -0.062 0.000 1.377 416 G CA -0.518 44.602 45.100 0.034 0.000 0.964 416 G HN 0.459 nan 8.290 nan 0.000 0.493 417 D N 0.787 121.186 120.400 -0.002 0.000 2.269 417 D HA 0.026 4.677 4.640 0.018 0.000 0.208 417 D C 1.323 177.540 176.300 -0.138 0.000 0.963 417 D CA 0.525 54.487 54.000 -0.063 0.000 0.864 417 D CB -0.388 40.417 40.800 0.008 0.000 0.936 417 D HN 0.565 nan 8.370 nan 0.000 0.505 418 G N -0.432 108.346 108.800 -0.037 0.000 2.491 418 G HA2 0.365 4.336 3.960 0.018 0.000 0.242 418 G HA3 0.365 4.336 3.960 0.018 0.000 0.242 418 G C -0.954 173.899 174.900 -0.078 0.000 1.266 418 G CA -0.392 44.769 45.100 0.100 0.000 0.844 418 G HN 0.125 nan 8.290 nan 0.000 0.571 419 F N 0.375 120.489 119.950 0.273 0.000 2.546 419 F HA 0.526 5.064 4.527 0.018 0.000 0.320 419 F C 0.020 175.896 175.800 0.127 0.000 1.076 419 F CA -1.009 57.083 58.000 0.153 0.000 0.928 419 F CB 2.450 41.513 39.000 0.105 0.000 1.189 419 F HN 0.141 nan 8.300 nan 0.000 0.465 420 L N 3.161 124.487 121.223 0.171 0.000 2.381 420 L HA 0.504 4.855 4.340 0.018 0.000 0.274 420 L C -1.503 175.280 176.870 -0.145 0.000 0.988 420 L CA -0.398 54.413 54.840 -0.048 0.000 0.824 420 L CB 1.720 43.587 42.059 -0.319 0.000 1.263 420 L HN 0.750 nan 8.230 nan 0.000 0.410 421 N N 4.158 122.716 118.700 -0.236 0.000 2.399 421 N HA 0.529 5.280 4.740 0.018 0.000 0.295 421 N C -1.398 173.644 175.510 -0.781 0.000 1.048 421 N CA -0.434 52.375 53.050 -0.401 0.000 0.886 421 N CB 1.645 39.914 38.487 -0.365 0.000 1.185 421 N HN 0.271 nan 8.380 nan 0.000 0.487 422 F N 2.090 121.668 119.950 -0.619 0.000 2.420 422 F HA 0.433 4.970 4.527 0.018 0.000 0.342 422 F C -0.459 174.871 175.800 -0.783 0.000 1.113 422 F CA -0.470 57.213 58.000 -0.529 0.000 1.059 422 F CB 0.678 39.521 39.000 -0.262 0.000 1.128 422 F HN 0.345 nan 8.300 nan 0.000 0.475 423 Y N 2.875 123.013 120.300 -0.269 0.000 2.442 423 Y HA 0.634 5.194 4.550 0.018 0.000 0.344 423 Y C -0.822 174.788 175.900 -0.484 0.000 0.976 423 Y CA -1.137 56.640 58.100 -0.538 0.000 1.040 423 Y CB 1.709 39.490 38.460 -1.131 0.000 1.228 423 Y HN 0.296 nan 8.280 nan 0.000 0.451 424 L N 3.905 125.119 121.223 -0.015 0.000 2.305 424 L HA 0.400 4.751 4.340 0.018 0.000 0.284 424 L C -0.886 176.174 176.870 0.317 0.000 1.013 424 L CA -0.606 54.322 54.840 0.145 0.000 0.819 424 L CB 1.155 43.302 42.059 0.147 0.000 1.227 424 L HN 0.538 nan 8.230 nan 0.000 0.417 425 F N 4.666 124.819 119.950 0.338 0.000 2.424 425 F HA 0.234 4.772 4.527 0.018 0.000 0.356 425 F C 1.191 177.184 175.800 0.322 0.000 1.110 425 F CA -0.098 58.137 58.000 0.392 0.000 1.161 425 F CB 0.275 39.541 39.000 0.442 0.000 1.115 425 F HN 0.739 nan 8.300 nan 0.000 0.507 426 N N 4.952 123.434 118.700 -0.363 0.000 2.783 426 N HA -0.290 