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 2p6g_1_C DATA FIRST_RESID 5 DATA SEQUENCE DKAKKLENLL KLLQLNNXXX 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 0.000 176.319 176.300 0.032 0.000 2.045 5 D CA 0.000 54.024 54.000 0.040 0.000 0.868 5 D CB 0.000 40.819 40.800 0.032 0.000 0.688 6 K N 1.206 121.627 120.400 0.036 0.000 2.152 6 K HA 0.058 4.387 4.320 0.015 0.000 0.206 6 K C 1.960 178.584 176.600 0.040 0.000 1.048 6 K CA 1.197 57.503 56.287 0.032 0.000 0.933 6 K CB -0.480 32.041 32.500 0.036 0.000 0.721 6 K HN 0.325 nan 8.250 nan 0.000 0.447 7 A N 1.846 124.714 122.820 0.080 0.000 1.873 7 A HA -0.234 4.094 4.320 0.015 0.000 0.218 7 A C 2.134 179.695 177.584 -0.038 0.000 1.193 7 A CA 1.935 54.059 52.037 0.145 0.000 0.629 7 A CB -0.415 18.732 19.000 0.245 0.000 0.826 7 A HN 0.284 nan 8.150 nan 0.000 0.447 8 K N -0.628 119.759 120.400 -0.023 0.000 2.097 8 K HA -0.158 4.171 4.320 0.015 0.000 0.206 8 K C 2.258 178.795 176.600 -0.106 0.000 1.049 8 K CA 1.471 57.714 56.287 -0.074 0.000 0.933 8 K CB -0.145 32.356 32.500 0.003 0.000 0.717 8 K HN 0.528 nan 8.250 nan 0.000 0.442 9 K N 0.969 121.331 120.400 -0.064 0.000 2.026 9 K HA -0.149 4.180 4.320 0.015 0.000 0.208 9 K C 1.984 178.528 176.600 -0.094 0.000 1.048 9 K CA 1.111 57.363 56.287 -0.058 0.000 0.929 9 K CB 0.021 32.507 32.500 -0.024 0.000 0.713 9 K HN -0.032 nan 8.250 nan 0.000 0.439 10 L N 1.621 122.780 121.223 -0.107 0.000 2.156 10 L HA -0.065 4.284 4.340 0.015 0.000 0.208 10 L C 2.355 179.045 176.870 -0.301 0.000 1.095 10 L CA 1.416 56.184 54.840 -0.120 0.000 0.770 10 L CB -0.444 41.611 42.059 -0.006 0.000 0.914 10 L HN 0.293 nan 8.230 nan 0.000 0.439 11 E N -0.354 119.486 120.200 -0.599 0.000 2.160 11 E HA -0.241 4.118 4.350 0.015 0.000 0.195 11 E C 1.567 177.943 176.600 -0.374 0.000 0.991 11 E CA 1.226 57.089 56.400 -0.894 0.000 0.810 11 E CB 0.164 29.284 29.700 -0.966 0.000 0.742 11 E HN 0.505 nan 8.360 nan 0.000 0.466 12 N N 0.058 118.623 118.700 -0.226 0.000 2.290 12 N HA -0.058 4.690 4.740 0.015 0.000 0.179 12 N C 1.465 176.922 175.510 -0.088 0.000 1.016 12 N CA 0.561 53.540 53.050 -0.118 0.000 0.871 12 N CB -0.118 38.323 38.487 -0.077 0.000 0.987 12 N HN 0.104 nan 8.380 nan 0.000 0.431 13 L N 0.079 121.249 121.223 -0.087 0.000 2.633 13 L HA 0.011 4.359 4.340 0.015 0.000 0.235 13 L C 1.390 178.220 176.870 -0.066 0.000 1.163 13 L CA 0.521 55.326 54.840 -0.060 0.000 0.859 13 L CB -0.095 41.937 42.059 -0.044 0.000 0.973 13 L HN 0.122 nan 8.230 nan 0.000 0.451 14 L N -1.616 119.555 121.223 -0.087 0.000 2.470 14 L HA 0.082 4.430 4.340 0.015 0.000 0.219 14 L C 2.113 178.935 176.870 -0.079 0.000 1.071 14 L CA 1.137 55.931 54.840 -0.077 0.000 0.850 14 L CB -0.145 41.883 42.059 -0.050 0.000 1.040 14 L HN 0.063 nan 8.230 nan 0.000 0.475 15 K N -0.824 119.538 120.400 -0.063 0.000 2.211 15 K HA 0.108 4.437 4.320 0.015 0.000 0.201 15 K C 1.799 178.385 176.600 -0.022 0.000 1.052 15 K CA 0.715 56.984 56.287 -0.030 0.000 0.973 15 K CB 0.116 32.610 32.500 -0.010 0.000 0.766 15 K HN 0.245 nan 8.250 nan 0.000 0.466 16 L N 0.930 122.136 121.223 -0.028 0.000 2.291 16 L HA -0.118 4.230 4.340 0.015 0.000 0.214 16 L C 2.273 179.129 176.870 -0.024 0.000 1.120 16 L CA 0.409 55.241 54.840 -0.013 0.000 0.799 16 L CB -0.293 41.759 42.059 -0.012 0.000 0.925 16 L HN 0.144 nan 8.230 nan 0.000 0.446 17 L N -0.497 120.684 121.223 -0.069 0.000 2.131 17 L HA -0.137 4.212 4.340 0.015 0.000 0.206 17 L C 2.099 178.827 176.870 -0.237 0.000 1.087 17 L CA 1.673 56.438 54.840 -0.125 0.000 0.767 17 L CB -0.029 41.937 42.059 -0.154 0.000 0.917 17 L HN 0.196 nan 8.230 nan 0.000 0.441 18 Q N -0.568 119.092 119.800 -0.234 0.000 2.217 18 Q HA 0.250 4.598 4.340 0.015 0.000 0.217 18 Q C 0.072 176.152 176.000 0.133 0.000 0.844 18 Q CA -0.246 55.353 55.803 -0.340 0.000 0.957 18 Q CB 0.522 29.033 28.738 -0.379 0.000 1.127 18 Q HN 0.524 nan 8.270 nan 0.000 0.503 19 L N 0.383 121.674 121.223 0.115 0.000 2.395 19 L HA 0.414 4.763 4.340 0.015 0.000 0.269 19 L C -0.249 176.739 176.870 0.197 0.000 1.133 19 L CA -0.401 54.531 54.840 0.154 0.000 0.812 19 L CB 0.630 42.744 42.059 0.092 0.000 1.125 19 L HN 0.088 nan 8.230 nan 0.000 0.452 20 N N 1.011 119.818 118.700 0.179 0.000 3.635 20 N HA 0.234 4.983 4.740 0.015 0.000 0.347 20 N C -0.947 174.631 175.510 0.113 0.000 1.596 20 N CA -0.896 52.245 53.050 0.153 0.000 0.778 20 N CB 0.194 38.784 38.487 0.172 0.000 2.436 20 N HN 0.610 nan 8.380 nan 0.000 0.569 39 K N 0.367 120.898 120.400 0.217 0.000 2.706 39 K HA 0.067 4.396 4.320 0.015 0.000 0.217 39 K C 0.688 177.408 176.600 0.200 0.000 1.019 39 K CA 0.326 56.714 56.287 0.167 0.000 1.181 39 K CB 0.298 32.864 32.500 0.110 0.000 0.940 39 K HN 0.195 nan 8.250 nan 0.000 0.491 40 F N -2.389 117.594 119.950 0.056 0.000 2.455 40 F HA 0.156 4.692 4.527 0.015 0.000 0.278 40 F C 0.045 175.765 175.800 -0.134 0.000 0.887 40 F CA -0.412 57.532 58.000 -0.094 0.000 1.104 40 F CB 0.334 39.213 39.000 -0.201 0.000 0.949 40 F HN -0.034 nan 8.300 nan 0.000 0.750 41 W N 2.125 123.454 121.300 0.048 0.000 3.438 41 W HA 0.295 4.964 4.660 0.015 0.000 0.322 41 W C 1.777 178.260 176.519 -0.060 0.000 1.261 41 W CA -0.000 57.301 57.345 -0.073 0.000 1.788 41 W CB 0.033 29.575 29.460 0.138 0.000 1.065 41 W HN -0.074 nan 8.180 nan 0.000 0.715 42 R N -0.852 119.713 120.500 0.108 0.000 2.105 42 R HA -0.005 4.344 4.340 0.015 0.000 0.214 42 R C 1.961 178.247 176.300 -0.024 0.000 1.091 42 R CA 1.544 57.682 56.100 0.063 0.000 1.007 42 R CB -0.450 29.898 30.300 0.081 0.000 0.912 42 R HN 0.033 nan 8.270 nan 0.000 0.450 43 T N -0.767 113.717 114.554 -0.116 0.000 3.287 43 T HA 0.223 4.582 4.350 0.015 0.000 0.253 43 T C 0.148 174.702 174.700 -0.244 0.000 0.975 43 T CA -0.328 61.685 62.100 -0.144 0.000 0.912 43 T CB 0.314 69.114 68.868 -0.113 0.000 1.071 43 T HN -0.151 nan 8.240 nan 0.000 0.578 44 Q N 1.612 121.258 119.800 -0.256 0.000 2.394 44 Q HA 0.396 4.745 4.340 0.015 0.000 0.273 44 Q C -3.027 172.934 176.000 -0.065 0.000 1.089 44 Q CA -2.369 53.292 55.803 -0.237 0.000 0.812 44 Q CB 2.308 30.711 28.738 -0.557 0.000 1.353 44 Q HN 0.092 nan 8.270 nan 0.000 0.438 45 P HA 0.072 nan 4.420 nan 0.000 0.263 45 P C -0.776 176.443 177.300 -0.136 0.000 1.601 45 P CA 0.134 63.127 63.100 -0.178 0.000 1.161 45 P CB -0.038 31.473 31.700 -0.314 0.000 1.730 46 V N -0.387 119.531 119.914 0.007 0.000 3.159 46 V HA 0.516 4.645 4.120 0.015 0.000 0.308 46 V C 0.062 176.150 176.094 -0.009 0.000 1.190 46 V CA -1.474 60.857 62.300 0.051 0.000 1.037 46 V CB 2.211 34.128 31.823 0.158 0.000 1.060 46 V HN 0.093 nan 8.190 nan 0.000 0.437 47 K N 0.789 121.174 120.400 -0.026 0.000 2.336 47 K HA 0.161 4.490 4.320 0.015 0.000 0.262 47 K C -0.834 175.678 176.600 -0.146 0.000 0.992 47 K CA 0.079 56.325 56.287 -0.069 0.000 0.927 47 K CB 0.724 33.188 32.500 -0.059 0.000 0.956 47 K HN 0.981 nan 8.250 nan 0.000 0.495 48 D N 0.908 121.221 120.400 -0.144 0.000 2.374 48 D HA 0.194 4.843 4.640 0.015 0.000 0.239 48 D C 0.774 176.956 176.300 -0.196 0.000 0.991 48 D CA -0.651 53.223 54.000 -0.210 0.000 0.960 48 D CB 0.737 41.502 40.800 -0.058 0.000 1.284 48 D HN 0.373 nan 8.370 nan 0.000 0.512 49 F N 0.228 120.175 119.950 -0.005 0.000 2.216 49 F HA -0.124 4.412 4.527 0.015 0.000 0.300 49 F C 2.176 177.975 175.800 -0.001 0.000 1.085 49 F CA 1.129 59.128 58.000 -0.003 0.000 1.326 49 F CB -0.144 38.851 39.000 -0.008 0.000 1.027 49 F HN 0.394 nan 8.300 nan 0.000 0.497 50 D N 0.343 120.844 120.400 0.168 0.000 2.137 50 D HA -0.153 4.496 4.640 0.015 0.000 0.202 50 D C 0.817 177.147 176.300 0.050 0.000 0.970 50 D CA 0.329 54.386 54.000 0.096 0.000 0.837 50 D CB -1.101 39.746 40.800 0.079 0.000 0.981 50 D HN 0.369 nan 8.370 nan 0.000 0.475 51 E N 0.995 121.212 120.200 0.028 0.000 2.480 51 E HA 0.017 4.376 4.350 0.015 0.000 0.258 51 E C -0.584 176.018 176.600 0.002 0.000 0.984 51 E CA -0.106 56.297 56.400 0.005 0.000 0.930 51 E CB 0.528 30.220 29.700 -0.013 0.000 0.936 51 E HN -0.141 nan 8.360 nan 0.000 0.466 52 K N 3.043 123.444 120.400 0.000 0.000 2.164 52 K HA 0.287 4.616 4.320 0.015 0.000 0.258 52 K C -1.402 175.191 176.600 -0.013 0.000 0.951 52 K CA -0.732 55.553 56.287 -0.002 0.000 0.844 52 K CB 1.793 34.294 32.500 0.002 0.000 1.099 52 K HN 0.273 nan 8.250 nan 0.000 0.435 53 V N 5.650 125.555 119.914 -0.014 0.000 2.385 53 V HA 0.115 4.244 4.120 0.015 0.000 0.269 53 V C 0.685 176.766 176.094 -0.022 0.000 1.043 53 V CA -0.392 61.894 62.300 -0.023 0.000 0.906 53 V CB 1.149 32.959 31.823 -0.022 0.000 0.995 53 V HN 0.713 nan 8.190 nan 0.000 0.467 54 V N 2.968 122.865 119.914 -0.028 0.000 2.795 54 V HA 0.200 4.328 4.120 0.015 0.000 0.243 54 V C 0.786 176.860 176.094 -0.033 0.000 1.069 54 V CA 0.697 62.981 62.300 -0.027 0.000 1.089 54 V CB 0.051 31.859 31.823 -0.026 0.000 0.756 54 V HN 0.862 nan 8.190 nan 0.000 0.471 55 E N 0.630 120.802 120.200 -0.046 0.000 2.256 55 E HA 0.357 4.716 4.350 0.015 0.000 0.268 55 E C -1.203 175.343 176.600 -0.090 0.000 0.877 55 E CA -0.437 55.928 56.400 -0.058 0.000 0.757 55 E CB 2.029 31.693 29.700 -0.061 0.000 1.183 55 E HN 0.476 nan 8.360 nan 0.000 0.418 56 E N 1.495 121.640 120.200 -0.091 0.000 2.197 56 E HA 0.644 5.003 4.350 0.015 0.000 0.281 56 E C -0.187 176.223 176.600 -0.318 0.000 0.995 56 E CA -0.517 55.792 56.400 -0.151 0.000 0.808 56 E CB 1.797 31.497 29.700 -0.000 0.000 1.093 56 E HN 0.682 nan 8.360 nan 0.000 0.394 57 G N 2.714 111.073 108.800 -0.735 0.000 2.336 57 G HA2 0.101 4.069 3.960 0.015 0.000 0.300 57 G HA3 0.101 4.069 3.960 0.015 0.000 0.300 57 G C -3.059 171.350 174.900 -0.819 0.000 1.375 57 G CA -1.164 43.389 45.100 -0.913 0.000 0.885 57 G HN 0.252 nan 8.290 nan 0.000 0.599 58 P HA 0.217 nan 4.420 nan 0.000 0.266 58 P C 0.644 177.874 177.300 -0.118 0.000 1.186 58 P CA 0.134 63.178 63.100 -0.094 0.000 0.767 58 P CB 0.487 32.240 31.700 0.088 0.000 0.820 59 I N -0.240 120.290 120.570 -0.068 0.000 3.526 59 I HA 0.105 4.284 4.170 0.015 0.000 0.294 59 I C 0.219 176.299 176.117 -0.062 0.000 1.229 59 I CA 0.548 61.801 61.300 -0.079 0.000 1.408 59 I CB -0.084 37.867 38.000 -0.082 0.000 1.127 59 I HN 0.173 nan 8.210 nan 0.000 0.439 60 D N 3.012 123.386 120.400 -0.044 0.000 2.317 60 D HA 0.155 4.803 4.640 0.015 0.000 0.234 60 D C -0.369 175.888 176.300 -0.073 0.000 1.112 60 D CA -0.429 53.548 54.000 -0.038 0.000 0.840 60 D CB 0.759 41.566 40.800 0.012 0.000 1.078 60 D HN 0.114 nan 8.370 nan 0.000 0.486 61 K N 2.231 122.586 120.400 -0.075 0.000 2.427 61 K HA -0.040 4.289 4.320 0.015 0.000 0.262 61 K C -2.263 174.232 176.600 -0.176 0.000 1.094 61 K CA -0.641 55.587 56.287 -0.100 0.000 1.184 61 K CB -0.655 31.804 32.500 -0.068 0.000 0.796 61 K HN 0.124 nan 8.250 nan 0.000 0.491 62 P HA -0.060 nan 4.420 nan 0.000 0.262 62 P C -0.728 176.317 177.300 -0.424 0.000 1.182 62 P CA 0.259 63.098 63.100 -0.435 0.000 0.761 62 P CB 0.535 32.046 31.700 -0.314 0.000 0.795 63 K N 0.743 120.730 120.400 -0.688 0.000 2.306 63 K HA 0.607 4.936 4.320 0.015 0.000 0.236 63 K C 0.359 176.770 176.600 -0.314 0.000 1.013 63 K CA -0.801 55.300 56.287 -0.310 0.000 0.857 63 K CB 1.453 34.006 32.500 0.088 0.000 1.214 63 K HN 0.427 nan 8.250 nan 0.000 0.449 64 T N -2.471 112.092 114.554 0.015 0.000 2.936 64 T HA 0.294 4.652 4.350 0.015 0.000 0.282 64 T C -2.103 172.796 174.700 0.331 0.000 1.003 64 T CA -2.080 60.101 62.100 0.135 0.000 1.005 64 T CB 1.298 70.206 68.868 0.067 0.000 1.097 64 T HN 0.155 nan 8.240 nan 0.000 0.532 65 P HA -0.028 nan 4.420 nan 0.000 0.223 65 P C 1.116 178.490 177.300 0.124 0.000 1.144 65 P CA 0.813 64.035 63.100 0.203 0.000 0.783 65 P CB 0.100 31.882 31.700 0.136 0.000 0.771 66 E N -0.912 119.353 120.200 0.109 0.000 2.478 66 E HA -0.048 4.311 4.350 0.015 0.000 0.194 66 E C 0.787 177.431 176.600 0.073 0.000 1.045 66 E CA 0.584 57.027 56.400 0.070 0.000 0.868 66 E CB -0.253 29.477 29.700 0.051 0.000 0.885 66 E HN 0.379 nan 8.360 nan 0.000 0.505 67 D N 0.116 120.581 120.400 0.109 0.000 2.349 67 D HA 0.041 4.690 4.640 0.015 0.000 0.215 67 D C 0.402 176.768 176.300 0.109 0.000 1.016 67 D CA 0.343 54.405 54.000 0.104 0.000 0.870 67 D CB 0.852 41.722 40.800 0.118 0.000 0.917 67 D HN 0.077 nan 8.370 nan 0.000 0.524 68 I N 0.877 121.510 120.570 0.104 0.000 2.509 68 I HA 0.141 4.319 4.170 0.015 0.000 0.293 68 I C 0.753 176.884 176.117 0.023 0.000 1.020 68 I CA -0.654 60.681 61.300 0.058 0.000 1.088 68 I CB 1.810 39.828 38.000 0.031 0.000 1.267 68 I HN -0.318 nan 8.210 nan 0.000 0.430 69 S N 3.471 119.175 115.700 0.006 0.000 2.580 69 S HA -0.029 4.449 4.470 0.015 0.000 0.261 69 S C 0.986 175.575 174.600 -0.018 0.000 1.366 69 S CA -0.160 58.038 58.200 -0.003 0.000 0.996 69 S CB 0.773 63.968 63.200 -0.007 0.000 0.902 69 S HN 0.690 nan 8.310 nan 0.000 0.566 70 D N 0.019 120.409 120.400 -0.017 0.000 2.423 70 D HA 0.006 4.655 4.640 0.015 0.000 0.208 70 D C -0.081 176.198 176.300 -0.036 0.000 1.068 70 D CA 0.129 54.113 54.000 -0.026 0.000 0.860 70 D CB 0.277 41.068 40.800 -0.015 0.000 0.992 70 D HN 0.542 nan 8.370 nan 0.000 0.504 71 K N 2.688 123.073 120.400 -0.025 0.000 2.339 71 K HA 0.277 4.606 4.320 0.015 0.000 0.286 71 K C -2.458 174.115 176.600 -0.046 0.000 1.050 71 K CA -1.414 54.863 56.287 -0.018 0.000 0.956 71 K CB 0.745 33.249 32.500 0.007 0.000 0.990 71 K HN -0.082 nan 8.250 nan 0.000 0.475 72 P HA 0.019 nan 4.420 nan 0.000 0.267 72 P C 0.093 177.388 177.300 -0.008 0.000 1.205 72 P CA -0.183 62.809 63.100 -0.179 0.000 0.765 72 P CB 0.580 32.127 31.700 -0.255 0.000 0.828 73 L N 5.297 126.500 121.223 -0.032 0.000 2.529 73 L HA 0.036 4.385 4.340 0.015 0.000 0.287 73 L C -1.379 175.686 176.870 0.326 0.000 1.241 73 L CA -1.207 53.711 54.840 0.129 0.000 0.857 73 L CB -0.523 41.594 42.059 0.097 0.000 1.113 73 L HN 0.296 nan 8.230 nan 0.000 0.504 74 P HA 0.192 nan 4.420 nan 0.000 0.271 74 P C -1.101 176.292 177.300 0.156 0.000 1.216 74 P CA -0.135 63.069 63.100 0.173 0.000 0.776 74 P CB 0.921 32.680 31.700 0.098 0.000 0.881 75 L N 0.268 121.537 121.223 0.076 0.000 2.376 75 L HA 0.567 4.915 4.340 0.015 0.000 0.258 75 L C -0.542 176.335 176.870 0.011 0.000 1.013 75 L CA -1.666 53.164 54.840 -0.018 0.000 0.822 75 L CB 1.181 43.092 42.059 -0.246 0.000 1.388 75 L HN 0.068 nan 8.230 nan 0.000 0.413 76 L N 2.051 123.311 121.223 0.061 0.000 2.559 76 L HA 0.087 4.436 4.340 0.015 0.000 0.282 76 L C 1.077 178.016 176.870 0.114 0.000 1.232 76 L CA 0.281 55.199 54.840 0.129 0.000 0.885 76 L CB 0.462 42.650 42.059 0.215 0.000 1.131 76 L HN 0.884 nan 8.230 nan 0.000 0.498 77 S N 2.184 117.883 115.700 -0.002 0.000 2.558 77 S HA 0.329 4.807 4.470 0.015 0.000 0.293 77 S C 1.050 175.497 174.600 -0.254 0.000 1.292 77 S CA -0.087 58.059 58.200 -0.091 0.000 1.063 77 S CB 0.842 63.996 63.200 -0.078 0.000 0.831 77 S HN 1.275 nan 8.310 nan 0.000 0.499 78 S N 1.002 116.532 115.700 -0.283 0.000 2.372 78 S HA -0.125 4.353 4.470 0.015 0.000 0.257 78 S C 0.118 174.356 174.600 -0.604 0.000 1.282 78 S CA 0.727 58.656 58.200 -0.453 0.000 1.305 78 S CB -2.663 nan 63.200 nan 0.000 1.614 78 S HN 0.849 nan 8.310 nan 0.000 0.631 79 F N 2.160 122.014 119.950 -0.160 0.000 2.458 79 F HA 0.604 5.140 4.527 0.015 0.000 0.336 79 F C 0.418 176.043 175.800 -0.292 0.000 1.114 79 F CA -0.386 57.476 58.000 -0.229 0.000 0.987 79 F CB 1.569 40.399 39.000 -0.283 0.000 1.130 79 F HN 0.429 nan 8.300 nan 0.000 0.458 80 E N 1.490 121.634 120.200 -0.094 0.000 2.359 80 E HA 0.462 4.821 4.350 0.015 0.000 0.266 80 E C -1.676 174.787 176.600 -0.229 0.000 0.920 80 E CA -1.045 55.252 56.400 -0.172 0.000 0.788 80 E CB 1.696 31.374 29.700 -0.038 0.000 1.279 80 E HN 0.551 nan 8.360 nan 0.000 0.438 81 W N 0.582 121.909 121.300 0.044 0.000 2.253 81 W HA 0.489 5.158 4.660 0.014 0.000 0.348 81 W C -0.048 176.490 176.519 0.032 0.000 1.229 81 W CA -0.242 57.121 57.345 0.029 0.000 1.335 81 W CB 1.294 30.763 29.460 0.015 0.000 1.165 81 W HN 0.753 nan 8.180 nan 0.000 0.631 82 C N -1.108 118.398 119.300 0.344 0.000 3.239 82 C HA 0.716 5.184 4.460 0.015 0.000 0.329 82 C C -0.691 174.407 174.990 0.179 0.000 1.252 82 C CA -1.173 57.966 59.018 0.202 0.000 1.323 82 C CB 1.045 28.872 27.740 0.145 0.000 1.663 82 C HN 0.510 nan 8.230 nan 0.000 0.487 83 S N 1.455 117.235 115.700 0.134 0.000 2.438 83 S HA 0.654 5.133 4.470 0.015 0.000 0.316 83 S C -0.437 174.250 174.600 0.144 0.000 1.084 83 S CA -0.247 58.032 58.200 0.131 0.000 1.107 83 S CB 0.426 63.681 63.200 0.091 0.000 0.981 83 S HN 0.593 nan 8.310 nan 0.000 0.466 84 I N 3.171 123.857 120.570 0.193 0.000 2.325 84 I HA 0.243 4.422 4.170 0.015 0.000 0.291 84 I C 0.081 176.312 176.117 0.191 0.000 1.019 84 I CA -0.225 61.171 61.300 0.161 0.000 1.302 84 I CB 0.870 38.968 38.000 0.163 0.000 1.401 84 I HN 0.473 nan 8.210 nan 0.000 0.485 85 D N 5.566 126.047 120.400 0.136 0.000 2.414 85 D HA 0.251 4.900 4.640 0.015 0.000 0.232 85 D C 0.778 177.119 176.300 0.068 0.000 1.070 85 D CA -0.514 53.600 54.000 0.190 0.000 0.839 85 D CB 1.483 42.401 40.800 0.196 0.000 1.079 85 D HN 0.262 nan 8.370 nan 0.000 0.521 86 V N 3.428 123.311 119.914 -0.052 0.000 2.546 86 V HA -0.206 3.923 4.120 0.015 0.000 0.254 86 V C 1.460 177.539 176.094 -0.025 0.000 1.076 86 V CA 1.663 63.874 62.300 -0.148 0.000 1.087 86 V CB -0.416 31.181 31.823 -0.377 0.000 0.674 86 V HN 0.667 nan 8.190 nan 0.000 0.470 87 D N -0.059 120.378 120.400 0.063 0.000 2.350 87 D HA -0.053 4.595 4.640 0.015 0.000 0.216 87 D C 0.948 177.293 176.300 0.075 0.000 0.968 87 D CA 0.456 54.514 54.000 0.097 0.000 0.894 87 D CB -0.181 40.715 40.800 0.161 0.000 0.909 87 D HN 0.421 nan 8.370 nan 0.000 0.520 88 N N 1.270 120.005 118.700 0.058 0.000 2.422 88 N HA 0.010 4.759 4.740 0.015 0.000 0.266 88 N C 0.794 176.318 175.510 0.024 0.000 1.007 88 N CA -0.222 52.852 53.050 0.040 0.000 0.941 88 N CB 1.942 40.450 38.487 0.035 0.000 1.115 88 N HN -0.269 nan 8.380 nan 0.000 0.492 89 K N 3.916 124.336 120.400 0.033 0.000 1.970 89 K HA -0.143 4.186 4.320 0.015 0.000 0.225 89 K C 1.301 177.892 176.600 -0.016 0.000 1.045 89 K CA 1.933 58.243 56.287 0.039 0.000 1.002 89 K CB -0.042 32.486 32.500 0.047 0.000 0.743 89 K HN 0.539 nan 8.250 nan 0.000 0.445 90 K N 0.224 120.608 120.400 -0.028 0.000 2.059 90 K HA -0.278 4.051 4.320 0.015 0.000 0.212 90 K C 2.455 178.981 176.600 -0.123 0.000 1.050 90 K CA 2.121 58.366 56.287 -0.070 0.000 0.927 90 K CB -0.226 32.251 32.500 -0.039 0.000 0.714 90 K HN 0.376 nan 8.250 nan 0.000 0.447 91 Q N 0.507 120.256 119.800 -0.085 0.000 2.224 91 Q HA -0.128 4.221 4.340 0.015 0.000 0.203 91 Q C 2.009 177.911 176.000 -0.163 0.000 0.970 91 Q CA 0.827 56.576 55.803 -0.090 0.000 0.865 91 Q CB 0.121 28.841 28.738 -0.030 0.000 0.922 91 Q HN 0.208 nan 8.270 nan 0.000 0.445 92 L N 0.320 121.433 121.223 -0.185 0.000 2.249 92 L HA -0.013 4.335 4.340 0.015 0.000 0.207 92 L C 2.023 178.522 176.870 -0.619 0.000 1.090 92 L CA 1.455 56.133 54.840 -0.270 0.000 0.802 92 L CB -0.193 41.818 42.059 -0.079 0.000 0.947 92 L HN 0.169 nan 8.230 nan 0.000 0.453 93 E N -0.443 119.316 120.200 -0.736 0.000 2.077 93 E HA -0.252 4.107 4.350 0.015 0.000 0.193 93 E C 1.466 177.503 176.600 -0.939 0.000 0.989 93 E CA 1.465 57.037 56.400 -1.380 0.000 0.800 93 E CB 0.039 29.372 29.700 -0.611 0.000 0.746 93 E HN 0.527 nan 8.360 nan 0.000 0.452 94 D N 0.205 120.306 120.400 -0.499 0.000 2.126 94 D HA -0.187 4.461 4.640 0.015 0.000 0.190 94 D C 2.071 178.158 176.300 -0.355 0.000 1.001 94 D CA 1.350 55.161 54.000 -0.315 0.000 0.841 94 D CB -0.466 40.219 40.800 -0.192 0.000 0.949 94 D HN 0.128 nan 8.370 nan 0.000 0.446 95 V N 1.459 121.085 119.914 -0.481 0.000 2.237 95 V HA -0.239 3.890 4.120 0.015 0.000 0.245 95 V C 2.176 177.966 176.094 -0.506 0.000 1.046 95 V CA 1.846 63.769 62.300 -0.629 0.000 1.007 95 V CB -0.867 30.357 31.823 -0.999 0.000 0.638 95 V HN 0.221 nan 8.190 nan 0.000 0.445 96 F N -0.677 119.069 119.950 -0.339 0.000 2.805 96 F HA 0.209 4.745 4.527 0.015 0.000 0.301 96 F C 1.458 177.272 175.800 0.023 0.000 1.196 96 F CA 0.195 58.156 58.000 -0.065 0.000 1.439 96 F CB -1.337 37.784 39.000 0.201 0.000 1.117 96 F HN -0.048 nan 8.300 nan 0.000 0.581 97 V N 0.149 120.060 119.914 -0.004 0.000 2.627 97 V HA -0.057 4.072 4.120 0.015 0.000 0.239 97 V C 2.296 178.419 176.094 0.049 0.000 1.077 97 V CA 0.856 63.195 62.300 0.065 0.000 1.103 97 V CB -0.364 31.449 31.823 -0.016 0.000 0.802 97 V HN 0.418 nan 8.190 nan 0.000 0.482 98 L N 0.286 121.500 121.223 -0.016 0.000 2.010 98 L HA -0.234 4.115 4.340 0.015 0.000 0.219 98 L C 2.253 179.156 176.870 0.056 0.000 1.077 98 L CA 2.270 57.123 54.840 0.021 0.000 0.773 98 L CB -0.689 41.366 42.059 -0.006 0.000 0.892 98 L HN 0.148 nan 8.230 nan 0.000 0.436 99 L N -0.407 120.835 121.223 0.032 0.000 1.976 99 L HA -0.219 4.130 4.340 0.015 0.000 0.209 99 L C 2.467 179.471 176.870 0.224 0.000 1.071 99 L CA 2.019 56.928 54.840 0.115 0.000 0.746 99 L CB -1.732 40.269 42.059 -0.097 0.000 0.890 99 L HN 0.397 nan 8.230 nan 0.000 0.432 100 N N 0.343 119.200 118.700 0.263 0.000 2.242 100 N HA -0.223 4.526 4.740 0.015 0.000 0.191 100 N C 1.527 177.153 175.510 0.193 0.000 1.005 100 N CA 1.270 54.490 53.050 0.284 0.000 0.877 100 N CB -0.072 38.579 38.487 0.273 0.000 0.983 100 N HN 0.479 nan 8.380 nan 0.000 0.439 101 E N -1.324 118.955 120.200 0.131 0.000 2.476 101 E HA 0.189 4.548 4.350 0.015 0.000 0.199 101 E C 0.378 176.988 176.600 0.017 0.000 1.021 101 E CA -0.017 56.419 56.400 0.060 0.000 0.907 101 E CB 0.343 30.061 29.700 0.030 0.000 0.974 101 E HN 0.399 nan 8.360 nan 0.000 0.489 102 N N -0.631 118.107 118.700 0.065 0.000 2.145 102 N HA 0.012 4.760 4.740 0.015 0.000 0.219 102 N C 0.807 176.359 175.510 0.070 0.000 1.266 102 N CA 0.035 53.095 53.050 0.017 0.000 0.902 102 N CB 0.444 38.917 38.487 -0.023 0.000 1.078 102 N HN 0.061 nan 8.380 nan 0.000 0.513 103 Y N 2.262 122.555 120.300 -0.011 0.000 2.293 103 Y HA 0.018 4.576 4.550 0.014 0.000 0.291 103 Y C 0.986 176.866 175.900 -0.034 0.000 1.137 103 Y CA 0.721 58.786 58.100 -0.059 0.000 1.202 103 Y CB 0.255 38.595 38.460 -0.201 0.000 0.990 103 Y HN -0.275 nan 8.280 nan 0.000 0.537 104 V N 1.942 121.914 119.914 0.097 0.000 2.530 104 V HA 0.006 4.134 4.120 0.015 0.000 0.282 104 V C 0.992 177.042 176.094 -0.073 0.000 1.048 104 V CA -0.652 61.634 62.300 -0.024 0.000 0.997 104 V CB 1.282 32.961 31.823 -0.239 0.000 0.987 104 V HN 0.224 nan 8.190 nan 0.000 0.477 105 E N 2.235 122.400 120.200 -0.059 0.000 2.007 105 E HA -0.116 4.243 4.350 0.015 0.000 0.194 105 E C 0.723 177.282 176.600 -0.068 0.000 0.999 105 E CA 0.778 57.147 56.400 -0.052 0.000 0.811 105 E CB -0.173 29.517 29.700 -0.017 0.000 0.762 105 E HN 0.837 nan 8.360 nan 0.000 0.450 106 D N 0.288 120.639 120.400 -0.083 0.000 2.399 106 D HA -0.019 4.630 4.640 0.015 0.000 0.241 106 D C 0.997 177.220 176.300 -0.128 0.000 1.133 106 D CA 0.177 54.121 54.000 -0.094 0.000 0.890 106 D CB 0.876 41.620 40.800 -0.093 0.000 1.201 106 D HN -0.111 nan 8.370 nan 0.000 0.432 107 R N 1.208 121.648 120.500 -0.099 0.000 2.127 107 R HA 0.014 4.362 4.340 0.015 0.000 0.217 107 R C -0.031 176.201 176.300 -0.113 0.000 1.074 107 R CA 0.760 56.801 56.100 -0.099 0.000 0.991 107 R CB 0.375 30.635 30.300 -0.067 0.000 0.895 107 R HN 0.461 nan 8.270 nan 0.000 0.450 108 D N -0.168 120.169 120.400 -0.106 0.000 2.755 108 D HA 0.125 4.774 4.640 0.015 0.000 0.257 108 D C 0.386 176.615 176.300 -0.119 0.000 1.291 108 D CA 0.028 53.969 54.000 -0.099 0.000 0.836 108 D CB 1.220 41.980 40.800 -0.066 0.000 1.059 108 D HN 0.187 nan 8.370 nan 0.000 0.486 109 A N 0.498 123.201 122.820 -0.195 0.000 2.178 109 A HA 0.224 4.553 4.320 0.015 0.000 0.218 109 A C 2.024 179.537 177.584 -0.118 0.000 1.157 109 A CA 1.292 53.202 52.037 -0.212 0.000 0.689 109 A CB -0.346 18.364 19.000 -0.483 0.000 0.787 109 A HN 0.424 nan 8.150 nan 0.000 0.465 110 G N -2.272 106.452 108.800 -0.127 0.000 2.176 110 G HA2 -0.237 3.732 3.960 0.015 0.000 0.253 110 G HA3 -0.237 3.732 3.960 0.015 0.000 0.253 110 G C 0.101 175.046 174.900 0.076 0.000 0.979 110 G CA 0.468 45.550 45.100 -0.029 0.000 0.641 110 G HN 1.599 nan 8.290 nan 0.000 0.530 111 F N -0.709 119.188 119.950 -0.089 0.000 2.591 111 F HA 0.884 5.420 4.527 0.014 0.000 0.309 111 F C -0.495 175.215 175.800 -0.150 0.000 1.098 111 F CA -1.822 56.131 58.000 -0.079 0.000 0.937 111 F CB 1.333 40.331 39.000 -0.004 0.000 1.250 111 F HN 0.047 nan 8.300 nan 0.000 0.447 112 R N 2.859 123.334 120.500 -0.042 0.000 2.621 112 R HA 0.395 4.744 4.340 0.015 0.000 0.292 112 R C -1.530 174.800 176.300 0.049 0.000 0.969 112 R CA -0.959 55.103 56.100 -0.062 0.000 0.887 112 R CB 2.292 32.596 30.300 0.006 0.000 1.180 112 R HN 0.698 nan 8.270 nan 0.000 0.450 113 F N 1.794 121.712 119.950 -0.053 0.000 2.629 113 F HA -0.084 4.452 4.527 0.016 0.000 0.377 113 F C 1.333 177.146 175.800 0.022 0.000 1.101 113 F CA 1.098 59.131 58.000 0.055 0.000 1.301 113 F CB 0.297 39.294 39.000 -0.005 0.000 1.062 113 F HN 0.396 nan 8.300 nan 0.000 0.583 114 N N 4.354 123.101 118.700 0.078 0.000 2.904 114 N HA 0.143 4.891 4.740 0.015 0.000 0.257 114 N C -1.401 174.003 175.510 -0.177 0.000 1.363 114 N CA -0.450 52.597 53.050 -0.006 0.000 0.856 114 N CB 0.207 38.690 38.487 -0.007 0.000 1.166 114 N HN 0.476 nan 8.380 nan 0.000 0.499 115 Y N 1.351 121.605 120.300 -0.078 0.000 2.496 115 Y HA 0.020 4.579 4.550 0.015 0.000 0.334 115 Y C 1.532 177.265 175.900 -0.279 0.000 1.080 115 Y CA -0.116 57.816 58.100 -0.279 0.000 1.355 115 Y CB 0.637 39.018 38.460 -0.132 0.000 1.193 115 Y HN 0.268 nan 8.280 nan 0.000 0.523 116 T N -0.449 113.992 114.554 -0.187 0.000 2.881 116 T HA 0.228 4.587 4.350 0.015 0.000 0.278 116 T C 1.077 175.552 174.700 -0.374 0.000 0.982 116 T CA -0.951 60.946 62.100 -0.340 0.000 0.989 116 T CB 1.365 70.138 68.868 -0.158 0.000 1.058 116 T HN 0.717 nan 8.240 nan 0.000 0.529 117 K N 0.655 120.731 120.400 -0.540 0.000 2.057 117 K HA -0.170 4.159 4.320 0.015 0.000 0.207 117 K C 1.749 178.382 176.600 0.055 0.000 1.049 117 K CA 1.549 57.769 56.287 -0.113 0.000 0.931 117 K CB -0.410 32.114 32.500 0.039 0.000 0.714 117 K HN 0.585 nan 8.250 nan 0.000 0.440 118 E N 0.657 120.866 120.200 0.014 0.000 2.118 118 E HA -0.165 4.194 4.350 0.015 0.000 0.195 118 E C 1.674 178.339 176.600 0.109 0.000 0.992 118 E CA 1.361 57.796 56.400 0.057 0.000 0.804 118 E CB -0.328 29.388 29.700 0.027 0.000 0.741 118 E HN 0.381 nan 8.360 nan 0.000 0.458 119 F N -0.306 119.612 119.950 -0.054 0.000 2.075 119 F HA -0.139 4.397 4.527 0.015 0.000 0.297 119 F C 1.727 177.512 175.800 -0.025 0.000 1.113 119 F CA 1.459 59.422 58.000 -0.062 0.000 1.218 119 F CB -0.262 38.605 39.000 -0.222 0.000 0.984 119 F HN -0.012 nan 8.300 nan 0.000 0.472 120 F N 0.162 120.201 119.950 0.150 0.000 2.293 120 F HA -0.161 4.375 4.527 0.015 0.000 0.300 120 F C 2.248 177.974 175.800 -0.123 0.000 1.086 120 F CA 1.057 59.018 58.000 -0.065 0.000 1.375 120 F CB -0.660 38.284 39.000 -0.095 0.000 1.045 120 F HN 0.056 nan 8.300 nan 0.000 0.516 121 N N -0.341 118.433 118.700 0.123 0.000 2.166 121 N HA -0.259 4.489 4.740 0.015 0.000 0.186 121 N C 1.547 177.108 175.510 0.084 0.000 1.019 121 N CA 1.410 54.496 53.050 0.060 0.000 0.856 121 N CB -0.409 38.131 38.487 0.087 0.000 0.993 121 N HN 0.407 nan 8.380 nan 0.000 0.426 122 W N 0.456 121.680 121.300 -0.127 0.000 2.443 122 W HA 0.231 4.900 4.660 0.015 0.000 0.296 122 W C 2.084 178.517 176.519 -0.143 0.000 1.202 122 W CA 1.806 59.041 57.345 -0.184 0.000 1.312 122 W CB -0.521 28.755 29.460 -0.307 0.000 1.120 122 W HN 0.094 nan 8.180 nan 0.000 0.536 123 A N -0.342 122.252 122.820 -0.376 0.000 1.956 123 A HA 0.086 4.415 4.320 0.015 0.000 0.212 123 A C 1.970 179.462 177.584 -0.153 0.000 1.188 123 A CA 1.037 52.764 52.037 -0.516 0.000 0.675 123 A CB -0.690 18.038 19.000 -0.453 0.000 0.845 123 A HN 0.286 nan 8.150 nan 0.000 0.455 124 L N -0.723 120.462 121.223 -0.062 0.000 2.179 124 L HA 0.028 4.377 4.340 0.015 0.000 0.208 124 L C 1.342 178.087 176.870 -0.209 0.000 1.096 124 L CA 0.704 55.517 54.840 -0.044 0.000 0.779 124 L CB -0.221 41.657 42.059 -0.302 0.000 0.922 124 L HN 0.118 nan 8.230 nan 0.000 0.443 125 K N 1.223 121.408 120.400 -0.357 0.000 3.165 125 K HA 0.079 4.408 4.320 0.015 0.000 0.270 125 K C 0.359 176.746 176.600 -0.354 0.000 1.111 125 K CA -0.056 55.867 56.287 -0.607 0.000 1.216 125 K CB -0.050 32.228 32.500 -0.370 0.000 1.229 125 K HN 0.023 nan 8.250 nan 0.000 0.435 126 S N 2.240 117.854 115.700 -0.143 0.000 2.531 126 S HA 0.157 4.636 4.470 0.015 0.000 0.279 126 S C -2.413 172.242 174.600 0.090 0.000 1.305 126 S CA -1.265 56.895 58.200 -0.067 0.000 1.058 126 S CB 0.458 63.696 63.200 0.063 0.000 0.899 126 S HN 0.073 nan 8.310 nan 0.000 0.493 127 P HA 0.143 nan 4.420 nan 0.000 0.261 127 P C 0.525 177.903 177.300 0.130 0.000 1.173 127 P CA 1.137 64.287 63.100 0.082 0.000 0.760 127 P CB 0.137 31.861 31.700 0.040 0.000 0.783 128 G N 2.226 111.060 108.800 0.057 0.000 2.248 128 G HA2 -0.140 3.829 3.960 0.015 0.000 0.263 128 G HA3 -0.140 3.829 3.960 0.015 0.000 0.263 128 G C -0.293 174.616 174.900 0.015 0.000 1.082 128 G CA -0.514 44.568 45.100 -0.030 0.000 0.863 128 G HN 0.585 nan 8.290 nan 0.000 0.495 129 W N -0.251 121.016 121.300 -0.056 0.000 2.438 129 W HA 0.839 5.508 4.660 