4.460 4.740 0.018 0.000 0.247 426 N C -1.748 173.874 175.510 0.187 0.000 1.089 426 N CA 0.405 53.309 53.050 -0.243 0.000 0.690 426 N CB -0.973 37.296 38.487 -0.364 0.000 0.991 426 N HN 0.735 nan 8.380 nan 0.000 0.552 427 Y N -0.535 119.783 120.300 0.030 0.000 2.558 427 Y HA 0.456 5.017 4.550 0.018 0.000 0.333 427 Y C -0.850 175.060 175.900 0.017 0.000 1.125 427 Y CA -0.789 57.350 58.100 0.064 0.000 1.039 427 Y CB 1.185 39.709 38.460 0.107 0.000 1.331 427 Y HN 0.029 nan 8.280 nan 0.000 0.456 428 R N 2.564 122.979 120.500 -0.142 0.000 2.732 428 R HA 0.961 5.311 4.340 0.018 0.000 0.278 428 R C -1.442 174.908 176.300 0.084 0.000 0.976 428 R CA -1.080 54.994 56.100 -0.044 0.000 0.963 428 R CB 1.984 32.201 30.300 -0.138 0.000 1.150 428 R HN 0.666 nan 8.270 nan 0.000 0.478 429 A N 1.736 124.606 122.820 0.083 0.000 2.577 429 A HA 0.328 4.659 4.320 0.018 0.000 0.297 429 A C -1.239 176.371 177.584 0.043 0.000 1.060 429 A CA -0.950 51.146 52.037 0.098 0.000 0.697 429 A CB 1.150 20.238 19.000 0.147 0.000 1.281 429 A HN 0.618 nan 8.150 nan 0.000 0.402 430 K N 1.302 121.722 120.400 0.032 0.000 2.469 430 K HA 0.280 4.611 4.320 0.018 0.000 0.274 430 K C -2.419 174.187 176.600 0.011 0.000 0.983 430 K CA -0.960 55.336 56.287 0.015 0.000 0.974 430 K CB 0.100 32.608 32.500 0.013 0.000 0.913 430 K HN 0.356 nan 8.250 nan 0.000 0.493 431 P HA -0.028 nan 4.420 nan 0.000 0.260 431 P C -0.442 176.852 177.300 -0.010 0.000 1.207 431 P CA 0.256 63.355 63.100 -0.002 0.000 0.780 431 P CB 0.180 31.881 31.700 0.001 0.000 0.789 432 I N 2.597 123.152 120.570 -0.024 0.000 2.638 432 I HA 0.083 4.264 4.170 0.018 0.000 0.286 432 I C 1.266 177.358 176.117 -0.041 0.000 1.088 432 I CA -0.097 61.181 61.300 -0.037 0.000 1.397 432 I CB 0.348 38.301 38.000 -0.078 0.000 1.414 432 I HN 0.289 nan 8.210 nan 0.000 0.566 433 T N 1.087 115.623 114.554 -0.029 0.000 2.901 433 T HA 0.290 4.651 4.350 0.018 0.000 0.301 433 T C 1.064 175.739 174.700 -0.042 0.000 1.012 433 T CA -0.328 61.757 62.100 -0.024 0.000 1.135 433 T CB 1.352 70.216 68.868 -0.007 0.000 0.936 433 T HN 0.823 nan 8.240 nan 0.000 0.539 434 G N 0.307 109.091 108.800 -0.025 0.000 2.796 434 G HA2 0.457 4.428 3.960 0.018 0.000 0.210 434 G HA3 0.457 4.428 3.960 0.018 0.000 0.210 434 G C 1.103 175.998 174.900 -0.008 0.000 1.146 434 G CA -0.040 45.048 45.100 -0.019 0.000 0.779 434 G HN 1.800 nan 8.290 nan 0.000 0.535 435 G N -0.769 108.029 108.800 -0.003 0.000 2.163 435 G HA2 -0.190 3.781 3.960 0.018 0.000 0.213 435 G HA3 -0.190 3.781 3.960 0.018 0.000 0.213 435 G C 0.036 174.939 174.900 0.005 0.000 0.991 435 G CA 0.056 45.154 45.100 -0.003 0.000 0.653 435 G HN 0.462 nan 8.290 nan 0.000 0.518 436 L N 0.253 121.488 121.223 0.021 0.000 2.362 