0.015 0.000 0.324 129 W C -0.291 176.092 176.519 -0.227 0.000 1.119 129 W CA -1.910 55.398 57.345 -0.062 0.000 1.221 129 W CB 1.132 30.619 29.460 0.046 0.000 1.253 129 W HN 0.119 nan 8.180 nan 0.000 0.555 130 K N 3.180 123.402 120.400 -0.297 0.000 2.274 130 K HA 0.176 4.505 4.320 0.015 0.000 0.262 130 K C 1.193 177.683 176.600 -0.183 0.000 0.961 130 K CA -0.516 55.434 56.287 -0.561 0.000 0.833 130 K CB 1.565 33.323 32.500 -1.238 0.000 1.102 130 K HN 0.529 nan 8.250 nan 0.000 0.436 131 K N 1.478 121.883 120.400 0.010 0.000 2.211 131 K HA -0.158 4.171 4.320 0.015 0.000 0.204 131 K C 0.197 176.836 176.600 0.065 0.000 1.047 131 K CA 1.852 58.279 56.287 0.232 0.000 0.935 131 K CB 0.004 32.648 32.500 0.239 0.000 0.728 131 K HN 0.474 nan 8.250 nan 0.000 0.452 132 D N -0.396 119.940 120.400 -0.108 0.000 2.392 132 D HA -0.103 4.546 4.640 0.015 0.000 0.228 132 D C 0.433 176.776 176.300 0.070 0.000 1.003 132 D CA 0.680 54.628 54.000 -0.087 0.000 0.917 132 D CB 0.011 40.697 40.800 -0.189 0.000 0.890 132 D HN 0.419 nan 8.370 nan 0.000 0.532 133 W N -0.234 120.964 121.300 -0.170 0.000 3.103 133 W HA 0.139 4.808 4.660 0.014 0.000 0.325 133 W C 0.302 176.641 176.519 -0.300 0.000 1.170 133 W CA -0.209 56.986 57.345 -0.250 0.000 1.712 133 W CB -0.269 29.039 29.460 -0.254 0.000 1.068 133 W HN 0.040 nan 8.180 nan 0.000 0.592 134 H N 1.099 120.275 119.070 0.176 0.000 2.820 134 H HA 0.212 4.777 4.556 0.015 0.000 0.248 134 H C -0.093 175.211 175.328 -0.039 0.000 1.714 134 H CA -0.428 55.647 56.048 0.044 0.000 1.334 134 H CB -0.383 29.493 29.762 0.190 0.000 1.693 134 H HN -0.204 nan 8.280 nan 0.000 0.548 135 I N 1.459 121.956 120.570 -0.122 0.000 2.588 135 I HA 0.225 4.404 4.170 0.015 0.000 0.283 135 I C 1.276 177.382 176.117 -0.018 0.000 1.119 135 I CA 0.521 61.784 61.300 -0.062 0.000 1.419 135 I CB 1.183 39.114 38.000 -0.115 0.000 1.394 135 I HN 0.493 nan 8.210 nan 0.000 0.562 136 G N 4.661 113.579 108.800 0.197 0.000 2.658 136 G HA2 0.748 4.717 3.960 0.015 0.000 0.292 136 G HA3 0.748 4.717 3.960 0.015 0.000 0.292 136 G C -1.713 173.342 174.900 0.258 0.000 1.320 136 G CA -0.531 44.719 45.100 0.249 0.000 0.933 136 G HN 0.371 nan 8.290 nan 0.000 0.476 137 V N 0.294 120.280 119.914 0.120 0.000 2.638 137 V HA 0.641 4.769 4.120 0.015 0.000 0.306 137 V C -0.306 175.793 176.094 0.008 0.000 1.052 137 V CA -0.831 61.446 62.300 -0.038 0.000 0.885 137 V CB 1.875 33.550 31.823 -0.247 0.000 0.999 137 V HN 0.788 nan 8.190 nan 0.000 0.424 138 R N 2.166 122.682 120.500 0.027 0.000 2.686 138 R HA 0.667 5.016 4.340 0.015 0.000 0.286 138 R C -1.203 175.157 176.300 0.099 0.000 0.969 138 R CA -0.908 55.228 56.100 0.060 0.000 0.898 138 R CB 2.551 32.872 30.300 0.036 0.000 1.183 138 R HN 0.518 nan 8.270 nan 0.000 0.456 139 V N 4.273 124.234 119.914 0.078 0.000 2.458 139 V HA -0.083 4.046 4.120 0.015 0.000 0.287 139 V C 1.512 177.557 176.094 -0.082 0.000 1.009 139 V CA 0.526 62.804 62.300 -0.036 0.000 1.091 139 V CB 0.457 32.236 31.823 -0.073 0.000 0.960 139 V HN 0.753 nan 8.190 nan 0.000 0.476 140 K N 3.394 123.712 120.400 -0.136 0.000 2.000 140 K HA -0.246 4.083 4.320 0.015 0.000 0.218 140 K C 1.986 178.539 176.600 -0.079 0.000 1.053 140 K CA 2.215 58.442 56.287 -0.100 0.000 0.946 140 K CB -0.034 32.392 32.500 -0.124 0.000 0.723 140 K HN 0.767 nan 8.250 nan 0.000 0.446 141 E N -0.238 119.905 120.200 -0.096 0.000 2.338 141 E HA -0.136 4.223 4.350 0.015 0.000 0.197 141 E C 1.569 178.135 176.600 -0.057 0.000 1.007 141 E CA 1.484 57.841 56.400 -0.072 0.000 0.849 141 E CB 0.240 29.892 29.700 -0.079 0.000 0.774 141 E HN 0.489 nan 8.360 nan 0.000 0.506 142 T N -3.795 110.722 114.554 -0.060 0.000 2.999 142 T HA 0.037 4.396 4.350 0.015 0.000 0.247 142 T C 0.870 175.551 174.700 -0.033 0.000 1.012 142 T CA 0.066 62.138 62.100 -0.046 0.000 1.048 142 T CB 0.594 69.431 68.868 -0.052 0.000 1.020 142 T HN -0.031 nan 8.240 nan 0.000 0.478 143 Q N -0.281 119.501 119.800 -0.030 0.000 2.360 143 Q HA -0.128 4.221 4.340 0.015 0.000 0.192 143 Q C -0.003 175.991 176.000 -0.011 0.000 0.615 143 Q CA 0.950 56.744 55.803 -0.015 0.000 1.355 143 Q CB -1.917 26.813 28.738 -0.012 0.000 1.324 143 Q HN 0.728 nan 8.270 nan 0.000 0.885 144 K N 1.520 121.909 120.400 -0.019 0.000 2.382 144 K HA 0.187 4.516 4.320 0.015 0.000 0.286 144 K C 0.055 176.654 176.600 -0.001 0.000 1.062 144 K CA -0.183 56.093 56.287 -0.018 0.000 1.000 144 K CB 0.121 32.598 32.500 -0.039 0.000 0.954 144 K HN 0.073 nan 8.250 nan 0.000 0.470 145 L N 6.260 127.488 121.223 0.008 0.000 2.462 145 L HA -0.023 4.326 4.340 0.015 0.000 0.272 145 L C 0.562 177.465 176.870 0.055 0.000 1.166 145 L CA 0.526 55.384 54.840 0.030 0.000 0.880 145 L CB 1.156 43.223 42.059 0.014 0.000 1.142 145 L HN 0.599 nan 8.230 nan 0.000 0.473 146 V N 1.922 121.866 119.914 0.051 0.000 3.502 146 V HA 0.769 4.898 4.120 0.015 0.000 0.288 146 V C 0.419 176.549 176.094 0.060 0.000 1.461 146 V CA 0.421 62.758 62.300 0.062 0.000 1.029 146 V CB -0.478 31.338 31.823 -0.013 0.000 0.843 146 V HN 0.877 nan 8.190 nan 0.000 0.438 147 A N -0.008 122.846 122.820 0.057 0.000 2.606 147 A HA 0.879 5.208 4.320 0.015 0.000 0.293 147 A C -1.768 175.942 177.584 0.210 0.000 1.082 147 A CA -0.537 51.547 52.037 0.078 0.000 0.685 147 A CB 2.466 21.444 19.000 -0.036 0.000 1.284 147 A HN 0.748 nan 8.150 nan 0.000 0.408 148 F N 0.411 120.381 119.950 0.033 0.000 2.654 148 F HA 0.703 5.239 4.527 0.015 0.000 0.314 148 F C -1.820 174.029 175.800 0.083 0.000 1.116 148 F CA -0.521 57.509 58.000 0.051 0.000 1.017 148 F CB 1.531 40.536 39.000 0.009 0.000 1.285 148 F HN 0.706 nan 8.300 nan 0.000 0.448 149 I N 4.050 124.207 120.570 -0.689 0.000 2.656 149 I HA 0.671 4.850 4.170 0.015 0.000 0.292 149 I C -1.532 174.154 176.117 -0.720 0.000 1.144 149 I CA 0.021 61.030 61.300 -0.484 0.000 1.038 149 I CB 2.159 40.032 38.000 -0.212 0.000 1.244 149 I HN 0.534 nan 8.210 nan 0.000 0.420 150 S N 5.275 120.812 115.700 -0.271 0.000 2.607 150 S HA 0.977 5.455 4.470 0.015 0.000 0.303 150 S C -1.089 173.542 174.600 0.052 0.000 1.086 150 S CA -0.010 58.202 58.200 0.021 0.000 0.995 150 S CB 1.552 65.050 63.200 0.496 0.000 1.084 150 S HN 1.091 nan 8.310 nan 0.000 0.507 151 A N 3.393 126.249 122.820 0.060 0.000 2.459 151 A HA 0.668 4.997 4.320 0.015 0.000 0.296 151 A C -0.843 176.800 177.584 0.099 0.000 1.039 151 A CA -0.745 51.278 52.037 -0.024 0.000 0.698 151 A CB 1.060 19.884 19.000 -0.293 0.000 1.261 151 A HN 1.023 nan 8.150 nan 0.000 0.405 152 I N 0.645 121.283 120.570 0.113 0.000 2.465 152 I HA 0.698 4.876 4.170 0.015 0.000 0.291 152 I C -2.947 173.236 176.117 0.109 0.000 1.014 152 I CA -2.786 58.628 61.300 0.190 0.000 1.093 152 I CB 1.766 39.882 38.000 0.194 0.000 1.267 152 I HN 0.308 nan 8.210 nan 0.000 0.431 153 P HA 0.352 nan 4.420 nan 0.000 0.274 153 P C -0.446 176.903 177.300 0.083 0.000 1.231 153 P CA 0.073 63.242 63.100 0.114 0.000 0.790 153 P CB 1.845 33.710 31.700 0.275 0.000 0.951 154 V N -1.618 118.325 119.914 0.048 0.000 3.165 154 V HA 0.816 4.945 4.120 0.015 0.000 0.309 154 V C -0.560 175.551 176.094 0.028 0.000 1.267 154 V CA -0.981 61.325 62.300 0.011 0.000 1.067 154 V CB 1.414 33.223 31.823 -0.024 0.000 1.082 154 V HN 0.648 nan 8.190 nan 0.000 0.451 155 T N 0.057 114.614 114.554 0.005 0.000 2.833 155 T HA 0.712 5.071 4.350 0.015 0.000 0.297 155 T C -0.572 174.125 174.700 -0.004 0.000 1.015 155 T CA -0.419 61.693 62.100 0.021 0.000 0.963 155 T CB 0.752 69.646 68.868 0.043 0.000 0.955 155 T HN 0.743 nan 8.240 nan 0.000 0.449 156 L N 2.648 123.858 121.223 -0.021 0.000 2.421 156 L HA 0.704 5.053 4.340 0.015 0.000 0.263 156 L C 0.892 177.727 176.870 -0.058 0.000 1.122 156 L CA -0.811 54.002 54.840 -0.046 0.000 0.804 156 L CB 1.199 43.204 42.059 -0.089 0.000 1.150 156 L HN 0.982 nan 8.230 nan 0.000 0.457 157 G N 1.535 110.309 108.800 -0.043 0.000 3.039 157 G HA2 0.494 4.463 3.960 0.015 0.000 0.329 157 G HA3 0.494 4.463 3.960 0.015 0.000 0.329 157 G C -0.858 174.013 174.900 -0.049 0.000 1.361 157 G CA -0.192 44.886 45.100 -0.036 0.000 1.088 157 G HN 0.286 nan 8.290 nan 0.000 0.501 158 V N 2.322 122.190 119.914 -0.078 0.000 2.318 158 V HA 0.353 4.481 4.120 0.015 0.000 0.271 158 V C 0.939 177.036 176.094 0.004 0.000 1.030 158 V CA -0.983 61.287 62.300 -0.050 0.000 0.844 158 V CB 0.325 32.091 31.823 -0.095 0.000 1.015 158 V HN 0.926 nan 8.190 nan 0.000 0.460 159 R N 3.789 124.288 120.500 -0.002 0.000 3.301 159 R HA -0.266 4.083 4.340 0.015 0.000 0.249 159 R C 1.376 177.671 176.300 -0.009 0.000 0.964 159 R CA 0.653 56.750 56.100 -0.006 0.000 0.653 159 R CB -1.620 28.682 30.300 0.004 0.000 1.043 159 R HN 1.482 nan 8.270 nan 0.000 0.454 160 G N -0.464 108.326 108.800 -0.017 0.000 2.420 160 G HA2 -0.371 3.598 3.960 0.015 0.000 0.221 160 G HA3 -0.371 3.598 3.960 0.015 0.000 0.221 160 G C 0.127 175.024 174.900 -0.005 0.000 1.117 160 G CA 0.317 45.407 45.100 -0.016 0.000 0.657 160 G HN 0.348 nan 8.290 nan 0.000 0.512 161 K N 1.937 122.342 120.400 0.009 0.000 2.395 161 K HA 0.242 4.571 4.320 0.015 0.000 0.283 161 K C 0.577 177.173 176.600 -0.006 0.000 1.068 161 K CA 0.049 56.349 56.287 0.022 0.000 1.039 161 K CB 0.639 33.185 32.500 0.076 0.000 0.924 161 K HN 0.507 nan 8.250 nan 0.000 0.468 162 Q N 3.432 123.232 119.800 -0.000 0.000 2.324 162 Q HA 0.098 4.447 4.340 0.015 0.000 0.257 162 Q C -1.054 174.932 176.000 -0.022 0.000 1.080 162 Q CA -0.305 55.494 55.803 -0.006 0.000 0.907 162 Q CB 0.526 29.275 28.738 0.017 0.000 1.274 162 Q HN 0.308 nan 8.270 nan 0.000 0.434 163 V N 8.037 127.906 119.914 -0.076 0.000 2.284 163 V HA 0.298 4.427 4.120 0.015 0.000 0.274 163 V C -2.106 173.970 176.094 -0.030 0.000 1.023 163 V CA -1.744 60.471 62.300 -0.141 0.000 0.808 163 V CB 1.050 32.635 31.823 -0.398 0.000 1.035 163 V HN 0.800 nan 8.190 nan 0.000 0.445 164 P HA 0.082 nan 4.420 nan 0.000 0.262 164 P C 0.209 177.643 177.300 0.224 0.000 1.455 164 P CA 0.683 63.868 63.100 0.143 0.000 1.217 164 P CB 0.381 32.181 31.700 0.167 0.000 1.625 165 S N 2.678 118.468 115.700 0.151 0.000 2.841 165 S HA 0.735 5.214 4.470 0.015 0.000 0.274 165 S C -0.318 174.318 174.600 0.060 0.000 1.044 165 S CA -0.731 57.568 58.200 0.166 0.000 0.952 165 S CB 1.393 64.686 63.200 0.156 0.000 1.331 165 S HN 0.216 nan 8.310 nan 0.000 0.610 166 V N 0.043 119.978 119.914 0.035 0.000 3.048 166 V HA 0.517 4.646 4.120 0.015 0.000 0.303 166 V C -1.731 174.373 176.094 0.017 0.000 1.214 166 V CA -0.639 61.636 62.300 -0.042 0.000 0.984 166 V CB 2.094 33.781 31.823 -0.226 0.000 1.054 166 V HN 0.988 nan 8.190 nan 0.000 0.430 167 E N 3.307 123.521 120.200 0.023 0.000 2.214 167 E HA 0.573 4.932 4.350 0.015 0.000 0.274 167 E C -1.385 175.243 176.600 0.048 0.000 0.977 167 E CA -0.653 55.792 56.400 0.075 0.000 0.827 167 E CB 2.555 32.313 29.700 0.098 0.000 1.130 167 E HN 0.463 nan 8.360 nan 0.000 0.394 168 I N 2.756 123.377 120.570 0.084 0.000 2.498 168 I HA 0.329 4.507 4.170 0.015 0.000 0.290 168 I C -0.734 175.418 176.117 0.059 0.000 1.032 168 I CA -0.224 61.100 61.300 0.040 0.000 1.073 168 I CB 1.364 39.346 38.000 -0.030 0.000 1.251 168 I HN 0.387 nan 8.210 nan 0.000 0.426 169 N N 4.334 123.060 118.700 0.043 0.000 2.927 169 N HA 0.396 5.145 4.740 0.015 0.000 0.248 169 N C -0.889 174.685 175.510 0.106 0.000 1.443 169 N CA -0.365 52.633 53.050 -0.087 0.000 0.870 169 N CB 1.728 39.961 38.487 -0.423 0.000 1.444 169 N HN 0.405 nan 8.380 nan 0.000 0.519 170 F N -0.851 119.301 119.950 0.337 0.000 3.080 170 F HA -0.201 4.335 4.527 0.014 0.000 0.292 170 F C 0.532 176.573 175.800 0.403 0.000 0.891 170 F CA -0.024 58.227 58.000 0.420 0.000 1.086 170 F CB -1.317 37.951 39.000 0.448 0.000 1.095 170 F HN 0.336 nan 8.300 nan 0.000 0.633 171 L N 1.334 122.757 121.223 0.334 0.000 2.500 171 L HA 0.268 4.616 4.340 0.015 0.000 0.272 171 L C 0.223 177.221 176.870 0.212 0.000 1.149 171 L CA 0.511 55.471 54.840 0.200 0.000 0.897 171 L CB 0.695 42.797 42.059 0.073 0.000 1.178 171 L HN 0.571 nan 8.230 nan 0.000 0.473 172 C N 5.324 124.762 119.300 0.231 0.000 2.551 172 C HA 0.658 5.126 4.460 0.015 0.000 0.332 172 C C -0.467 174.595 174.990 0.120 0.000 1.139 172 C CA -0.472 58.660 59.018 0.192 0.000 1.328 172 C CB 1.438 29.359 27.740 0.302 0.000 1.903 172 C HN 0.597 nan 8.230 nan 0.000 0.459 173 V N 5.080 125.027 119.914 0.056 0.000 2.656 173 V HA 0.380 4.509 4.120 0.015 0.000 0.307 173 V C -0.004 176.122 176.094 0.054 0.000 1.051 173 V CA -0.579 61.741 62.300 0.034 0.000 0.893 173 V CB 1.554 33.365 31.823 -0.020 0.000 0.999 173 V HN 0.972 nan 8.190 nan 0.000 0.426 174 H N 2.981 122.044 119.070 -0.012 0.000 3.115 174 H HA 0.000 4.565 4.556 0.015 0.000 0.324 174 H C 1.281 176.607 175.328 -0.004 0.000 1.007 174 H CA 1.040 57.089 56.048 0.002 0.000 1.385 174 H CB 0.705 30.471 29.762 0.006 0.000 1.351 174 H HN 0.633 nan 8.280 nan 0.000 0.592 175 K N 2.818 123.031 120.400 -0.311 0.000 2.032 175 K HA -0.279 4.049 4.320 0.015 0.000 0.209 175 K C 2.112 178.719 176.600 0.011 0.000 1.048 175 K CA 1.931 58.129 56.287 -0.149 0.000 0.927 175 K CB -0.027 32.347 32.500 -0.210 0.000 0.712 175 K HN 0.647 nan 8.250 nan 0.000 0.441 176 Q N 0.823 120.733 119.800 0.182 0.000 2.061 176 Q HA -0.106 4.243 4.340 0.015 0.000 0.204 176 Q C 0.729 176.810 176.000 0.135 0.000 0.984 176 Q CA 1.366 57.293 55.803 0.207 0.000 0.846 176 Q CB 0.058 28.980 28.738 0.306 0.000 0.902 176 Q HN 0.369 nan 8.270 nan 0.000 0.421 177 L N -0.689 120.627 121.223 0.154 0.000 2.426 177 L HA 0.589 4.937 4.340 0.015 0.000 0.255 177 L C -0.768 176.117 176.870 0.026 0.000 1.080 177 L CA -0.629 54.255 54.840 0.074 0.000 0.960 177 L CB 0.978 43.082 42.059 0.076 0.000 1.326 177 L HN -0.057 nan 8.230 nan 0.000 0.441 178 R N 0.661 121.169 120.500 0.012 0.000 3.006 178 R HA 0.596 4.945 4.340 0.015 0.000 0.235 178 R C 0.881 177.170 176.300 -0.018 0.000 1.362 178 R CA -0.390 55.702 56.100 -0.014 0.000 1.067 178 R CB 1.658 31.949 30.300 -0.014 0.000 1.396 178 R HN 0.609 nan 8.270 nan 0.000 0.504 179 S N -0.473 115.210 115.700 -0.028 0.000 3.017 179 S HA -0.201 4.277 4.470 0.015 0.000 0.283 179 S C 0.671 175.252 174.600 -0.031 0.000 1.304 179 S CA 1.715 59.899 58.200 -0.027 0.000 1.224 179 S CB -0.802 62.389 63.200 -0.014 0.000 1.480 179 S HN 0.501 nan 8.310 nan 0.000 0.698 180 K N 0.997 121.373 120.400 -0.040 0.000 2.569 180 K HA 0.216 4.545 4.320 0.015 0.000 0.193 180 K C 0.809 177.370 176.600 -0.066 0.000 1.026 180 K CA -0.050 56.212 56.287 -0.042 0.000 1.093 180 K CB -0.009 32.465 32.500 -0.043 0.000 0.849 180 K HN 0.207 nan 8.250 nan 0.000 0.509 181 R N -0.487 119.966 120.500 -0.078 0.000 3.525 181 R HA -0.207 4.142 4.340 0.015 0.000 0.276 181 R C 0.453 176.665 176.300 -0.147 0.000 1.116 181 R CA 0.337 56.373 56.100 -0.108 0.000 0.745 181 R CB -2.151 28.104 30.300 -0.076 0.000 1.185 181 R HN 0.234 nan 8.270 nan 0.000 0.454 182 L N -0.585 120.542 121.223 -0.159 0.000 2.446 182 L HA 0.046 4.395 4.340 0.015 0.000 0.219 182 L C 1.963 178.719 176.870 -0.190 0.000 1.116 182 L CA 1.644 56.370 54.840 -0.189 0.000 0.844 182 L CB 0.090 42.011 42.059 -0.230 0.000 0.970 182 L HN 0.152 nan 8.230 nan 0.000 0.457 183 T N 0.422 114.849 114.554 -0.212 0.000 2.708 183 T HA -0.079 4.280 4.350 0.015 0.000 0.266 183 T C -0.588 173.854 174.700 -0.430 0.000 1.037 183 T CA 1.638 63.585 62.100 -0.255 0.000 1.146 183 T CB -0.823 67.914 68.868 -0.218 0.000 0.865 183 T HN 0.231 nan 8.240 nan 0.000 0.435 184 P HA -0.042 nan 4.420 nan 0.000 0.215 184 P C 1.325 178.436 177.300 -0.315 0.000 1.157 184 P CA 0.858 63.453 63.100 -0.842 0.000 0.874 184 P CB -0.259 31.052 31.700 -0.649 0.000 0.790 185 V N -1.708 118.104 119.914 -0.170 0.000 3.541 185 V HA -0.062 4.066 4.120 0.015 0.000 0.272 185 V C 1.891 178.044 176.094 0.098 0.000 1.215 185 V CA 1.149 63.447 62.300 -0.003 0.000 1.176 185 V CB -1.324 30.507 31.823 0.013 0.000 0.854 185 V HN 0.086 nan 8.190 nan 0.000 0.496 186 L N -1.285 119.917 121.223 -0.035 0.000 2.515 186 L HA 0.238 4.587 4.340 0.015 0.000 0.202 186 L C 2.138 178.937 176.870 -0.119 0.000 1.056 186 L CA 0.574 55.407 54.840 -0.012 0.000 0.847 186 L CB -0.030 42.000 42.059 -0.048 0.000 1.131 186 L HN 0.130 nan 8.230 nan 0.000 0.484 187 I N 0.440 120.901 120.570 -0.183 0.000 2.099 187 I HA -0.338 3.841 4.170 0.015 0.000 0.239 187 I C 2.330 178.336 176.117 -0.185 0.000 1.066 187 I CA 1.642 62.821 61.300 -0.203 0.000 1.324 187 I CB -0.259 37.639 38.000 -0.171 0.000 1.037 187 I HN 0.189 nan 8.210 nan 0.000 0.401 188 K N 0.148 120.493 120.400 -0.090 0.000 2.152 188 K HA -0.260 4.068 4.320 0.015 0.000 0.206 188 K C 2.015 178.539 176.600 -0.127 0.000 1.048 188 K CA 1.581 57.833 56.287 -0.058 0.000 0.933 188 K CB -0.127 32.389 32.500 0.027 0.000 0.721 188 K HN 0.202 nan 8.250 nan 0.000 0.447 189 E N 1.430 121.537 120.200 -0.156 0.000 2.046 189 E HA -0.117 4.242 4.350 0.015 0.000 0.190 189 E C 1.751 178.167 176.600 -0.306 0.000 0.982 189 E CA 0.952 57.189 56.400 -0.272 0.000 0.800 189 E CB -0.178 29.272 29.700 -0.416 0.000 0.756 189 E HN 0.271 nan 8.360 nan 0.000 0.449 190 I N 0.163 120.560 120.570 -0.288 0.000 2.252 190 I HA -0.266 3.913 4.170 0.015 0.000 0.245 190 I C 1.793 177.693 176.117 -0.361 0.000 1.102 190 I CA 1.578 62.689 61.300 -0.315 0.000 1.385 190 I CB -0.322 37.494 38.000 -0.307 0.000 1.064 190 I HN 0.154 nan 8.210 nan 0.000 0.414 191 T N 0.873 115.210 114.554 -0.362 0.000 2.592 191 T HA -0.346 4.013 4.350 0.015 0.000 0.267 191 T C 1.970 176.491 174.700 -0.298 0.000 1.060 191 T CA 2.060 63.945 62.100 -0.358 0.000 1.167 191 T CB -0.487 68.213 68.868 -0.280 0.000 0.863 191 T HN 0.378 nan 8.240 nan 0.000 0.431 192 R N 0.957 121.317 120.500 -0.233 0.000 2.132 192 R HA -0.156 4.193 4.340 0.015 0.000 0.233 192 R C 2.636 178.815 176.300 -0.203 0.000 1.125 192 R CA 1.883 57.866 56.100 -0.196 0.000 0.914 192 R CB -0.242 29.956 30.300 -0.169 0.000 0.845 192 R HN 0.380 nan 8.270 nan 0.000 0.431 193 R N -0.365 120.027 120.500 -0.181 0.000 2.170 193 R HA -0.122 4.227 4.340 0.015 0.000 0.242 193 R C 2.198 178.500 176.300 0.002 0.000 1.145 193 R CA 1.452 57.519 56.100 -0.054 0.000 0.984 193 R CB -0.161 30.158 30.300 0.031 0.000 0.869 193 R HN 0.211 nan 8.270 nan 0.000 0.455 194 V N 0.721 120.472 119.914 -0.271 0.000 2.492 194 V HA -0.109 4.019 4.120 0.015 0.000 0.241 194 V C 1.643 177.451 176.094 -0.476 0.000 1.041 194 V CA 1.303 63.334 62.300 -0.447 0.000 1.057 194 V CB -0.369 31.007 31.823 -0.746 0.000 0.711 194 V HN 0.356 nan 8.190 nan 0.000 0.468 195 N N 0.192 118.524 118.700 -0.613 0.000 2.104 195 N HA -0.176 4.572 4.740 0.015 0.000 0.190 195 N C 1.405 176.367 175.510 -0.913 0.000 1.024 195 N CA 0.742 53.118 53.050 -1.123 0.000 0.853 195 N CB -0.053 37.886 38.487 -0.915 0.000 1.008 195 N HN 0.161 nan 8.380 nan 0.000 0.424 196 K N 1.006 121.168 120.400 -0.396 0.000 2.989 196 K HA 0.059 4.388 4.320 0.015 0.000 0.264 196 K C -0.716 175.836 176.600 -0.080 0.000 1.228 196 K CA 0.189 56.378 56.287 -0.164 0.000 1.186 196 K CB -0.503 31.947 32.500 -0.083 0.000 1.409 196 K HN 0.305 nan 8.250 nan 0.000 0.271 197 C N -0.280 118.953 119.300 -0.112 0.000 4.210 197 C HA 0.056 4.525 4.460 0.015 0.000 0.334 197 C C -0.111 174.923 174.990 0.074 0.000 2.231 197 C CA -0.301 58.744 59.018 0.045 0.000 1.540 197 C CB -0.004 27.872 27.740 0.228 0.000 2.780 197 C HN 0.776 nan 8.230 nan 0.000 0.536 198 D N 0.053 120.474 120.400 0.035 0.000 2.839 198 D HA -0.131 4.518 4.640 0.015 0.000 0.194 198 D C -0.383 176.115 176.300 0.330 0.000 0.988 198 D CA 1.024 55.249 54.000 0.375 0.000 1.009 198 D CB -1.043 39.943 40.800 0.310 0.000 1.067 198 D HN 0.458 nan 8.370 nan 0.000 0.444 199 I N 0.520 121.070 120.570 -0.032 0.000 2.331 199 I HA 0.175 4.354 4.170 0.015 0.000 0.292 199 I C 0.811 176.756 176.117 -0.287 0.000 0.998 199 I CA -0.096 61.183 61.300 -0.034 0.000 1.267 199 I CB 0.790 38.721 38.000 -0.115 0.000 1.386 199 I HN 0.030 nan 8.210 nan 0.000 0.476 200 W N 5.960 127.030 121.300 -0.382 0.000 2.467 200 W HA 0.267 4.935 4.660 0.015 0.000 0.369 200 W C -0.248 175.826 176.519 -0.742 0.000 0.938 200 W CA -0.087 56.907 57.345 -0.586 0.000 1.845 200 W CB 0.237 29.349 29.460 -0.580 0.000 1.167 200 W HN 0.529 nan 8.180 nan 0.000 0.558 201 H N -0.424 118.829 119.070 0.304 0.000 3.046 201 H HA 0.626 5.191 4.556 0.015 0.000 0.363 201 H C -0.955 174.520 175.328 0.246 0.000 1.203 201 H CA -0.658 55.578 56.048 0.313 0.000 1.169 201 H CB 1.639 31.542 29.762 0.235 0.000 1.851 201 H HN -0.186 nan 8.280 nan 0.000 0.546 202 A N 1.876 124.960 122.820 0.442 0.000 2.549 202 A HA 0.527 4.856 4.320 0.015 0.000 0.297 202 A C -1.655 176.138 177.584 0.348 0.000 1.061 202 A CA -0.666 51.562 52.037 0.317 0.000 0.690 202 A CB 2.263 21.409 19.000 0.242 0.000 1.287 202 A HN 0.451 nan 8.150 nan 0.000 0.402 203 L N 2.472 123.849 121.223 0.257 0.000 2.307 203 L HA 0.861 5.210 4.340 0.015 0.000 0.284 203 L C -1.137 175.931 176.870 0.330 0.000 1.023 203 L CA -0.260 54.722 54.840 0.237 0.000 0.810 203 L CB 1.104 43.260 42.059 0.161 0.000 1.231 203 L HN 0.792 nan 8.230 nan 0.000 0.423 204 Y N 1.106 121.534 120.300 0.213 0.000 2.562 204 Y HA 0.842 5.401 4.550 0.014 0.000 0.345 204 Y C -0.778 175.268 175.900 0.243 0.000 1.045 204 Y CA -0.874 57.340 58.100 0.189 0.000 1.028 204 Y CB 1.324 39.876 38.460 0.154 0.000 1.297 204 Y HN 0.658 nan 8.280 nan 0.000 0.463 205 T N 0.199 114.906 114.554 0.255 0.000 2.861 205 T HA 0.952 5.311 4.350 0.015 0.000 0.287 205 T C -0.922 173.892 174.700 0.189 0.000 1.003 205 T CA -0.254 61.895 62.100 0.082 0.000 0.977 205 T CB 1.406 70.151 68.868 -0.205 0.000 0.996 205 T HN 1.601 nan 8.240 nan 0.000 0.448 206 A N 1.486 124.446 122.820 0.233 0.000 2.549 206 A HA 0.834 5.163 4.320 0.015 0.000 0.297 206 A C 1.056 178.770 177.584 0.216 0.000 1.061 206 A CA -0.456 51.727 52.037 0.243 0.000 0.690 206 A CB 1.192 20.358 19.000 0.277 0.000 1.287 206 A HN 1.246 nan 8.150 nan 0.000 0.402 207 G N 0.836 109.757 108.800 0.201 0.000 2.443 207 G HA2 0.133 4.102 3.960 0.015 0.000 0.219 207 G HA3 0.133 4.102 3.960 0.015 0.000 0.219 207 G C 0.813 175.842 174.900 0.215 0.000 1.131 207 G CA 1.209 46.444 45.100 0.224 0.000 0.775 207 G HN 1.114 nan 8.290 nan 0.000 0.547 208 I N -1.286 119.401 120.570 0.194 0.000 2.720 208 I HA 0.446 4.624 4.170 0.015 0.000 0.287 208 I C -0.219 176.037 176.117 0.232 0.000 1.090 208 I CA -0.990 60.418 61.300 0.181 0.000 1.384 208 I CB 1.562 39.646 38.000 0.140 0.000 1.420 208 I HN -0.260 nan 8.210 nan 0.000 0.575 209 V N 6.443 126.486 119.914 0.214 0.000 2.313 209 V HA 0.270 4.398 4.120 0.015 0.000 0.252 209 V C 0.473 176.757 176.094 0.317 0.000 1.112 209 V CA -0.083 62.380 62.300 0.271 0.000 0.984 209 V CB -0.544 31.385 31.823 0.178 0.000 1.157 209 V HN 0.528 nan 8.190 nan 0.000 0.493 210 L N 5.804 127.195 121.223 0.279 0.000 2.416 210 L HA 0.530 4.879 4.340 0.015 0.000 0.263 210 L C -2.172 174.672 176.870 -0.042 0.000 1.065 210 L CA -2.129 52.678 54.840 -0.055 0.000 0.798 210 L CB 1.317 42.955 42.059 -0.702 0.000 1.267 210 L HN 0.315 nan 8.230 nan 0.000 0.467 211 P HA 0.161 nan 4.420 nan 0.000 0.271 211 P C -0.593 176.450 177.300 -0.429 0.000 1.220 211 P CA 0.208 62.894 63.100 -0.690 0.000 0.768 211 P CB 1.008 32.433 31.700 -0.459 0.000 0.848 212 A N 3.482 126.058 122.820 -0.408 0.000 3.450 212 A HA -0.053 4.275 4.320 0.015 0.000 0.239 212 A C -2.271 175.357 177.584 0.074 0.000 1.321 212 A CA -0.524 51.452 52.037 -0.103 0.000 0.824 212 A CB -2.477 16.510 19.000 -0.022 0.000 1.024 212 A HN 0.410 nan 8.150 nan 0.000 0.569 213 P HA 0.417 nan 4.420 nan 0.000 0.266 213 P C 1.209 178.411 177.300 -0.164 0.000 1.586 213 P CA 0.055 62.980 63.100 -0.292 0.000 1.088 213 P CB 0.879 32.466 31.700 -0.189 0.000 1.584 214 V N 1.463 121.291 119.914 -0.142 0.000 2.332 214 V HA -0.158 3.970 4.120 0.015 0.000 0.248 214 V C 1.336 177.398 176.094 -0.052 0.000 1.055 214 V CA 1.964 64.225 62.300 -0.064 0.000 1.038 214 V CB -0.425 31.377 31.823 -0.036 0.000 0.651 214 V HN 0.569 nan 8.190 nan 0.000 0.450 215 S N -2.407 113.264 115.700 -0.048 0.000 2.579 215 S HA 0.591 5.069 4.470 0.015 0.000 0.272 215 S C -0.804 173.853 174.600 0.096 0.000 1.141 215 S CA -0.406 57.801 58.200 0.011 0.000 0.843 215 S CB 2.390 65.570 63.200 -0.033 0.000 1.122 215 S HN 0.259 nan 8.310 nan 0.000 0.468 216 T N 2.260 116.872 114.554 0.097 0.000 2.949 216 T HA 0.528 4.887 4.350 0.015 0.000 0.300 216 T C -0.772 174.021 174.700 0.156 0.000 0.988 216 T CA -0.300 61.855 62.100 0.091 0.000 0.993 216 T CB 0.398 69.257 68.868 -0.015 0.000 0.984 216 T HN 0.699 nan 8.240 nan 0.000 0.442 217 C N 2.350 121.779 119.300 0.215 0.000 2.451 217 C HA 0.829 5.298 4.460 0.015 0.000 0.391 217 C C 0.246 175.356 174.990 0.200 0.000 1.286 217 C CA -0.890 58.245 59.018 0.194 0.000 1.935 217 C CB 1.417 29.301 27.740 0.240 0.000 2.188 217 C HN 0.901 nan 8.230 nan 0.000 0.523 218 R N -0.149 120.394 120.500 0.073 0.000 2.673 218 R HA 0.501 4.849 4.340 0.015 0.000 0.281 218 R C -1.794 174.402 176.300 -0.174 0.000 0.991 218 R CA -0.359 55.712 56.100 -0.048 0.000 0.896 218 R CB 0.989 31.299 30.300 0.017 0.000 1.201 218 R HN 0.759 nan 8.270 nan 0.000 0.457 219 Y N 0.860 121.081 120.300 -0.131 0.000 2.298 219 Y HA 0.322 4.881 4.550 0.015 0.000 0.329 219 Y C 0.727 176.478 175.900 -0.249 0.000 1.293 219 Y CA 0.473 58.501 58.100 -0.119 0.000 1.388 219 Y CB 1.572 39.998 38.460 -0.057 0.000 1.309 219 Y HN 0.645 nan 8.280 nan 0.000 0.544 220 T N -1.624 112.866 114.554 -0.106 0.000 2.853 220 T HA 0.489 4.848 4.350 0.015 0.000 0.311 220 T C -1.598 172.924 174.700 -0.296 0.000 1.307 220 T CA -1.203 60.710 62.100 -0.311 0.000 1.019 220 T CB 1.756 70.611 68.868 -0.022 0.000 1.264 220 T HN 0.611 nan 8.240 nan 0.000 0.497 221 H N 0.455 119.612 119.070 0.146 0.000 2.679 221 H HA 0.565 5.130 4.556 0.015 0.000 0.360 221 H C -0.770 174.451 175.328 -0.179 0.000 1.105 221 H CA -0.892 55.152 56.048 -0.007 0.000 1.196 221 H CB 1.816 31.490 29.762 -0.147 0.000 1.636 221 H HN 0.393 nan 8.280 nan 0.000 0.531 222 R N 3.050 123.326 120.500 -0.374 0.000 2.215 222 R HA 0.286 4.635 4.340 0.015 0.000 0.336 222 R C -2.832 173.258 176.300 -0.350 0.000 0.996 222 R CA -2.008 53.681 56.100 -0.685 0.000 0.847 222 R CB 0.701 30.145 30.300 -1.427 0.000 1.127 222 R HN 0.399 nan 8.270 nan 0.000 0.465 223 P HA 0.005 nan 4.420 nan 0.000 0.263 223 P C 0.202 177.398 177.300 -0.173 0.000 1.195 223 P CA 0.334 63.359 63.100 -0.125 0.000 0.762 223 P CB 0.579 32.312 31.700 0.055 0.000 0.799 224 L N 1.766 122.879 121.223 -0.183 0.000 2.547 224 L HA 0.251 4.600 4.340 0.015 0.000 0.218 224 L C 0.898 177.691 176.870 -0.129 0.000 1.048 224 L CA 0.544 55.269 54.840 -0.192 0.000 0.859 224 L CB -0.034 41.884 42.059 -0.234 0.000 1.128 224 L HN 0.296 nan 8.230 nan 0.000 0.483 225 N N -0.508 118.119 118.700 -0.121 0.000 2.804 225 N HA 0.033 4.782 4.740 0.015 0.000 0.251 225 N C 0.120 175.608 175.510 -0.037 0.000 1.250 225 N CA -0.558 52.444 53.050 -0.080 0.000 0.820 225 N CB 0.520 38.922 38.487 -0.141 0.000 1.156 225 N HN 0.184 nan 8.380 nan 0.000 0.512 226 W N 3.781 125.012 121.300 -0.115 0.000 2.354 226 W HA -0.124 4.539 4.660 0.006 0.000 0.315 226 W C 2.081 178.593 176.519 -0.010 0.000 1.206 226 W CA 1.826 59.122 57.345 -0.081 0.000 1.290 226 W CB 0.144 29.544 29.460 -0.100 0.000 1.152 226 W HN 0.475 nan 8.180 nan 0.000 0.489 227 K N 0.856 121.449 120.400 0.322 0.000 2.015 227 K HA -0.336 3.992 4.320 0.015 0.000 0.220 227 K C 2.183 178.791 176.600 0.014 0.000 1.055 227 K CA 2.721 59.158 56.287 0.250 0.000 0.951 227 K CB -0.650 31.984 32.500 0.224 0.000 0.725 227 K HN 0.071 nan 8.250 nan 0.000 0.449 228 K N 0.266 120.608 120.400 -0.097 0.000 2.001 228 K HA -0.170 4.158 4.320 0.015 0.000 0.214 228 K C 2.171 178.576 176.600 -0.325 0.000 1.050 228 K CA 1.979 58.061 56.287 -0.341 0.000 0.934 228 K CB -0.328 31.836 32.500 -0.560 0.000 0.718 228 K HN 0.208 nan 8.250 nan 0.000 0.443 229 L N 0.089 121.120 121.223 -0.319 0.000 2.089 229 L HA -0.262 4.087 4.340 0.015 0.000 0.213 229 L C 2.488 179.169 176.870 -0.316 0.000 1.079 229 L CA 1.767 56.426 54.840 -0.302 0.000 0.758 229 L CB -0.448 41.400 42.059 -0.353 0.000 0.891 229 L HN 0.407 nan 8.230 nan 0.000 0.433 230 Y N 0.335 120.237 120.300 -0.662 0.000 2.177 230 Y HA -0.141 4.413 4.550 0.005 0.000 0.291 230 Y C 2.541 178.237 175.900 -0.339 0.000 1.117 230 Y CA 1.012 58.697 58.100 -0.692 0.000 1.114 230 Y CB 0.119 37.784 38.460 -1.326 0.000 1.017 230 Y HN 0.026 nan 8.280 nan 0.000 0.505 231 E N -0.046 119.917 120.200 -0.395 0.000 2.396 231 E HA -0.136 4.223 4.350 0.015 0.000 0.200 231 E C 1.776 178.270 176.600 -0.177 0.000 1.023 231 E CA 0.825 57.050 56.400 -0.291 0.000 0.857 231 E CB 0.083 29.791 29.700 0.012 0.000 0.775 231 E HN 0.385 nan 8.360 nan 0.000 0.525 232 V N 0.750 120.552 119.914 -0.186 0.000 3.660 232 V HA -0.053 4.075 4.120 0.015 0.000 0.276 232 V C -0.357 175.585 176.094 -0.254 0.000 1.317 232 V CA 0.314 62.539 62.300 -0.126 0.000 1.097 232 V CB -0.048 31.737 31.823 -0.063 0.000 0.863 232 V HN 0.103 nan 8.190 nan 0.000 0.438 233 D N -1.365 118.848 120.400 -0.311 0.000 2.988 233 D HA -0.194 4.455 4.640 0.015 0.000 0.221 233 D C 0.380 176.420 176.300 -0.434 0.000 1.122 233 D CA 0.701 54.491 54.000 -0.349 