436 L HA 0.509 4.860 4.340 0.018 0.000 0.271 436 L C 0.567 177.451 176.870 0.024 0.000 1.002 436 L CA -1.099 53.763 54.840 0.037 0.000 0.818 436 L CB 1.693 43.801 42.059 0.082 0.000 1.298 436 L HN 0.152 nan 8.230 nan 0.000 0.420 437 N N 1.924 120.638 118.700 0.023 0.000 2.366 437 N HA 0.214 4.965 4.740 0.018 0.000 0.277 437 N C -1.756 173.764 175.510 0.017 0.000 1.275 437 N CA -1.040 52.018 53.050 0.013 0.000 0.964 437 N CB 0.428 38.922 38.487 0.011 0.000 1.167 437 N HN 0.403 nan 8.380 nan 0.000 0.568 438 P HA -0.115 nan 4.420 nan 0.000 0.220 438 P C -0.351 176.958 177.300 0.016 0.000 1.148 438 P CA 1.233 64.337 63.100 0.007 0.000 0.803 438 P CB 0.049 31.750 31.700 0.002 0.000 0.782 439 D N -2.389 118.028 120.400 0.027 0.000 2.525 439 D HA 0.066 4.717 4.640 0.018 0.000 0.229 439 D C 0.049 176.390 176.300 0.067 0.000 1.202 439 D CA -0.520 53.504 54.000 0.039 0.000 0.828 439 D CB -0.552 40.267 40.800 0.031 0.000 1.008 439 D HN -0.093 nan 8.370 nan 0.000 0.493 440 N N 0.153 118.905 118.700 0.086 0.000 2.936 440 N HA -0.197 4.554 4.740 0.018 0.000 0.236 440 N C 0.317 175.892 175.510 0.108 0.000 0.930 440 N CA 1.310 54.451 53.050 0.150 0.000 0.966 440 N CB -1.628 37.004 38.487 0.241 0.000 1.090 440 N HN 0.613 nan 8.380 nan 0.000 0.592 441 S N 0.329 116.068 115.700 0.065 0.000 2.617 441 S HA 0.310 4.791 4.470 0.018 0.000 0.259 441 S C 0.354 174.969 174.600 0.026 0.000 1.301 441 S CA -0.502 57.722 58.200 0.039 0.000 0.984 441 S CB 0.882 64.099 63.200 0.028 0.000 0.954 441 S HN 0.176 nan 8.310 nan 0.000 0.572 442 N N 1.977 120.680 118.700 0.005 0.000 2.442 442 N HA 0.173 4.924 4.740 0.018 0.000 0.265 442 N C -0.974 174.529 175.510 -0.011 0.000 1.138 442 N CA -0.120 52.921 53.050 -0.016 0.000 0.956 442 N CB 0.486 38.947 38.487 -0.044 0.000 1.067 442 N HN 0.649 nan 8.380 nan 0.000 0.474 443 D N 2.506 122.901 120.400 -0.008 0.000 2.508 443 D HA 0.044 4.694 4.640 0.018 0.000 0.224 443 D C 1.325 177.624 176.300 -0.000 0.000 1.171 443 D CA -0.476 53.521 54.000 -0.004 0.000 1.006 443 D CB -0.108 40.690 40.800 -0.003 0.000 1.073 443 D HN 0.522 nan 8.370 nan 0.000 0.513 444 I N 0.196 120.765 120.570 -0.002 0.000 2.614 444 I HA -0.114 4.066 4.170 0.018 0.000 0.258 444 I C 1.751 177.890 176.117 0.037 0.000 1.189 444 I CA 0.988 62.293 61.300 0.008 0.000 1.462 444 I CB -0.059 37.942 38.000 0.000 0.000 1.092 444 I HN -0.005 nan 8.210 nan 0.000 0.442 445 K N 0.952 121.368 120.400 0.026 0.000 2.056 445 K HA 0.143 4.474 4.320 0.018 0.000 0.205 445 K C 2.281 178.904 176.600 0.038 0.000 1.035 445 K CA 0.835 57.142 56.287 0.034 0.000 0.955 445 K CB -0.159 32.338 32.500 -0.005 0.000 0.769 445 K HN 0.180 nan 8.250 nan 0.000 0.447 446 R N 0.908 121.383 120.500 -0.042 0.000 2.236 