0.000 0.821 233 D CB -1.686 38.916 40.800 -0.330 0.000 1.098 233 D HN 0.467 nan 8.370 nan 0.000 0.433 234 F N -0.076 119.731 119.950 -0.240 0.000 2.721 234 F HA 0.211 4.746 4.527 0.015 0.000 0.301 234 F C 1.392 177.051 175.800 -0.235 0.000 1.096 234 F CA 0.535 58.376 58.000 -0.266 0.000 1.308 234 F CB 1.143 39.935 39.000 -0.346 0.000 1.086 234 F HN -0.086 nan 8.300 nan 0.000 0.587 235 T N -0.902 113.611 114.554 -0.070 0.000 2.982 235 T HA 0.615 4.973 4.350 0.015 0.000 0.321 235 T C -0.010 174.717 174.700 0.045 0.000 1.229 235 T CA -0.465 61.603 62.100 -0.053 0.000 1.044 235 T CB 1.034 69.812 68.868 -0.150 0.000 1.184 235 T HN 0.137 nan 8.240 nan 0.000 0.477 236 G N 1.734 110.608 108.800 0.123 0.000 2.532 236 G HA2 0.653 4.621 3.960 0.015 0.000 0.291 236 G HA3 0.653 4.621 3.960 0.015 0.000 0.291 236 G C -1.034 174.003 174.900 0.228 0.000 1.349 236 G CA -0.741 44.491 45.100 0.220 0.000 1.038 236 G HN 0.801 nan 8.290 nan 0.000 0.518 237 L N 0.999 122.340 121.223 0.197 0.000 2.294 237 L HA 0.447 4.796 4.340 0.015 0.000 0.283 237 L C -2.090 174.859 176.870 0.131 0.000 1.015 237 L CA -1.670 53.249 54.840 0.131 0.000 0.831 237 L CB 1.720 43.805 42.059 0.043 0.000 1.217 237 L HN 0.236 nan 8.230 nan 0.000 0.420 238 P HA 0.103 nan 4.420 nan 0.000 0.268 238 P C -1.151 176.239 177.300 0.148 0.000 1.205 238 P CA -0.251 62.946 63.100 0.161 0.000 0.771 238 P CB 0.382 32.219 31.700 0.229 0.000 0.858 239 D N 1.688 122.138 120.400 0.083 0.000 2.533 239 D HA 0.230 4.879 4.640 0.015 0.000 0.236 239 D C 1.313 177.584 176.300 -0.049 0.000 1.137 239 D CA 1.673 55.688 54.000 0.026 0.000 0.867 239 D CB -0.148 40.660 40.800 0.014 0.000 1.170 239 D HN 0.676 nan 8.370 nan 0.000 0.474 240 G N 2.372 111.133 108.800 -0.065 0.000 2.333 240 G HA2 -0.221 3.748 3.960 0.015 0.000 0.296 240 G HA3 -0.221 3.748 3.960 0.015 0.000 0.296 240 G C -0.363 174.359 174.900 -0.297 0.000 1.059 240 G CA -0.001 45.007 45.100 -0.152 0.000 1.050 240 G HN 0.662 nan 8.290 nan 0.000 0.508 241 H N -0.657 118.383 119.070 -0.050 0.000 2.954 241 H HA 0.445 5.008 4.556 0.012 0.000 0.361 241 H C 0.511 175.778 175.328 -0.101 0.000 1.122 241 H CA 0.186 56.181 56.048 -0.089 0.000 1.217 241 H CB 1.648 31.340 29.762 -0.116 0.000 1.776 241 H HN 0.288 nan 8.280 nan 0.000 0.533 242 T N 0.994 115.578 114.554 0.050 0.000 2.868 242 T HA 0.025 4.383 4.350 0.015 0.000 0.292 242 T C 1.503 176.119 174.700 -0.139 0.000 1.028 242 T CA -0.556 61.524 62.100 -0.034 0.000 1.059 242 T CB 1.610 70.453 68.868 -0.041 0.000 0.991 242 T HN 0.635 nan 8.240 nan 0.000 0.531 243 E N 0.515 120.652 120.200 -0.104 0.000 2.110 243 E HA -0.188 4.171 4.350 0.015 0.000 0.193 243 E C 2.063 178.523 176.600 -0.233 0.000 0.988 243 E CA 1.156 57.467 56.400 -0.148 0.000 0.804 243 E CB 0.068 29.804 29.700 0.061 0.000 0.745 243 E HN 0.816 nan 8.360 nan 0.000 0.458 244 E N 0.252 120.369 120.200 -0.138 0.000 2.051 244 E HA -0.244 4.115 4.350 0.015 0.000 0.192 244 E C 1.531 178.003 176.600 -0.213 0.000 0.991 244 E CA 1.407 57.726 56.400 -0.135 0.000 0.799 244 E CB -0.034 29.623 29.700 -0.072 0.000 0.748 244 E HN 0.207 nan 8.360 nan 0.000 0.449 245 D N 0.056 120.330 120.400 -0.211 0.000 2.154 245 D HA -0.225 4.423 4.640 0.015 0.000 0.190 245 D C 1.927 177.973 176.300 -0.423 0.000 1.003 245 D CA 1.471 55.328 54.000 -0.237 0.000 0.849 245 D CB -0.122 40.602 40.800 -0.127 0.000 0.942 245 D HN 0.237 nan 8.370 nan 0.000 0.446 246 M N -0.218 118.971 119.600 -0.687 0.000 2.086 246 M HA -0.072 4.417 4.480 0.015 0.000 0.261 246 M C 2.550 178.372 176.300 -0.797 0.000 1.067 246 M CA 0.837 55.505 55.300 -1.053 0.000 1.116 246 M CB -0.981 30.341 32.600 -2.130 0.000 1.348 246 M HN 0.110 nan 8.290 nan 0.000 0.407 247 I N 0.491 120.715 120.570 -0.577 0.000 2.151 247 I HA -0.299 3.879 4.170 0.015 0.000 0.243 247 I C 2.595 178.586 176.117 -0.210 0.000 1.080 247 I CA 1.472 62.614 61.300 -0.264 0.000 1.339 247 I CB -0.606 37.320 38.000 -0.123 0.000 1.039 247 I HN 0.243 nan 8.210 nan 0.000 0.409 248 A N 0.030 122.723 122.820 -0.212 0.000 1.972 248 A HA -0.257 4.072 4.320 0.015 0.000 0.219 248 A C 2.194 179.678 177.584 -0.166 0.000 1.169 248 A CA 2.014 53.958 52.037 -0.156 0.000 0.635 248 A CB -0.496 18.424 19.000 -0.133 0.000 0.810 248 A HN 0.441 nan 8.150 nan 0.000 0.446 249 E N 0.594 120.652 120.200 -0.238 0.000 2.072 249 E HA -0.079 4.280 4.350 0.015 0.000 0.190 249 E C 1.032 177.527 176.600 -0.175 0.000 0.982 249 E CA 1.314 57.584 56.400 -0.217 0.000 0.803 249 E CB -0.059 29.458 29.700 -0.304 0.000 0.755 249 E HN 0.577 nan 8.360 nan 0.000 0.453 250 N N 0.377 118.960 118.700 -0.195 0.000 2.251 250 N HA 0.185 4.933 4.740 0.015 0.000 0.217 250 N C -0.585 174.860 175.510 -0.109 0.000 1.124 250 N CA 0.444 53.411 53.050 -0.139 0.000 0.843 250 N CB 0.681 39.100 38.487 -0.114 0.000 1.024 250 N HN 0.118 nan 8.380 nan 0.000 0.501 251 A N 0.878 123.638 122.820 -0.100 0.000 2.507 251 A HA 0.301 4.630 4.320 0.015 0.000 0.235 251 A C -0.146 177.392 177.584 -0.076 0.000 1.070 251 A CA 0.422 52.412 52.037 -0.079 0.000 0.768 251 A CB 0.233 19.194 19.000 -0.065 0.000 1.011 251 A HN 0.246 nan 8.150 nan 0.000 0.502 252 L N 2.234 123.404 121.223 -0.088 0.000 2.549 252 L HA 0.578 4.927 4.340 0.015 0.000 0.259 252 L C -2.431 174.377 176.870 -0.103 0.000 0.934 252 L CA -1.135 53.630 54.840 -0.126 0.000 0.865 252 L CB 2.035 43.958 42.059 -0.227 0.000 1.352 252 L HN 0.578 nan 8.230 nan 0.000 0.410 253 P HA 0.446 nan 4.420 nan 0.000 0.276 253 P C -0.032 177.221 177.300 -0.078 0.000 1.252 253 P CA -0.402 62.668 63.100 -0.050 0.000 0.802 253 P CB 0.874 32.573 31.700 -0.001 0.000 1.035 254 A N 1.024 123.813 122.820 -0.052 0.000 2.014 254 A HA -0.037 4.292 4.320 0.015 0.000 0.218 254 A C 0.580 178.135 177.584 -0.049 0.000 1.163 254 A CA 1.251 53.258 52.037 -0.050 0.000 0.652 254 A CB -0.478 18.504 19.000 -0.029 0.000 0.808 254 A HN 0.561 nan 8.150 nan 0.000 0.449 255 K N 0.589 120.967 120.400 -0.037 0.000 2.207 255 K HA 0.457 4.786 4.320 0.015 0.000 0.255 255 K C -0.561 176.023 176.600 -0.026 0.000 0.941 255 K CA -0.319 55.953 56.287 -0.026 0.000 0.825 255 K CB 1.616 34.111 32.500 -0.008 0.000 1.119 255 K HN 0.214 nan 8.250 nan 0.000 0.430 256 T N -0.170 114.367 114.554 -0.028 0.000 2.901 256 T HA 0.132 4.491 4.350 0.015 0.000 0.301 256 T C 0.900 175.615 174.700 0.025 0.000 1.012 256 T CA -0.618 61.472 62.100 -0.017 0.000 1.135 256 T CB 1.184 70.032 68.868 -0.034 0.000 0.936 256 T HN 0.416 nan 8.240 nan 0.000 0.539 257 K N 1.625 122.064 120.400 0.064 0.000 1.991 257 K HA 0.047 4.375 4.320 0.015 0.000 0.207 257 K C 1.402 178.027 176.600 0.041 0.000 1.045 257 K CA 1.006 57.329 56.287 0.060 0.000 0.937 257 K CB -0.615 31.933 32.500 0.079 0.000 0.720 257 K HN 0.954 nan 8.250 nan 0.000 0.438 258 T N -0.390 114.195 114.554 0.052 0.000 2.932 258 T HA 0.402 4.760 4.350 0.015 0.000 0.312 258 T C 0.294 175.019 174.700 0.042 0.000 1.071 258 T CA -0.546 61.582 62.100 0.047 0.000 1.128 258 T CB 1.118 70.027 68.868 0.069 0.000 0.984 258 T HN 0.213 nan 8.240 nan 0.000 0.549 259 A N 1.707 124.547 122.820 0.033 0.000 2.386 259 A HA 0.618 4.947 4.320 0.015 0.000 0.248 259 A C 1.632 179.237 177.584 0.034 0.000 1.082 259 A CA -0.039 52.015 52.037 0.029 0.000 0.789 259 A CB -0.818 18.195 19.000 0.021 0.000 1.025 259 A HN 2.365 nan 8.150 nan 0.000 0.490 260 G N -0.048 108.770 108.800 0.031 0.000 2.179 260 G HA2 -0.185 3.783 3.960 0.015 0.000 0.260 260 G HA3 -0.185 3.783 3.960 0.015 0.000 0.260 260 G C 0.188 175.111 174.900 0.039 0.000 0.977 260 G CA 0.268 45.387 45.100 0.031 0.000 0.641 260 G HN 0.794 nan 8.290 nan 0.000 0.533 261 L N 0.826 122.077 121.223 0.047 0.000 2.410 261 L HA 0.593 4.942 4.340 0.015 0.000 0.273 261 L C 0.783 177.695 176.870 0.070 0.000 1.144 261 L CA -0.065 54.807 54.840 0.053 0.000 0.863 261 L CB 0.900 42.993 42.059 0.055 0.000 1.140 261 L HN 0.467 nan 8.230 nan 0.000 0.463 262 R N 3.656 124.223 120.500 0.111 0.000 2.634 262 R HA 0.252 4.601 4.340 0.015 0.000 0.263 262 R C -1.243 175.187 176.300 0.216 0.000 1.060 262 R CA -0.895 55.296 56.100 0.153 0.000 0.898 262 R CB 1.542 31.891 30.300 0.082 0.000 1.253 262 R HN 0.500 nan 8.270 nan 0.000 0.461 263 K N 2.254 122.784 120.400 0.216 0.000 2.485 263 K HA -0.005 4.324 4.320 0.015 0.000 0.277 263 K C 0.090 176.671 176.600 -0.032 0.000 0.990 263 K CA -0.103 56.188 56.287 0.008 0.000 0.994 263 K CB 0.277 32.746 32.500 -0.051 0.000 0.906 263 K HN 0.308 nan 8.250 nan 0.000 0.488 264 L N 2.850 124.018 121.223 -0.092 0.000 2.456 264 L HA 0.038 4.386 4.340 0.015 0.000 0.272 264 L C -0.125 176.733 176.870 -0.020 0.000 1.189 264 L CA 1.134 55.959 54.840 -0.025 0.000 0.846 264 L CB 0.265 42.330 42.059 0.010 0.000 1.111 264 L HN 0.491 nan 8.230 nan 0.000 0.475 265 K N 3.062 123.463 120.400 0.002 0.000 2.444 265 K HA 0.321 4.650 4.320 0.015 0.000 0.252 265 K C 0.565 177.180 176.600 0.023 0.000 0.993 265 K CA -0.939 55.352 56.287 0.008 0.000 0.847 265 K CB 2.047 34.550 32.500 0.005 0.000 1.340 265 K HN 0.411 nan 8.250 nan 0.000 0.446 266 K N 1.001 121.418 120.400 0.028 0.000 2.127 266 K HA -0.232 4.097 4.320 0.015 0.000 0.208 266 K C 1.044 177.661 176.600 0.029 0.000 1.047 266 K CA 1.955 58.266 56.287 0.040 0.000 0.927 266 K CB 0.036 32.558 32.500 0.037 0.000 0.716 266 K HN 0.427 nan 8.250 nan 0.000 0.450 267 E N 0.566 120.775 120.200 0.015 0.000 2.435 267 E HA -0.078 4.280 4.350 0.015 0.000 0.195 267 E C 0.972 177.569 176.600 -0.005 0.000 1.029 267 E CA 0.800 57.202 56.400 0.004 0.000 0.865 267 E CB 0.059 29.760 29.700 0.003 0.000 0.833 267 E HN 0.277 nan 8.360 nan 0.000 0.510 268 D N 0.608 121.006 120.400 -0.004 0.000 2.194 268 D HA -0.067 4.582 4.640 0.015 0.000 0.204 268 D C 1.671 177.946 176.300 -0.041 0.000 0.964 268 D CA 0.328 54.316 54.000 -0.020 0.000 0.846 268 D CB -0.054 40.736 40.800 -0.017 0.000 0.962 268 D HN 0.045 nan 8.370 nan 0.000 0.490 269 I N 1.984 122.542 120.570 -0.020 0.000 2.203 269 I HA -0.348 3.830 4.170 0.015 0.000 0.237 269 I C 1.626 177.674 176.117 -0.116 0.000 0.993 269 I CA 1.755 63.032 61.300 -0.037 0.000 1.277 269 I CB -0.981 37.044 38.000 0.041 0.000 0.984 269 I HN 0.106 nan 8.210 nan 0.000 0.402 270 D N -0.123 120.223 120.400 -0.091 0.000 2.149 270 D HA -0.238 4.411 4.640 0.015 0.000 0.198 270 D C 2.149 178.417 176.300 -0.054 0.000 0.990 270 D CA 1.319 55.258 54.000 -0.100 0.000 0.839 270 D CB -0.297 40.449 40.800 -0.089 0.000 0.948 270 D HN 0.564 nan 8.370 nan 0.000 0.460 271 Q N 0.388 120.153 119.800 -0.059 0.000 2.096 271 Q HA -0.075 4.274 4.340 0.015 0.000 0.197 271 Q C 2.217 178.168 176.000 -0.083 0.000 0.964 271 Q CA 0.638 56.413 55.803 -0.046 0.000 0.838 271 Q CB 0.311 29.026 28.738 -0.040 0.000 0.906 271 Q HN 0.074 nan 8.270 nan 0.000 0.444 272 V N 0.739 120.556 119.914 -0.161 0.000 2.358 272 V HA -0.233 3.896 4.120 0.015 0.000 0.246 272 V C 1.980 177.798 176.094 -0.459 0.000 1.047 272 V CA 1.776 63.891 62.300 -0.308 0.000 1.035 272 V CB -0.760 30.830 31.823 -0.389 0.000 0.658 272 V HN 0.390 nan 8.190 nan 0.000 0.452 273 F N 0.964 120.481 119.950 -0.722 0.000 2.069 273 F HA -0.208 4.327 4.527 0.015 0.000 0.298 273 F C 2.619 178.253 175.800 -0.276 0.000 1.113 273 F CA 2.143 59.675 58.000 -0.780 0.000 1.214 273 F CB -0.092 38.532 39.000 -0.626 0.000 0.978 273 F HN 0.071 nan 8.300 nan 0.000 0.474 274 E N 0.355 120.614 120.200 0.099 0.000 2.058 274 E HA -0.238 4.121 4.350 0.015 0.000 0.194 274 E C 2.193 178.837 176.600 0.075 0.000 0.997 274 E CA 1.399 57.864 56.400 0.109 0.000 0.801 274 E CB -0.882 28.873 29.700 0.092 0.000 0.746 274 E HN 0.431 nan 8.360 nan 0.000 0.450 275 L N 0.383 121.638 121.223 0.053 0.000 2.046 275 L HA -0.148 4.201 4.340 0.015 0.000 0.208 275 L C 2.297 179.288 176.870 0.202 0.000 1.077 275 L CA 1.577 56.487 54.840 0.117 0.000 0.747 275 L CB -0.782 41.288 42.059 0.019 0.000 0.896 275 L HN 0.099 nan 8.230 nan 0.000 0.432 276 F N 0.248 120.163 119.950 -0.059 0.000 2.102 276 F HA -0.188 4.348 4.527 0.014 0.000 0.298 276 F C 2.292 178.120 175.800 0.047 0.000 1.105 276 F CA 1.758 59.774 58.000 0.027 0.000 1.239 276 F CB -0.307 38.579 39.000 -0.189 0.000 0.991 276 F HN -0.041 nan 8.300 nan 0.000 0.474 277 K N 0.224 120.462 120.400 -0.270 0.000 2.097 277 K HA -0.116 4.213 4.320 0.015 0.000 0.205 277 K C 2.379 178.836 176.600 -0.237 0.000 1.050 277 K CA 0.967 57.028 56.287 -0.377 0.000 0.938 277 K CB -0.440 31.868 32.500 -0.320 0.000 0.718 277 K HN 0.295 nan 8.250 nan 0.000 0.442 278 R N -0.117 120.329 120.500 -0.090 0.000 2.119 278 R HA -0.098 4.250 4.340 0.015 0.000 0.222 278 R C 2.259 178.449 176.300 -0.184 0.000 1.088 278 R CA 0.815 56.847 56.100 -0.114 0.000 0.984 278 R CB -0.144 30.127 30.300 -0.049 0.000 0.884 278 R HN 0.228 nan 8.270 nan 0.000 0.447 279 Y N 0.856 121.099 120.300 -0.094 0.000 2.200 279 Y HA -0.166 4.393 4.550 0.014 0.000 0.290 279 Y C 2.193 177.907 175.900 -0.310 0.000 1.137 279 Y CA 1.526 59.588 58.100 -0.062 0.000 1.163 279 Y CB -0.118 38.501 38.460 0.264 0.000 0.988 279 Y HN 0.016 nan 8.280 nan 0.000 0.518 280 Q N 0.377 119.809 119.800 -0.614 0.000 2.378 280 Q HA -0.086 4.263 4.340 0.015 0.000 0.205 280 Q C 1.630 177.300 176.000 -0.550 0.000 0.954 280 Q CA 0.976 56.342 55.803 -0.728 0.000 0.901 280 Q CB -0.117 28.207 28.738 -0.691 0.000 0.981 280 Q HN 0.638 nan 8.270 nan 0.000 0.483 281 S N 0.011 115.443 115.700 -0.446 0.000 2.881 281 S HA -0.053 4.426 4.470 0.015 0.000 0.228 281 S C 1.249 175.632 174.600 -0.362 0.000 0.965 281 S CA 0.142 58.154 58.200 -0.314 0.000 0.998 281 S CB -0.256 62.807 63.200 -0.229 0.000 0.795 281 S HN 0.414 nan 8.310 nan 0.000 0.518 282 R N -0.045 120.104 120.500 -0.585 0.000 2.146 282 R HA 0.301 4.650 4.340 0.015 0.000 0.206 282 R C -0.069 175.969 176.300 -0.436 0.000 1.049 282 R CA -0.240 55.522 56.100 -0.563 0.000 1.029 282 R CB -0.378 29.471 30.300 -0.751 0.000 0.949 282 R HN 0.406 nan 8.270 nan 0.000 0.471 283 F N 2.800 122.629 119.950 -0.201 0.000 2.471 283 F HA 0.154 4.690 4.527 0.015 0.000 0.353 283 F C 0.827 176.560 175.800 -0.112 0.000 1.113 283 F CA -0.593 57.325 58.000 -0.138 0.000 1.262 283 F CB 1.040 39.963 39.000 -0.128 0.000 1.146 283 F HN 0.018 nan 8.300 nan 0.000 0.578 284 E N 2.171 122.430 120.200 0.098 0.000 2.403 284 E HA 0.161 4.520 4.350 0.015 0.000 0.187 284 E C -0.709 175.894 176.600 0.005 0.000 1.073 284 E CA 0.047 56.459 56.400 0.020 0.000 0.888 284 E CB 0.293 29.993 29.700 0.000 0.000 1.035 284 E HN 0.291 nan 8.360 nan 0.000 0.471 285 L N 1.565 122.800 121.223 0.019 0.000 2.628 285 L HA 0.336 4.685 4.340 0.015 0.000 0.258 285 L C -1.262 175.626 176.870 0.030 0.000 1.027 285 L CA -0.451 54.378 54.840 -0.018 0.000 0.910 285 L CB 0.908 42.910 42.059 -0.095 0.000 1.157 285 L HN 0.035 nan 8.230 nan 0.000 0.452 286 I N -0.406 120.198 120.570 0.056 0.000 2.892 286 I HA 0.616 4.794 4.170 0.015 0.000 0.306 286 I C -0.736 175.449 176.117 0.114 0.000 1.078 286 I CA -0.731 60.645 61.300 0.126 0.000 1.032 286 I CB 1.964 40.032 38.000 0.114 0.000 1.229 286 I HN 0.596 nan 8.210 nan 0.000 0.435 287 Q N 3.545 123.454 119.800 0.181 0.000 2.296 287 Q HA 0.447 4.795 4.340 0.015 0.000 0.257 287 Q C -1.200 174.840 176.000 0.066 0.000 0.942 287 Q CA -0.754 55.080 55.803 0.052 0.000 0.939 287 Q CB 1.299 30.006 28.738 -0.052 0.000 1.198 287 Q HN 0.704 nan 8.270 nan 0.000 0.429 288 I N 5.329 125.914 120.570 0.025 0.000 2.406 288 I HA 0.082 4.261 4.170 0.015 0.000 0.293 288 I C -0.365 175.806 176.117 0.091 0.000 1.101 288 I CA 0.439 61.805 61.300 0.109 0.000 1.334 288 I CB -0.133 37.925 38.000 0.096 0.000 1.421 288 I HN 0.533 nan 8.210 nan 0.000 0.513 289 F N 4.038 124.133 119.950 0.241 0.000 2.362 289 F HA 0.571 5.106 4.527 0.014 0.000 0.311 289 F C 0.973 177.075 175.800 0.502 0.000 1.161 289 F CA -0.129 58.079 58.000 0.346 0.000 1.085 289 F CB 1.098 40.348 39.000 0.416 0.000 1.311 289 F HN 0.380 nan 8.300 nan 0.000 0.524 290 T N -2.393 112.618 114.554 0.761 0.000 2.900 290 T HA 0.281 4.640 4.350 0.015 0.000 0.303 290 T C 0.218 175.160 174.700 0.404 0.000 1.142 290 T CA -1.137 61.285 62.100 0.536 0.000 1.007 290 T CB 1.783 70.802 68.868 0.251 0.000 1.156 290 T HN 0.497 nan 8.240 nan 0.000 0.490 291 K N 0.683 121.005 120.400 -0.130 0.000 2.304 291 K HA -0.234 4.095 4.320 0.015 0.000 0.204 291 K C 1.609 178.284 176.600 0.125 0.000 1.044 291 K CA 1.894 58.103 56.287 -0.131 0.000 0.932 291 K CB -0.138 32.167 32.500 -0.324 0.000 0.735 291 K HN 0.712 nan 8.250 nan 0.000 0.468 292 E N 1.071 121.363 120.200 0.154 0.000 2.033 292 E HA -0.178 4.181 4.350 0.015 0.000 0.189 292 E C 2.001 178.769 176.600 0.280 0.000 0.979 292 E CA 1.283 57.790 56.400 0.179 0.000 0.802 292 E CB 0.060 29.836 29.700 0.126 0.000 0.763 292 E HN 0.729 nan 8.360 nan 0.000 0.449 293 E N -0.457 119.953 120.200 0.350 0.000 2.230 293 E HA -0.109 4.250 4.350 0.015 0.000 0.192 293 E C 2.043 179.009 176.600 0.611 0.000 0.987 293 E CA 0.172 56.823 56.400 0.418 0.000 0.841 293 E CB -0.561 29.332 29.700 0.322 0.000 0.783 293 E HN 0.235 nan 8.360 nan 0.000 0.481 294 F N 2.416 122.703 119.950 0.562 0.000 2.126 294 F HA -0.171 4.365 4.527 0.015 0.000 0.299 294 F C 2.279 178.301 175.800 0.369 0.000 1.096 294 F CA 2.017 60.262 58.000 0.408 0.000 1.255 294 F CB 0.084 39.277 39.000 0.322 0.000 0.997 294 F HN 0.024 nan 8.300 nan 0.000 0.479 295 E N -0.750 119.776 120.200 0.543 0.000 2.031 295 E HA -0.363 3.996 4.350 0.015 0.000 0.193 295 E C 2.205 178.966 176.600 0.268 0.000 0.994 295 E CA 1.640 58.265 56.400 0.376 0.000 0.800 295 E CB -0.458 29.421 29.700 0.297 0.000 0.752 295 E HN 0.652 nan 8.360 nan 0.000 0.447 296 H N 0.239 119.423 119.070 0.190 0.000 2.387 296 H HA -0.113 4.452 4.556 0.015 0.000 0.299 296 H C 1.853 177.242 175.328 0.102 0.000 1.099 296 H CA 2.148 58.276 56.048 0.134 0.000 1.315 296 H CB -0.161 29.665 29.762 0.107 0.000 1.380 296 H HN 0.100 nan 8.280 nan 0.000 0.513 297 N N -1.201 117.464 118.700 -0.059 0.000 2.459 297 N HA -0.045 4.703 4.740 0.015 0.000 0.181 297 N C 0.400 175.655 175.510 -0.425 0.000 1.046 297 N CA 1.035 53.903 53.050 -0.303 0.000 0.904 297 N CB 0.034 38.292 38.487 -0.382 0.000 0.964 297 N HN 0.396 nan 8.380 nan 0.000 0.444 298 F N -1.403 118.540 119.950 -0.011 0.000 2.778 298 F HA 0.420 4.956 4.527 0.014 0.000 0.314 298 F C -0.153 175.630 175.800 -0.027 0.000 1.073 298 F CA -0.380 57.594 58.000 -0.043 0.000 1.218 298 F CB 0.748 39.568 39.000 -0.301 0.000 1.037 298 F HN -0.192 nan 8.300 nan 0.000 0.594 299 I N 0.593 121.241 120.570 0.130 0.000 2.371 299 I HA 0.449 4.628 4.170 0.015 0.000 0.282 299 I C 0.726 176.867 176.117 0.040 0.000 1.031 299 I CA -0.238 61.094 61.300 0.053 0.000 1.180 299 I CB 0.675 38.714 38.000 0.064 0.000 1.336 299 I HN 0.056 nan 8.210 nan 0.000 0.467 300 G N 3.438 112.233 108.800 -0.007 0.000 2.509 300 G HA2 0.286 4.255 3.960 0.015 0.000 0.269 300 G HA3 0.286 4.255 3.960 0.015 0.000 0.269 300 G C -0.237 174.676 174.900 0.021 0.000 1.416 300 G CA -0.377 44.742 45.100 0.031 0.000 1.052 300 G HN 0.483 nan 8.290 nan 0.000 0.542 301 E N 0.108 120.335 120.200 0.044 0.000 2.529 301 E HA 0.013 4.372 4.350 0.015 0.000 0.259 301 E C 0.372 176.966 176.600 -0.010 0.000 0.966 301 E CA 0.205 56.629 56.400 0.039 0.000 0.937 301 E CB 0.353 30.084 29.700 0.052 0.000 0.923 301 E HN 0.361 nan 8.360 nan 0.000 0.468 302 E N 2.470 122.672 120.200 0.003 0.000 2.318 302 E HA 0.166 4.525 4.350 0.015 0.000 0.265 302 E C -0.741 175.850 176.600 -0.016 0.000 1.069 302 E CA 0.412 56.802 56.400 -0.017 0.000 0.893 302 E CB 0.620 30.320 29.700 -0.001 0.000 1.076 302 E HN 0.748 nan 8.360 nan 0.000 0.414 303 S N 1.435 117.119 115.700 -0.027 0.000 3.572 303 S HA -0.181 4.298 4.470 0.015 0.000 0.394 303 S C -0.470 174.119 174.600 -0.019 0.000 0.923 303 S CA 0.489 58.678 58.200 -0.020 0.000 1.291 303 S CB -2.185 61.012 63.200 -0.005 0.000 0.914 303 S HN 0.408 nan 8.310 nan 0.000 0.545 304 L N 1.515 122.716 121.223 -0.036 0.000 2.362 304 L HA 0.638 4.987 4.340 0.015 0.000 0.275 304 L C -1.740 175.110 176.870 -0.033 0.000 0.998 304 L CA -2.409 52.413 54.840 -0.030 0.000 0.820 304 L CB 1.632 43.667 42.059 -0.040 0.000 1.270 304 L HN 0.207 nan 8.230 nan 0.000 0.415 305 P HA -0.010 nan 4.420 nan 0.000 0.268 305 P C 0.732 178.033 177.300 0.002 0.000 1.208 305 P CA -0.445 62.654 63.100 -0.003 0.000 0.777 305 P CB 1.263 32.967 31.700 0.007 0.000 0.875 306 L N 2.061 123.296 121.223 0.020 0.000 2.081 306 L HA -0.218 4.130 4.340 0.015 0.000 0.212 306 L C 2.020 178.945 176.870 0.092 0.000 1.080 306 L CA 2.240 57.117 54.840 0.061 0.000 0.754 306 L CB -1.003 41.108 42.059 0.087 0.000 0.893 306 L HN 0.527 nan 8.230 nan 0.000 0.433 307 D N -1.669 118.765 120.400 0.057 0.000 2.310 307 D HA -0.203 4.446 4.640 0.015 0.000 0.212 307 D C 1.339 177.662 176.300 0.039 0.000 0.965 307 D CA 0.940 54.968 54.000 0.046 0.000 0.879 307 D CB -0.030 40.785 40.800 0.026 0.000 0.921 307 D HN 0.346 nan 8.370 nan 0.000 0.510 308 K N -0.127 120.293 120.400 0.034 0.000 2.380 308 K HA 0.065 4.393 4.320 0.015 0.000 0.198 308 K C 0.869 177.484 176.600 0.024 0.000 1.070 308 K CA -0.257 56.042 56.287 0.020 0.000 1.040 308 K CB 0.626 33.128 32.500 0.003 0.000 0.903 308 K HN 0.261 nan 8.250 nan 0.000 0.549 309 Q N 1.868 121.682 119.800 0.023 0.000 2.263 309 Q HA 0.006 4.355 4.340 0.015 0.000 0.289 309 Q C 0.611 176.662 176.000 0.085 0.000 1.061 309 Q CA -0.007 55.764 55.803 -0.054 0.000 0.927 309 Q CB 0.836 29.436 28.738 -0.231 0.000 1.154 309 Q HN -0.131 nan 8.270 nan 0.000 0.378 310 V N 4.920 124.794 119.914 -0.067 0.000 2.521 310 V HA 0.047 4.175 4.120 0.015 0.000 0.239 310 V C 0.628 176.615 176.094 -0.178 0.000 1.053 310 V CA 0.226 62.480 62.300 -0.077 0.000 1.073 310 V CB 0.123 31.797 31.823 -0.248 0.000 0.746 310 V HN 0.685 nan 8.190 nan 0.000 0.476 311 I N 0.457 120.726 120.570 -0.502 0.000 2.353 311 I HA 0.518 4.696 4.170 0.015 0.000 0.293 311 I C -1.226 174.692 176.117 -0.332 0.000 0.992 311 I CA -0.782 60.220 61.300 -0.496 0.000 1.268 311 I CB 0.841 38.375 38.000 -0.777 0.000 1.387 311 I HN -0.035 nan 8.210 nan 0.000 0.478 312 F N 5.391 125.082 119.950 -0.431 0.000 2.493 312 F HA 0.639 5.175 4.527 0.015 0.000 0.329 312 F C 0.140 175.637 175.800 -0.505 0.000 1.126 312 F CA -0.441 57.214 58.000 -0.574 0.000 0.937 312 F CB 1.978 40.378 39.000 -0.999 0.000 1.146 312 F HN 0.311 nan 8.300 nan 0.000 0.442 313 S N 2.640 118.045 115.700 -0.490 0.000 2.548 313 S HA 0.758 5.237 4.470 0.015 0.000 0.276 313 S C -1.652 172.517 174.600 -0.719 0.000 1.129 313 S CA -0.780 57.237 58.200 -0.306 0.000 0.931 313 S CB 1.447 64.660 63.200 0.021 0.000 1.068 313 S HN 0.463 nan 8.310 nan 0.000 0.480 314 Y N 0.124 120.350 120.300 -0.124 0.000 2.609 314 Y HA 0.816 5.375 4.550 0.015 0.000 0.342 314 Y C -0.401 175.287 175.900 -0.353 0.000 1.058 314 Y CA -0.982 56.941 58.100 -0.294 0.000 1.055 314 Y CB 1.761 39.954 38.460 -0.446 0.000 1.292 314 Y HN 0.481 nan 8.280 nan 0.000 0.476 315 V N 1.255 121.129 119.914 -0.066 0.000 3.000 315 V HA 0.532 4.661 4.120 0.015 0.000 0.300 315 V C -1.871 174.219 176.094 -0.006 0.000 1.251 315 V CA -0.736 61.553 62.300 -0.019 0.000 0.972 315 V CB 2.274 34.129 31.823 0.054 0.000 1.065 315 V HN 0.519 nan 8.190 nan 0.000 0.431 316 V N 5.777 125.697 119.914 0.010 0.000 2.318 316 V HA 0.459 4.588 4.120 0.015 0.000 0.271 316 V C 0.121 176.227 176.094 0.020 0.000 1.030 316 V CA -0.273 62.043 62.300 0.027 0.000 0.844 316 V CB 1.279 33.130 31.823 0.046 0.000 1.015 316 V HN 0.847 nan 8.190 nan 0.000 0.460 317 E N 5.162 125.374 120.200 0.020 0.000 2.113 317 E HA 0.299 4.658 4.350 0.015 0.000 0.273 317 E C -0.507 176.099 176.600 0.011 0.000 0.924 317 E CA -0.700 55.708 56.400 0.012 0.000 0.764 317 E CB 0.987 30.694 29.700 0.013 0.000 1.104 317 E HN 0.608 nan 8.360 nan 0.000 0.406 318 Q N 3.655 123.458 119.800 0.005 0.000 2.454 318 Q HA 0.075 4.424 4.340 0.015 0.000 0.247 318 Q C -1.738 174.265 176.000 0.004 0.000 1.028 318 Q CA -1.471 54.335 55.803 0.004 0.000 0.910 318 Q CB 0.312 29.049 28.738 -0.002 0.000 1.276 318 Q HN 0.455 nan 8.270 nan 0.000 0.489 319 P HA -0.186 nan 4.420 nan 0.000 0.218 319 P C 0.549 177.850 177.300 0.003 0.000 1.148 319 P CA 1.459 64.562 63.100 0.005 0.000 0.822 319 P CB 0.084 31.787 31.700 0.005 0.000 0.784 320 D N -1.926 118.474 120.400 0.001 0.000 2.371 320 D HA -0.035 4.614 4.640 0.015 0.000 0.221 320 D C 1.482 177.781 176.300 -0.002 0.000 0.986 320 D CA 1.193 55.193 54.000 -0.001 0.000 0.899 320 D CB -0.610 40.189 40.800 -0.002 0.000 0.902 320 D HN 0.293 nan 8.370 nan 0.000 0.530 321 G N 0.924 109.723 108.800 -0.001 0.000 2.213 321 G HA2 -0.284 3.685 3.960 0.015 0.000 0.226 321 G HA3 -0.284 3.685 3.960 0.015 0.000 0.226 321 G C 0.260 175.156 174.900 -0.006 0.000 0.992 321 G CA 0.073 45.171 45.100 -0.002 0.000 0.632 321 G HN 0.486 nan 8.290 nan 0.000 0.511 322 K N 0.566 120.961 120.400 -0.008 0.000 2.382 322 K HA 0.511 4.839 4.320 0.015 0.000 0.275 322 K C -0.039 176.552 176.600 -0.015 0.000 1.009 322 K CA -0.278 56.001 56.287 -0.014 0.000 0.970 322 K CB 0.169 32.659 32.500 -0.017 0.000 0.934 322 K HN 0.228 nan 8.250 nan 0.000 0.479 323 I N 4.016 124.573 120.570 -0.022 0.000 2.328 323 I HA 0.048 4.227 4.170 0.015 0.000 0.287 323 I C 1.054 177.148 176.117 -0.038 0.000 1.012 323 I CA -0.309 60.980 61.300 -0.019 0.000 1.195 323 I CB 1.839 39.829 38.000 -0.018 0.000 1.350 323 I HN 0.770 nan 8.210 nan 0.000 0.464 324 T N 3.172 117.708 114.554 -0.030 0.000 2.851 324 T HA 0.017 4.376 4.350 0.015 0.000 0.262 324 T C -0.209 174.454 174.700 -0.061 0.000 1.043 324 T CA 0.762 62.828 62.100 -0.057 0.000 1.140 324 T CB -0.210 68.642 68.868 -0.027 0.000 0.872 324 T HN 0.727 nan 8.240 nan 0.000 0.446 325 D N -0.168 120.239 120.400 0.012 0.000 2.648 325 D HA 0.497 5.146 4.640 0.015 0.000 0.244 325 D C -1.259 175.141 176.300 0.165 0.000 1.244 325 D CA -0.969 53.078 54.000 0.078 0.000 0.772 325 D CB 0.753 41.606 40.800 0.087 0.000 1.379 325 D HN 0.224 nan 8.370 nan 0.000 0.428 326 F N 0.098 120.055 119.950 0.011 0.000 2.613 326 F HA 0.877 5.413 4.527 0.015 0.000 0.314 326 F C -2.010 173.869 175.800 0.131 0.000 1.075 326 F CA -1.450 56.512 58.000 -0.064 0.000 0.945 326 F CB 1.589 40.551 39.000 -0.062 0.000 1.310 326 F HN 0.447 nan 8.300 nan 0.000 0.467 327 F N 0.510 120.141 119.950 -0.532 0.000 2.685 327 F HA 0.875 5.411 4.527 0.015 0.000 0.315 327 F C -1.109 174.531 175.800 -0.267 0.000 1.126 327 F CA -0.759 56.923 58.000 -0.529 0.000 0.950 327 F CB 1.610 40.581 39.000 -0.049 0.000 1.360 327 F HN 0.806 nan 8.300 nan 0.000 0.469 328 S N 0.796 116.698 115.700 0.336 0.000 2.570 328 S HA 0.889 5.367 4.470 0.015 0.000 0.270 328 S C -1.478 173.501 174.600 0.631 0.000 1.149 328 S CA -0.758 57.711 58.200 0.448 0.000 0.837 328 S CB 2.193 65.726 63.200 0.556 0.000 1.124 328 S HN 1.476 nan 8.310 nan 0.000 0.465 329 F N -1.095 119.153 119.950 0.496 0.000 2.668 329 F HA 0.872 5.408 4.527 0.016 0.000 0.309 329 F C -1.387 174.520 175.800 0.179 0.000 1.117 329 F CA -1.539 56.627 58.000 0.276 0.000 0.951 329 F CB 0.583 39.654 39.000 0.119 0.000 1.323 329 F HN 0.831 nan 8.300 nan 0.000 0.451 330 Y N -0.564 119.839 120.300 0.172 0.000 2.570 330 Y HA 0.780 5.339 4.550 0.015 0.000 0.345 330 Y C -0.808 175.132 175.900 0.067 0.000 1.014 330 Y CA -1.626 56.454 58.100 -0.034 0.000 1.063 330 Y CB 1.628 39.873 38.460 -0.358 0.000 1.272 330 Y HN 0.823 nan 8.280 nan 0.000 0.477 331 S N 4.251 120.071 115.700 0.201 0.000 2.448 331 S HA 0.534 5.012 4.470 0.015 0.000 0.320 331 S C -1.418 173.266 174.600 0.139 0.000 1.071 331 S CA -0.672 57.579 58.200 0.086 0.000 1.113 331 S CB 0.164 63.403 63.200 0.065 0.000 0.972 331 S HN 0.772 nan 8.310 nan 0.000 0.465 332 L N 7.702 128.938 121.223 0.022 0.000 2.492 332 L HA 0.574 4.923 4.340 0.015 0.000 0.258 332 L C -2.898 173.769 176.870 -0.338 0.000 1.028 332 L CA -1.664 53.055 54.840 -0.202 0.000 0.900 332 L CB 1.827 43.717 42.059 -0.282 0.000 1.191 332 L HN 0.496 nan 8.230 nan 0.000 0.459 333 P HA 0.412 nan 4.420 nan 0.000 0.280 333 P C -1.107 176.012 177.300 -0.302 0.000 1.272 333 P CA -0.281 62.580 63.100 -0.398 0.000 0.819 333 P CB 0.896 32.457 31.700 -0.230 0.000 1.122 334 F N -1.072 118.702 119.950 -0.293 0.000 2.443 334 F HA 0.296 4.831 4.527 0.013 0.000 0.335 334 F C 1.325 177.078 175.800 -0.078 0.000 1.104 334 F CA -0.862 57.018 58.000 -0.200 0.000 1.013 334 F CB 1.767 40.662 39.000 -0.175 0.000 1.136 334 F HN 0.079 nan 8.300 nan 0.000 0.470 335 T N 4.201 118.864 114.554 0.182 0.000 2.913 335 T HA 0.441 4.799 4.350 0.015 0.000 0.297 335 T C -0.293 174.501 174.700 0.158 0.000 1.029 335 T CA -0.044 62.130 62.100 0.123 0.000 1.104 335 T CB 0.286 69.206 68.868 0.087 0.000 0.964 335 T HN 0.305 nan 8.240 nan 0.000 0.532 336 I N 4.599 125.248 120.570 0.131 0.000 2.406 336 I HA 0.400 4.578 4.170 0.015 0.000 0.290 336 I C -0.437 175.733 176.117 0.088 0.000 0.999 336 I CA -0.695 60.691 61.300 0.143 0.000 1.124 336 I CB 1.580 39.675 38.000 0.158 0.000 1.289 336 I HN 0.392 nan 8.210 nan 0.000 0.441 337 L N 6.061 127.323 121.223 0.065 0.000 2.358 337 L HA 0.542 4.891 4.340 0.015 0.000 0.268 337 L C 0.981 177.858 176.870 0.010 0.000 1.032 337 L CA -0.534 54.321 54.840 0.025 0.000 0.805 337 L CB 0.703 42.761 