446 R HA 0.064 4.415 4.340 0.018 0.000 0.208 446 R C 0.482 176.823 176.300 0.068 0.000 1.036 446 R CA 0.270 56.295 56.100 -0.125 0.000 1.001 446 R CB 0.000 30.206 30.300 -0.158 0.000 0.896 446 R HN 0.189 nan 8.270 nan 0.000 0.464 447 R N -0.641 119.920 120.500 0.101 0.000 3.794 447 R HA -0.237 4.114 4.340 0.018 0.000 0.485 447 R C -0.139 176.221 176.300 0.100 0.000 0.241 447 R CA 1.426 57.603 56.100 0.130 0.000 1.522 447 R CB -1.259 29.180 30.300 0.230 0.000 0.988 447 R HN 0.244 nan 8.270 nan 0.000 0.570 448 S N -0.496 115.281 115.700 0.128 0.000 2.547 448 S HA 0.413 4.893 4.470 0.018 0.000 0.281 448 S C -0.665 174.008 174.600 0.123 0.000 1.118 448 S CA -0.814 57.421 58.200 0.057 0.000 0.947 448 S CB 1.388 64.562 63.200 -0.043 0.000 1.053 448 S HN 0.468 nan 8.310 nan 0.000 0.482 449 N N 2.525 121.277 118.700 0.086 0.000 2.320 449 N HA 0.173 4.924 4.740 0.018 0.000 0.237 449 N C -0.671 174.822 175.510 -0.029 0.000 1.129 449 N CA 0.147 53.299 53.050 0.170 0.000 0.854 449 N CB 0.697 39.269 38.487 0.143 0.000 1.083 449 N HN 0.352 nan 8.380 nan 0.000 0.504 450 V N 0.103 119.862 119.914 -0.259 0.000 2.364 450 V HA 0.428 4.559 4.120 0.018 0.000 0.272 450 V C 1.327 177.057 176.094 -0.607 0.000 1.036 450 V CA -0.392 61.646 62.300 -0.436 0.000 0.880 450 V CB 1.292 32.739 31.823 -0.627 0.000 0.991 450 V HN 0.242 nan 8.190 nan 0.000 0.460 451 G N 3.570 112.122 108.800 -0.413 0.000 2.748 451 G HA2 0.152 4.123 3.960 0.018 0.000 0.204 451 G HA3 0.152 4.123 3.960 0.018 0.000 0.204 451 G C 0.454 175.405 174.900 0.084 0.000 1.095 451 G CA 0.213 45.100 45.100 -0.354 0.000 0.775 451 G HN 0.637 nan 8.290 nan 0.000 0.531 452 V N 1.184 121.170 119.914 0.121 0.000 2.572 452 V HA 0.518 4.649 4.120 0.018 0.000 0.291 452 V C -0.125 176.106 176.094 0.227 0.000 1.039 452 V CA -1.004 61.486 62.300 0.317 0.000 1.055 452 V CB 1.221 33.205 31.823 0.269 0.000 0.969 452 V HN -0.071 nan 8.190 nan 0.000 0.482 453 V N 6.263 126.266 119.914 0.149 0.000 2.384 453 V HA 0.459 4.589 4.120 0.018 0.000 0.287 453 V C 0.243 176.577 176.094 0.400 0.000 1.020 453 V CA -0.393 62.019 62.300 0.187 0.000 0.850 453 V CB 1.353 33.184 31.823 0.013 0.000 0.987 453 V HN 0.850 nan 8.190 nan 0.000 0.436 454 M N 4.097 123.923 119.600 0.376 0.000 2.513 454 M HA 0.609 5.099 4.480 0.018 0.000 0.291 454 M C -0.344 176.113 176.300 0.261 0.000 1.190 454 M CA -0.528 54.953 55.300 0.303 0.000 0.960 454 M CB 1.767 34.490 32.600 0.204 0.000 1.517 454 M HN 0.414 nan 8.290 nan 0.000 0.499 455 L N 0.000 121.317 121.223 0.156 0.000 2.949 455 L HA 0.000 4.351 4.340 0.018 0.000 0.249 455 L CA 0.000 54.928 54.840 0.147 0.000 0.813 455 L CB 0.000 42.171 42.059 0.187 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502