42.059 -0.002 0.000 1.253 337 L HN 0.659 nan 8.230 nan 0.000 0.452 338 N N -0.422 118.276 118.700 -0.003 0.000 2.946 338 N HA -0.231 4.518 4.740 0.015 0.000 0.228 338 N C 0.049 175.548 175.510 -0.018 0.000 0.873 338 N CA 1.043 54.083 53.050 -0.017 0.000 1.029 338 N CB -0.955 37.515 38.487 -0.029 0.000 1.047 338 N HN 0.751 nan 8.380 nan 0.000 0.612 339 N N 1.735 120.433 118.700 -0.002 0.000 2.422 339 N HA 0.184 4.932 4.740 0.015 0.000 0.264 339 N C 0.883 176.374 175.510 -0.031 0.000 1.063 339 N CA 0.409 53.456 53.050 -0.006 0.000 0.959 339 N CB 0.803 39.320 38.487 0.050 0.000 1.087 339 N HN 0.096 nan 8.380 nan 0.000 0.483 340 T N 2.648 117.166 114.554 -0.061 0.000 2.881 340 T HA -0.103 4.256 4.350 0.015 0.000 0.270 340 T C 1.534 176.153 174.700 -0.136 0.000 1.068 340 T CA 1.125 63.177 62.100 -0.081 0.000 1.131 340 T CB 0.394 69.214 68.868 -0.079 0.000 0.871 340 T HN 0.496 nan 8.240 nan 0.000 0.479 341 K N -0.597 119.668 120.400 -0.225 0.000 2.335 341 K HA 0.151 4.480 4.320 0.015 0.000 0.195 341 K C -0.589 175.638 176.600 -0.621 0.000 1.058 341 K CA 0.266 56.266 56.287 -0.478 0.000 0.988 341 K CB 0.562 32.641 32.500 -0.701 0.000 0.880 341 K HN 0.380 nan 8.250 nan 0.000 0.513 342 Y N -0.272 120.014 120.300 -0.023 0.000 2.477 342 Y HA 0.286 4.843 4.550 0.013 0.000 0.347 342 Y C 0.559 176.456 175.900 -0.006 0.000 0.981 342 Y CA -1.045 57.045 58.100 -0.017 0.000 1.033 342 Y CB 1.883 40.330 38.460 -0.022 0.000 1.245 342 Y HN -0.304 nan 8.280 nan 0.000 0.455 343 K N 0.782 121.281 120.400 0.165 0.000 2.391 343 K HA 0.162 4.491 4.320 0.015 0.000 0.197 343 K C -0.864 175.792 176.600 0.093 0.000 1.087 343 K CA 0.373 56.719 56.287 0.099 0.000 1.012 343 K CB 0.425 32.962 32.500 0.062 0.000 0.925 343 K HN 0.877 nan 8.250 nan 0.000 0.547 344 D N -0.435 120.019 120.400 0.089 0.000 2.661 344 D HA 0.401 5.050 4.640 0.015 0.000 0.228 344 D C -1.146 175.136 176.300 -0.030 0.000 1.183 344 D CA -0.769 53.252 54.000 0.035 0.000 0.844 344 D CB 1.493 42.299 40.800 0.010 0.000 1.555 344 D HN -0.184 nan 8.370 nan 0.000 0.453 345 L N 1.229 122.404 121.223 -0.081 0.000 2.377 345 L HA 0.711 5.060 4.340 0.015 0.000 0.270 345 L C -0.044 176.647 176.870 -0.299 0.000 0.991 345 L CA -0.188 54.526 54.840 -0.210 0.000 0.851 345 L CB 1.473 43.392 42.059 -0.232 0.000 1.218 345 L HN 0.709 nan 8.230 nan 0.000 0.420 346 G N 6.174 114.806 108.800 -0.279 0.000 2.361 346 G HA2 0.473 4.442 3.960 0.015 0.000 0.260 346 G HA3 0.473 4.442 3.960 0.015 0.000 0.260 346 G C -0.461 174.185 174.900 -0.422 0.000 1.261 346 G CA -0.206 44.717 45.100 -0.295 0.000 0.897 346 G HN 0.616 nan 8.290 nan 0.000 0.499 347 I N 1.611 121.885 120.570 -0.494 0.000 2.509 347 I HA 0.543 4.722 4.170 0.015 0.000 0.293 347 I C 0.509 176.270 176.117 -0.594 0.000 1.020 347 I CA -0.933 59.968 61.300 -0.666 0.000 1.088 347 I CB 2.598 40.035 38.000 -0.938 0.000 1.267 347 I HN 0.521 nan 8.210 nan 0.000 0.430 348 G N 4.942 113.303 108.800 -0.732 0.000 2.557 348 G HA2 0.611 4.580 3.960 0.015 0.000 0.310 348 G HA3 0.611 4.580 3.960 0.015 0.000 0.310 348 G C -1.498 172.715 174.900 -1.145 0.000 1.328 348 G CA -0.281 44.355 45.100 -0.772 0.000 0.945 348 G HN 0.358 nan 8.290 nan 0.000 0.494 349 Y N 1.867 121.585 120.300 -0.971 0.000 2.328 349 Y HA 0.372 4.932 4.550 0.015 0.000 0.337 349 Y C 0.420 175.877 175.900 -0.739 0.000 1.008 349 Y CA -1.077 56.479 58.100 -0.906 0.000 1.129 349 Y CB 1.840 39.717 38.460 -0.973 0.000 1.185 349 Y HN 0.449 nan 8.280 nan 0.000 0.476 350 L N 4.441 125.414 121.223 -0.417 0.000 2.499 350 L HA 0.021 4.370 4.340 0.015 0.000 0.273 350 L C -0.415 176.664 176.870 0.348 0.000 1.195 350 L CA 0.285 55.167 54.840 0.070 0.000 0.882 350 L CB -0.196 42.010 42.059 0.245 0.000 1.133 350 L HN 0.646 nan 8.230 nan 0.000 0.483 351 Y N 4.263 124.780 120.300 0.362 0.000 3.181 351 Y HA 0.351 4.910 4.550 0.015 0.000 0.405 351 Y C -0.416 175.719 175.900 0.391 0.000 1.202 351 Y CA -1.013 57.318 58.100 0.385 0.000 1.278 351 Y CB -0.116 38.655 38.460 0.519 0.000 1.305 351 Y HN 0.459 nan 8.280 nan 0.000 0.884 352 Y N 1.209 121.792 120.300 0.472 0.000 2.299 352 Y HA 0.366 4.925 4.550 0.015 0.000 0.326 352 Y C -0.633 175.495 175.900 0.380 0.000 1.164 352 Y CA -0.169 58.182 58.100 0.418 0.000 1.234 352 Y CB 0.263 38.870 38.460 0.245 0.000 1.219 352 Y HN 0.276 nan 8.280 nan 0.000 0.497 353 Y N -0.572 120.010 120.300 0.470 0.000 2.625 353 Y HA 0.946 5.505 4.550 0.015 0.000 0.338 353 Y C -1.457 174.698 175.900 0.426 0.000 1.123 353 Y CA -1.760 56.429 58.100 0.149 0.000 1.046 353 Y CB 1.259 39.828 38.460 0.182 0.000 1.299 353 Y HN 0.677 nan 8.280 nan 0.000 0.464 354 A N 1.235 124.196 122.820 0.236 0.000 2.594 354 A HA 0.800 5.128 4.320 0.015 0.000 0.295 354 A C -1.213 176.280 177.584 -0.152 0.000 1.071 354 A CA -0.308 51.651 52.037 -0.130 0.000 0.685 354 A CB 1.824 21.067 19.000 0.404 0.000 1.285 354 A HN 1.141 nan 8.150 nan 0.000 0.405 355 T N -0.439 113.823 114.554 -0.486 0.000 2.885 355 T HA 0.479 4.838 4.350 0.015 0.000 0.322 355 T C -0.741 173.716 174.700 -0.406 0.000 1.387 355 T CA 0.287 62.235 62.100 -0.253 0.000 1.041 355 T CB 1.438 70.261 68.868 -0.076 0.000 1.287 355 T HN 0.857 nan 8.240 nan 0.000 0.491 356 D N 1.955 122.034 120.400 -0.535 0.000 2.350 356 D HA 0.214 4.863 4.640 0.015 0.000 0.213 356 D C 1.880 177.967 176.300 -0.355 0.000 1.031 356 D CA 0.637 53.998 54.000 -1.065 0.000 0.861 356 D CB -0.325 39.944 40.800 -0.885 0.000 0.926 356 D HN 0.554 nan 8.370 nan 0.000 0.520 357 A N 1.525 124.291 122.820 -0.090 0.000 2.139 357 A HA -0.190 4.139 4.320 0.015 0.000 0.221 357 A C 1.499 179.225 177.584 0.237 0.000 1.159 357 A CA 1.860 53.941 52.037 0.075 0.000 0.662 357 A CB -0.427 18.633 19.000 0.101 0.000 0.796 357 A HN 0.461 nan 8.150 nan 0.000 0.463 358 D N -3.001 117.605 120.400 0.342 0.000 2.513 358 D HA 0.102 4.751 4.640 0.015 0.000 0.222 358 D C 1.080 177.695 176.300 0.526 0.000 1.210 358 D CA -0.431 53.875 54.000 0.510 0.000 0.825 358 D CB -0.914 40.145 40.800 0.431 0.000 1.037 358 D HN 0.453 nan 8.370 nan 0.000 0.506 359 F N 1.465 121.480 119.950 0.108 0.000 2.134 359 F HA -0.145 4.391 4.527 0.015 0.000 0.299 359 F C 2.618 178.397 175.800 -0.035 0.000 1.097 359 F CA 0.967 58.993 58.000 0.043 0.000 1.264 359 F CB 0.114 39.125 39.000 0.018 0.000 1.001 359 F HN -0.050 nan 8.300 nan 0.000 0.479 360 Q N -0.089 119.713 119.800 0.003 0.000 2.050 360 Q HA -0.154 4.194 4.340 0.015 0.000 0.202 360 Q C 0.285 176.152 176.000 -0.223 0.000 0.980 360 Q CA 0.938 56.612 55.803 -0.216 0.000 0.840 360 Q CB -0.402 28.076 28.738 -0.433 0.000 0.898 360 Q HN 0.256 nan 8.270 nan 0.000 0.424 361 F N 0.820 120.820 119.950 0.083 0.000 2.563 361 F HA 0.021 4.556 4.527 0.015 0.000 0.363 361 F C 1.306 177.130 175.800 0.040 0.000 1.123 361 F CA 0.204 58.239 58.000 0.059 0.000 1.307 361 F CB 0.384 39.425 39.000 0.068 0.000 1.115 361 F HN -0.199 nan 8.300 nan 0.000 0.592 362 K N 0.035 120.550 120.400 0.192 0.000 2.358 362 K HA 0.044 4.373 4.320 0.015 0.000 0.197 362 K C -0.365 176.279 176.600 0.073 0.000 1.025 362 K CA 0.112 56.451 56.287 0.087 0.000 1.104 362 K CB 0.240 32.765 32.500 0.042 0.000 0.855 362 K HN 0.485 nan 8.250 nan 0.000 0.531 363 D N 0.934 121.404 120.400 0.116 0.000 2.425 363 D HA 0.111 4.760 4.640 0.015 0.000 0.240 363 D C 0.402 176.779 176.300 0.129 0.000 1.080 363 D CA -0.216 53.837 54.000 0.088 0.000 0.836 363 D CB 1.380 42.226 40.800 0.077 0.000 1.125 363 D HN -0.105 nan 8.370 nan 0.000 0.525 364 R N 2.968 123.552 120.500 0.140 0.000 2.075 364 R HA -0.088 4.261 4.340 0.015 0.000 0.232 364 R C 0.975 177.475 176.300 0.333 0.000 1.126 364 R CA 1.180 57.415 56.100 0.226 0.000 0.963 364 R CB -0.001 30.439 30.300 0.233 0.000 0.858 364 R HN 0.316 nan 8.270 nan 0.000 0.435 365 F N 1.079 121.027 119.950 -0.003 0.000 2.797 365 F HA 0.101 4.637 4.527 0.015 0.000 0.302 365 F C 0.136 175.922 175.800 -0.023 0.000 1.130 365 F CA -0.604 57.391 58.000 -0.008 0.000 1.387 365 F CB -0.545 38.452 39.000 -0.006 0.000 1.107 365 F HN -0.006 nan 8.300 nan 0.000 0.577 366 D N 0.940 121.412 120.400 0.121 0.000 2.401 366 D HA 0.036 4.685 4.640 0.015 0.000 0.254 366 D C -1.705 174.557 176.300 -0.063 0.000 1.192 366 D CA -1.530 52.481 54.000 0.019 0.000 0.885 366 D CB 1.176 41.974 40.800 -0.004 0.000 1.147 366 D HN -0.069 nan 8.370 nan 0.000 0.478 367 P HA -0.219 nan 4.420 nan 0.000 0.216 367 P C 0.901 178.119 177.300 -0.138 0.000 1.154 367 P CA 1.576 64.624 63.100 -0.086 0.000 0.865 367 P CB 0.170 31.835 31.700 -0.057 0.000 0.789 368 K N -0.964 119.324 120.400 -0.188 0.000 2.097 368 K HA -0.038 4.291 4.320 0.015 0.000 0.205 368 K C 2.089 178.362 176.600 -0.545 0.000 1.050 368 K CA 1.437 57.550 56.287 -0.290 0.000 0.938 368 K CB -0.494 31.846 32.500 -0.266 0.000 0.718 368 K HN 0.076 nan 8.250 nan 0.000 0.442 369 A N 0.798 123.226 122.820 -0.652 0.000 1.897 369 A HA -0.088 4.240 4.320 0.015 0.000 0.215 369 A C 2.197 179.641 177.584 -0.233 0.000 1.181 369 A CA 1.606 53.182 52.037 -0.768 0.000 0.620 369 A CB -0.675 18.081 19.000 -0.407 0.000 0.821 369 A HN 0.183 nan 8.150 nan 0.000 0.443 370 T N -0.192 114.279 114.554 -0.137 0.000 2.777 370 T HA -0.124 4.235 4.350 0.015 0.000 0.266 370 T C 1.970 176.650 174.700 -0.033 0.000 1.040 370 T CA 1.668 63.738 62.100 -0.049 0.000 1.141 370 T CB -0.177 68.640 68.868 -0.085 0.000 0.868 370 T HN 0.633 nan 8.240 nan 0.000 0.444 371 K N 1.342 121.699 120.400 -0.071 0.000 2.063 371 K HA -0.057 4.272 4.320 0.015 0.000 0.208 371 K C 2.336 178.937 176.600 0.002 0.000 1.048 371 K CA 1.373 57.637 56.287 -0.038 0.000 0.928 371 K CB -0.318 32.149 32.500 -0.056 0.000 0.713 371 K HN 0.276 nan 8.250 nan 0.000 0.442 372 A N 0.919 123.739 122.820 0.001 0.000 2.014 372 A HA -0.051 4.278 4.320 0.015 0.000 0.218 372 A C 2.049 179.709 177.584 0.127 0.000 1.163 372 A CA 0.867 52.957 52.037 0.088 0.000 0.652 372 A CB -0.380 18.732 19.000 0.186 0.000 0.808 372 A HN 0.409 nan 8.150 nan 0.000 0.449 373 L N -0.934 120.366 121.223 0.127 0.000 2.095 373 L HA -0.098 4.251 4.340 0.015 0.000 0.204 373 L C 2.577 179.541 176.870 0.157 0.000 1.080 373 L CA 1.688 56.630 54.840 0.171 0.000 0.759 373 L CB -0.276 41.904 42.059 0.202 0.000 0.914 373 L HN 0.477 nan 8.230 nan 0.000 0.439 374 K N -0.733 119.736 120.400 0.115 0.000 2.002 374 K HA -0.258 4.071 4.320 0.015 0.000 0.209 374 K C 2.062 178.720 176.600 0.097 0.000 1.048 374 K CA 2.156 58.509 56.287 0.110 0.000 0.930 374 K CB -0.311 32.224 32.500 0.059 0.000 0.714 374 K HN 0.225 nan 8.250 nan 0.000 0.438 375 T N 0.057 114.649 114.554 0.064 0.000 2.759 375 T HA -0.185 4.174 4.350 0.015 0.000 0.269 375 T C 1.986 176.711 174.700 0.043 0.000 1.042 375 T CA 1.656 63.780 62.100 0.041 0.000 1.140 375 T CB -0.199 68.685 68.868 0.028 0.000 0.864 375 T HN 0.223 nan 8.240 nan 0.000 0.455 376 R N 0.450 120.991 120.500 0.069 0.000 2.062 376 R HA 0.214 4.562 4.340 0.015 0.000 0.229 376 R C 2.514 178.846 176.300 0.054 0.000 1.128 376 R CA 1.441 57.582 56.100 0.068 0.000 0.960 376 R CB -0.993 29.361 30.300 0.091 0.000 0.855 376 R HN 0.501 nan 8.270 nan 0.000 0.432 377 L N -0.770 120.503 121.223 0.083 0.000 2.093 377 L HA -0.191 4.158 4.340 0.015 0.000 0.208 377 L C 2.466 179.256 176.870 -0.133 0.000 1.085 377 L CA 1.148 55.991 54.840 0.006 0.000 0.755 377 L CB -0.467 41.716 42.059 0.206 0.000 0.904 377 L HN 0.268 nan 8.230 nan 0.000 0.435 378 C N -0.020 119.281 119.300 0.002 0.000 2.410 378 C HA -0.144 4.325 4.460 0.015 0.000 0.281 378 C C 2.635 177.595 174.990 -0.051 0.000 1.318 378 C CA 0.764 59.778 59.018 -0.007 0.000 1.776 378 C CB -0.788 26.972 27.740 0.033 0.000 1.942 378 C HN 0.511 nan 8.230 nan 0.000 0.508 379 E N 0.312 120.486 120.200 -0.045 0.000 2.051 379 E HA -0.085 4.274 4.350 0.015 0.000 0.189 379 E C 2.121 178.705 176.600 -0.027 0.000 0.979 379 E CA 0.813 57.198 56.400 -0.026 0.000 0.803 379 E CB -0.155 29.541 29.700 -0.005 0.000 0.761 379 E HN 0.581 nan 8.360 nan 0.000 0.451 380 L N 0.529 121.708 121.223 -0.073 0.000 1.976 380 L HA -0.220 4.128 4.340 0.015 0.000 0.209 380 L C 2.371 178.921 176.870 -0.534 0.000 1.071 380 L CA 1.018 55.784 54.840 -0.122 0.000 0.746 380 L CB -0.278 41.773 42.059 -0.014 0.000 0.890 380 L HN 0.125 nan 8.230 nan 0.000 0.432 381 I N -1.713 118.472 120.570 -0.643 0.000 2.394 381 I HA -0.284 3.895 4.170 0.015 0.000 0.251 381 I C 2.259 178.022 176.117 -0.590 0.000 1.136 381 I CA 1.103 61.894 61.300 -0.847 0.000 1.425 381 I CB -0.534 36.704 38.000 -1.271 0.000 1.079 381 I HN 0.131 nan 8.210 nan 0.000 0.425 382 Y N 1.961 121.992 120.300 -0.450 0.000 2.053 382 Y HA -0.377 4.182 4.550 0.014 0.000 0.277 382 Y C 2.281 177.966 175.900 -0.359 0.000 1.159 382 Y CA 2.121 60.026 58.100 -0.325 0.000 1.125 382 Y CB -0.487 37.849 38.460 -0.206 0.000 0.969 382 Y HN 0.205 nan 8.280 nan 0.000 0.492 383 D N -0.090 120.164 120.400 -0.242 0.000 2.158 383 D HA -0.215 4.434 4.640 0.015 0.000 0.197 383 D C 2.263 178.317 176.300 -0.411 0.000 0.995 383 D CA 1.413 55.255 54.000 -0.263 0.000 0.846 383 D CB -0.688 40.082 40.800 -0.050 0.000 0.941 383 D HN 0.506 nan 8.370 nan 0.000 0.456 384 A N 0.279 122.703 122.820 -0.659 0.000 1.883 384 A HA -0.237 4.091 4.320 0.015 0.000 0.217 384 A C 2.556 179.630 177.584 -0.850 0.000 1.186 384 A CA 1.558 53.179 52.037 -0.694 0.000 0.624 384 A CB -1.076 17.359 19.000 -0.941 0.000 0.822 384 A HN 0.379 nan 8.150 nan 0.000 0.444 385 C N -1.004 117.703 119.300 -0.988 0.000 2.413 385 C HA -0.124 4.345 4.460 0.015 0.000 0.276 385 C C 2.568 177.176 174.990 -0.637 0.000 1.248 385 C CA 1.114 59.565 59.018 -0.945 0.000 1.742 385 C CB -1.454 25.793 27.740 -0.821 0.000 2.017 385 C HN 0.630 nan 8.230 nan 0.000 0.481 386 I N 0.532 120.764 120.570 -0.564 0.000 2.226 386 I HA -0.209 3.969 4.170 0.015 0.000 0.245 386 I C 2.317 178.286 176.117 -0.247 0.000 1.100 386 I CA 1.614 62.687 61.300 -0.379 0.000 1.374 386 I CB -0.427 37.374 38.000 -0.332 0.000 1.057 386 I HN 0.273 nan 8.210 nan 0.000 0.413 387 L N -0.108 120.988 121.223 -0.213 0.000 2.141 387 L HA -0.175 4.174 4.340 0.015 0.000 0.209 387 L C 2.613 179.527 176.870 0.074 0.000 1.094 387 L CA 1.226 56.063 54.840 -0.004 0.000 0.763 387 L CB -0.620 41.484 42.059 0.075 0.000 0.908 387 L HN 0.263 nan 8.230 nan 0.000 0.437 388 A N 0.015 122.705 122.820 -0.218 0.000 1.898 388 A HA -0.197 4.132 4.320 0.015 0.000 0.214 388 A C 2.325 179.782 177.584 -0.212 0.000 1.183 388 A CA 1.510 53.362 52.037 -0.309 0.000 0.622 388 A CB -0.347 18.363 19.000 -0.483 0.000 0.824 388 A HN 0.293 nan 8.150 nan 0.000 0.444 389 K N 0.067 120.322 120.400 -0.241 0.000 2.044 389 K HA -0.248 4.081 4.320 0.015 0.000 0.210 389 K C 1.654 178.188 176.600 -0.111 0.000 1.049 389 K CA 2.025 58.200 56.287 -0.188 0.000 0.927 389 K CB -0.268 32.104 32.500 -0.214 0.000 0.713 389 K HN 0.379 nan 8.250 nan 0.000 0.443 390 N N 0.246 118.902 118.700 -0.074 0.000 2.205 390 N HA -0.128 4.621 4.740 0.015 0.000 0.186 390 N C 0.727 176.262 175.510 0.042 0.000 1.015 390 N CA 1.387 54.433 53.050 -0.006 0.000 0.862 390 N CB -0.217 38.289 38.487 0.031 0.000 0.986 390 N HN 0.353 nan 8.380 nan 0.000 0.429 391 A N 0.477 123.329 122.820 0.053 0.000 2.579 391 A HA 0.188 4.517 4.320 0.015 0.000 0.273 391 A C 0.184 177.773 177.584 0.009 0.000 1.363 391 A CA -0.367 51.729 52.037 0.099 0.000 0.953 391 A CB -0.515 18.584 19.000 0.166 0.000 1.034 391 A HN 0.274 nan 8.150 nan 0.000 0.536 392 N N -0.829 117.855 118.700 -0.026 0.000 2.732 392 N HA -0.163 4.585 4.740 0.015 0.000 0.250 392 N C -0.047 175.392 175.510 -0.119 0.000 1.097 392 N CA 1.376 54.391 53.050 -0.059 0.000 0.812 392 N CB -1.564 36.905 38.487 -0.030 0.000 1.148 392 N HN 0.573 nan 8.380 nan 0.000 0.572 393 M N 0.960 120.467 119.600 -0.155 0.000 2.239 393 M HA 0.066 4.554 4.480 0.015 0.000 0.348 393 M C 0.999 177.155 176.300 -0.240 0.000 1.239 393 M CA 0.665 55.826 55.300 -0.230 0.000 1.114 393 M CB 0.389 32.823 32.600 -0.276 0.000 1.641 393 M HN -0.069 nan 8.290 nan 0.000 0.453 394 D N 1.194 121.421 120.400 -0.289 0.000 2.366 394 D HA 0.167 4.816 4.640 0.015 0.000 0.205 394 D C 0.153 176.269 176.300 -0.307 0.000 1.022 394 D CA 0.562 54.391 54.000 -0.285 0.000 0.868 394 D CB 1.021 41.629 40.800 -0.320 0.000 0.953 394 D HN 0.367 nan 8.370 nan 0.000 0.514 395 V N 0.230 119.929 119.914 -0.359 0.000 3.000 395 V HA 0.424 4.553 4.120 0.015 0.000 0.300 395 V C -2.154 173.721 176.094 -0.364 0.000 1.251 395 V CA -0.937 61.145 62.300 -0.364 0.000 0.972 395 V CB 2.604 34.149 31.823 -0.464 0.000 1.065 395 V HN -0.112 nan 8.190 nan 0.000 0.431 396 F N 5.502 125.186 119.950 -0.443 0.000 2.403 396 F HA 0.581 5.116 4.527 0.014 0.000 0.355 396 F C 0.244 175.928 175.800 -0.194 0.000 1.119 396 F CA -0.291 57.467 58.000 -0.402 0.000 1.007 396 F CB 1.302 40.059 39.000 -0.406 0.000 1.194 396 F HN 0.618 nan 8.300 nan 0.000 0.443 397 N N 4.370 122.771 118.700 -0.499 0.000 2.419 397 N HA 0.680 5.429 4.740 0.015 0.000 0.264 397 N C -1.001 174.488 175.510 -0.034 0.000 1.031 397 N CA -0.448 52.481 53.050 -0.201 0.000 0.951 397 N CB 1.265 39.489 38.487 -0.438 0.000 1.101 397 N HN 0.593 nan 8.380 nan 0.000 0.488 398 A N 2.165 125.096 122.820 0.185 0.000 2.469 398 A HA 0.715 5.044 4.320 0.015 0.000 0.299 398 A C -0.929 176.687 177.584 0.054 0.000 1.098 398 A CA -0.542 51.560 52.037 0.108 0.000 0.737 398 A CB 0.965 19.966 19.000 0.002 0.000 1.312 398 A HN 0.493 nan 8.150 nan 0.000 0.414 399 L N -0.434 120.802 121.223 0.021 0.000 2.492 399 L HA 0.533 4.882 4.340 0.015 0.000 0.263 399 L C 1.937 178.757 176.870 -0.083 0.000 1.062 399 L CA 0.286 55.096 54.840 -0.050 0.000 0.817 399 L CB 1.123 43.151 42.059 -0.051 0.000 1.441 399 L HN 0.907 nan 8.230 nan 0.000 0.493 400 T N -4.232 110.282 114.554 -0.067 0.000 3.081 400 T HA 0.053 4.412 4.350 0.015 0.000 0.255 400 T C 0.826 175.500 174.700 -0.044 0.000 1.113 400 T CA 0.261 62.321 62.100 -0.067 0.000 1.082 400 T CB -0.435 68.421 68.868 -0.020 0.000 0.939 400 T HN 0.561 nan 8.240 nan 0.000 0.506 401 S N 1.175 116.864 115.700 -0.018 0.000 2.587 401 S HA 0.283 4.762 4.470 0.015 0.000 0.260 401 S C 0.301 174.857 174.600 -0.073 0.000 1.353 401 S CA -0.692 57.473 58.200 -0.058 0.000 0.995 401 S CB 0.149 63.314 63.200 -0.058 0.000 0.912 401 S HN 0.734 nan 8.310 nan 0.000 0.568 402 Q N -0.452 119.205 119.800 -0.240 0.000 0.711 402 Q HA -0.198 4.151 4.340 0.015 0.000 0.342 402 Q C 0.021 176.111 176.000 0.150 0.000 1.068 402 Q CA 1.027 56.616 55.803 -0.358 0.000 0.397 402 Q CB -1.188 27.433 28.738 -0.194 0.000 5.352 402 Q HN 0.856 nan 8.270 nan 0.000 0.379 403 D N -0.147 120.528 120.400 0.459 0.000 2.348 403 D HA -0.053 4.596 4.640 0.015 0.000 0.216 403 D C 1.135 177.572 176.300 0.228 0.000 0.970 403 D CA 0.590 54.850 54.000 0.434 0.000 0.889 403 D CB -0.274 40.885 40.800 0.599 0.000 0.912 403 D HN 0.261 nan 8.370 nan 0.000 0.524 404 N N 0.759 119.573 118.700 0.190 0.000 2.111 404 N HA -0.183 4.566 4.740 0.015 0.000 0.197 404 N C 1.676 176.683 175.510 -0.838 0.000 1.011 404 N CA 1.181 53.993 53.050 -0.396 0.000 0.880 404 N CB -0.860 37.492 38.487 -0.225 0.000 1.031 404 N HN 0.149 nan 8.380 nan 0.000 0.444 405 T N 1.504 115.833 114.554 -0.374 0.000 2.792 405 T HA -0.140 4.219 4.350 0.015 0.000 0.268 405 T C 1.987 176.499 174.700 -0.313 0.000 1.059 405 T CA 0.749 62.667 62.100 -0.303 0.000 1.136 405 T CB -0.201 68.586 68.868 -0.135 0.000 0.846 405 T HN 0.216 nan 8.240 nan 0.000 0.489 406 L N 0.140 121.200 121.223 -0.272 0.000 2.027 406 L HA -0.050 4.299 4.340 0.015 0.000 0.206 406 L C 2.257 179.067 176.870 -0.100 0.000 1.074 406 L CA 1.697 56.465 54.840 -0.120 0.000 0.745 406 L CB -0.446 41.635 42.059 0.037 0.000 0.898 406 L HN 0.441 nan 8.230 nan 0.000 0.433 407 F N -2.186 117.737 119.950 -0.046 0.000 2.317 407 F HA 0.071 4.607 4.527 0.014 0.000 0.293 407 F C 2.094 177.862 175.800 -0.053 0.000 1.085 407 F CA 0.105 58.072 58.000 -0.054 0.000 1.390 407 F CB -1.123 37.828 39.000 -0.081 0.000 1.077 407 F HN -0.187 nan 8.300 nan 0.000 0.517 408 L N 1.013 121.951 121.223 -0.475 0.000 2.077 408 L HA -0.367 3.981 4.340 0.015 0.000 0.231 408 L C 2.067 179.009 176.870 0.121 0.000 1.100 408 L CA 2.218 56.902 54.840 -0.260 0.000 0.819 408 L CB -1.014 40.798 42.059 -0.411 0.000 0.913 408 L HN 0.182 nan 8.230 nan 0.000 0.446 409 D N -0.539 119.883 120.400 0.038 0.000 2.097 409 D HA -0.150 4.499 4.640 0.015 0.000 0.197 409 D C 1.677 178.038 176.300 0.101 0.000 0.984 409 D CA 1.463 55.505 54.000 0.071 0.000 0.826 409 D CB -0.212 40.600 40.800 0.020 0.000 0.973 409 D HN 0.429 nan 8.370 nan 0.000 0.460 410 D N -0.335 120.123 120.400 0.097 0.000 2.350 410 D HA -0.031 4.618 4.640 0.015 0.000 0.216 410 D C 0.938 177.313 176.300 0.125 0.000 0.968 410 D CA 0.535 54.586 54.000 0.086 0.000 0.894 410 D CB 0.112 40.951 40.800 0.065 0.000 0.909 410 D HN 0.225 nan 8.370 nan 0.000 0.520 411 L N 0.184 121.548 121.223 0.235 0.000 2.872 411 L HA 0.208 4.557 4.340 0.015 0.000 0.245 411 L C 0.177 177.163 176.870 0.194 0.000 1.211 411 L CA -0.208 54.803 54.840 0.284 0.000 1.013 411 L CB 0.176 42.510 42.059 0.459 0.000 1.326 411 L HN -0.095 nan 8.230 nan 0.000 0.525 412 K N -1.233 119.245 120.400 0.129 0.000 3.341 412 K HA -0.209 4.120 4.320 0.015 0.000 0.305 412 K C -0.288 176.295 176.600 -0.027 0.000 1.270 412 K CA 0.745 57.040 56.287 0.012 0.000 0.897 412 K CB -2.360 30.096 32.500 -0.072 0.000 1.264 412 K HN 0.155 nan 8.250 nan 0.000 0.468 413 F N 2.245 122.206 119.950 0.017 0.000 2.556 413 F HA 0.208 4.744 4.527 0.016 0.000 0.344 413 F C 1.837 177.623 175.800 -0.022 0.000 1.255 413 F CA 0.525 58.528 58.000 0.004 0.000 1.091 413 F CB 0.186 39.197 39.000 0.018 0.000 1.325 413 F HN 0.082 nan 8.300 nan 0.000 0.627 414 G N 3.821 112.670 108.800 0.081 0.000 2.636 414 G HA2 0.296 4.265 3.960 0.015 0.000 0.246 414 G HA3 0.296 4.265 3.960 0.015 0.000 0.246 414 G C -2.552 172.360 174.900 0.019 0.000 1.216 414 G CA -1.197 43.938 45.100 0.058 0.000 0.854 414 G HN 0.257 nan 8.290 nan 0.000 0.572 415 P HA 0.255 nan 4.420 nan 0.000 0.268 415 P C 0.191 177.449 177.300 -0.071 0.000 1.208 415 P CA 0.203 63.289 63.100 -0.023 0.000 0.777 415 P CB 0.922 32.630 31.700 0.013 0.000 0.875 416 G N 1.294 110.009 108.800 -0.142 0.000 2.702 416 G HA2 0.297 4.266 3.960 0.015 0.000 0.295 416 G HA3 0.297 4.266 3.960 0.015 0.000 0.295 416 G C 0.461 175.284 174.900 -0.127 0.000 1.446 416 G CA -0.484 44.532 45.100 -0.140 0.000 0.983 416 G HN 0.437 nan 8.290 nan 0.000 0.520 417 D N 2.353 122.725 120.400 -0.046 0.000 2.178 417 D HA -0.045 4.604 4.640 0.015 0.000 0.201 417 D C 1.388 177.520 176.300 -0.280 0.000 0.980 417 D CA 0.835 54.769 54.000 -0.110 0.000 0.842 417 D CB -0.489 40.325 40.800 0.024 0.000 0.948 417 D HN 0.508 nan 8.370 nan 0.000 0.472 418 G N -0.918 107.807 108.800 -0.125 0.000 2.527 418 G HA2 0.414 4.382 3.960 0.015 0.000 0.248 418 G HA3 0.414 4.382 3.960 0.015 0.000 0.248 418 G C -0.870 173.957 174.900 -0.120 0.000 1.231 418 G CA -0.540 44.556 45.100 -0.008 0.000 0.838 418 G HN 0.110 nan 8.290 nan 0.000 0.570 419 F N -0.612 119.517 119.950 0.299 0.000 2.579 419 F HA 0.532 5.069 4.527 0.015 0.000 0.324 419 F C 0.120 175.996 175.800 0.127 0.000 1.058 419 F CA -0.917 57.185 58.000 0.170 0.000 0.944 419 F CB 2.347 41.404 39.000 0.096 0.000 1.245 419 F HN 0.127 nan 8.300 nan 0.000 0.477 420 L N 2.377 123.658 121.223 0.098 0.000 2.356 420 L HA 0.480 4.829 4.340 0.015 0.000 0.277 420 L C -1.277 175.434 176.870 -0.265 0.000 0.996 420 L CA -0.437 54.316 54.840 -0.145 0.000 0.822 420 L CB 1.537 43.322 42.059 -0.457 0.000 1.256 420 L HN 0.737 nan 8.230 nan 0.000 0.413 421 N N 4.664 123.198 118.700 -0.278 0.000 2.444 421 N HA 0.403 5.152 4.740 0.015 0.000 0.262 421 N C -1.351 173.755 175.510 -0.674 0.000 0.974 421 N CA -0.550 52.259 53.050 -0.402 0.000 0.933 421 N CB 1.355 39.662 38.487 -0.301 0.000 1.137 421 N HN 0.269 nan 8.380 nan 0.000 0.498 422 F N 2.460 122.140 119.950 -0.451 0.000 2.410 422 F HA 0.361 4.896 4.527 0.015 0.000 0.348 422 F C 0.003 175.408 175.800 -0.659 0.000 1.106 422 F CA -0.370 57.399 58.000 -0.386 0.000 1.163 422 F CB 0.358 39.240 39.000 -0.196 0.000 1.129 422 F HN 0.355 nan 8.300 nan 0.000 0.516 423 Y N 2.211 122.347 120.300 -0.274 0.000 2.598 423 Y HA 0.739 5.298 4.550 0.014 0.000 0.340 423 Y C -0.600 175.060 175.900 -0.400 0.000 1.038 423 Y CA -1.247 56.536 58.100 -0.529 0.000 1.100 423 Y CB 1.725 39.452 38.460 -1.223 0.000 1.281 423 Y HN 0.271 nan 8.280 nan 0.000 0.488 424 L N 2.282 123.502 121.223 -0.005 0.000 2.404 424 L HA 0.345 4.694 4.340 0.015 0.000 0.272 424 L C -1.316 175.776 176.870 0.371 0.000 0.980 424 L CA -0.552 54.392 54.840 0.174 0.000 0.836 424 L CB 1.552 43.706 42.059 0.157 0.000 1.238 424 L HN 0.504 nan 8.230 nan 0.000 0.408 425 F N 4.821 125.011 119.950 0.400 0.000 2.420 425 F HA 0.239 4.775 4.527 0.015 0.000 0.352 425 F C 1.214 177.222 175.800 0.346 0.000 1.108 425 F CA 0.054 58.314 58.000 0.433 0.000 1.162 425 F CB 0.369 39.631 39.000 0.437 0.000 1.118 425 F HN 0.706 nan 8.300 nan 0.000 0.510 426 N N 5.574 124.066 118.700 -0.346 0.000 2.696 426 N HA -0.299 4.450 4.740 0.015 0.000 0.256 426 N C -1.876 173.776 175.510 0.236 0.000 1.031 426 N CA 0.636 53.585 53.050 -0.169 0.000 0.730 426 N CB -0.876 37.466 38.487 -0.242 0.000 0.894 426 N HN 0.777 nan 8.380 nan 0.000 0.544 427 Y N -0.361 119.960 120.300 0.035 0.000 2.393 427 Y HA 0.269 4.828 4.550 0.015 0.000 0.320 427 Y C -0.835 175.075 175.900 0.017 0.000 1.241 427 Y CA -0.826 57.303 58.100 0.049 0.000 1.122 427 Y CB 0.886 39.393 38.460 0.078 0.000 1.322 427 Y HN 0.098 nan 8.280 nan 0.000 0.441 428 R N 3.209 123.624 120.500 -0.142 0.000 2.349 428 R HA 0.879 5.228 4.340 0.015 0.000 0.299 428 R C -0.987 175.356 176.300 0.071 0.000 1.027 428 R CA -0.473 55.598 56.100 -0.048 0.000 0.958 428 R CB 1.364 31.588 30.300 -0.126 0.000 1.047 428 R HN 0.592 nan 8.270 nan 0.000 0.468 429 A N 2.585 125.467 122.820 0.103 0.000 2.520 429 A HA 0.355 4.684 4.320 0.015 0.000 0.298 429 A C -0.957 176.652 177.584 0.042 0.000 1.051 429 A CA -0.893 51.212 52.037 0.112 0.000 0.690 429 A CB 1.303 20.392 19.000 0.148 0.000 1.281 429 A HN 0.602 nan 8.150 nan 0.000 0.402 430 K N 1.420 121.836 120.400 0.027 0.000 2.436 430 K HA 0.243 4.572 4.320 0.015 0.000 0.275 430 K C -2.350 174.252 176.600 0.003 0.000 0.999 430 K CA -1.184 55.108 56.287 0.008 0.000 0.980 430 K CB 0.245 32.746 32.500 0.001 0.000 0.919 430 K HN 0.327 nan 8.250 nan 0.000 0.484 431 P HA -0.044 nan 4.420 nan 0.000 0.252 431 P C -0.521 176.775 177.300 -0.006 0.000 1.183 431 P CA 0.499 63.597 63.100 -0.003 0.000 0.973 431 P CB -0.026 31.675 31.700 0.002 0.000 0.990 432 I N 2.311 122.872 120.570 -0.014 0.000 2.696 432 I HA 0.053 4.231 4.170 0.015 0.000 0.284 432 I C 1.365 177.475 176.117 -0.011 0.000 1.129 432 I CA -0.228 61.060 61.300 -0.019 0.000 1.410 432 I CB 0.555 38.528 38.000 -0.046 0.000 1.399 432 I HN 0.270 nan 8.210 nan 0.000 0.579 433 T N 1.761 116.318 114.554 0.004 0.000 2.926 433 T HA 0.157 4.516 4.350 0.015 0.000 0.307 433 T C 1.042 175.748 174.700 0.009 0.000 1.059 433 T CA -0.316 61.795 62.100 0.020 0.000 1.122 433 T CB 1.339 70.236 68.868 0.048 0.000 0.972 433 T HN 0.835 nan 8.240 nan 0.000 0.545 434 G N -0.247 108.568 108.800 0.025 0.000 2.796 434 G HA2 0.458 4.427 3.960 0.015 0.000 0.210 434 G HA3 0.458 4.427 3.960 0.015 0.000 0.210 434 G C 1.097 176.021 174.900 0.040 0.000 1.146 434 G CA -0.013 45.111 45.100 0.040 0.000 0.779 434 G HN 1.851 nan 8.290 nan 0.000 0.535 435 G N -0.616 108.205 108.800 0.036 0.000 2.131 435 G HA2 -0.203 3.766 3.960 0.015 0.000 0.223 435 G HA3 -0.203 3.766 3.960 0.015 0.000 0.223 435 G C 0.056 174.973 174.900 0.028 0.000 0.990 435 G CA 0.136 45.251 45.100 0.025 0.000 0.671 435 G HN 0.466 nan 8.290 nan 0.000 0.521 436 L N -0.118 121.132 121.223 0.046 0.000 2.342 436 L HA 0.525 4.874 4.340 0.015 0.000 0.271 436 L C 0.486 177.381 176.870 0.043 0.000 1.008 436 L CA -1.122 53.752 54.840 0.057 0.000 0.818 436 L CB 1.656 43.769 42.059 0.091 0.000 1.296 436 L HN 0.151 nan 8.230 nan 0.000 0.427 437 N N 1.471 120.196 118.700 0.041 0.000 2.463 437 N HA 0.235 4.984 4.740 0.015 0.000 0.270 437 N C -1.784 173.745 175.510 0.031 0.000 1.205 437 N CA -1.176 51.893 53.050 0.032 0.000 0.974 437 N CB 0.834 39.338 38.487 0.027 0.000 1.197 437 N HN 0.370 nan 8.380 nan 0.000 0.504 438 P HA -0.219 nan 4.420 nan 0.000 0.219 438 P C -0.285 177.028 177.300 0.023 0.000 1.151 438 P CA 1.467 64.578 63.100 0.018 0.000 0.850 438 P CB 0.015 31.725 31.700 0.017 0.000 0.784 439 D N -3.235 117.184 120.400 0.032 0.000 2.772 439 D HA 0.085 4.734 4.640 0.015 0.000 0.272 439 D C 0.057 176.396 176.300 0.064 0.000 1.314 439 D CA -0.628 53.397 54.000 0.042 0.000 0.835 439 D CB -0.436 40.385 40.800 0.035 0.000 1.080 439 D HN -0.091 nan 8.370 nan 0.000 0.482 440 N N 0.009 118.758 118.700 0.083 0.000 2.955 440 N HA -0.187 4.561 4.740 0.015 0.000 0.230 440 N C 0.127 175.708 175.510 0.119 0.000 0.891 440 N CA 1.393 54.529 53.050 0.144 0.000 1.002 440 N CB -1.457 37.146 38.487 0.193 0.000 1.063 440 N HN 0.629 nan 8.380 nan 0.000 0.601 441 S N -0.148 115.595 115.700 0.072 0.000 2.681 441 S HA 0.427 4.906 4.470 0.015 0.000 0.270 441 S C 0.267 174.884 174.600 0.029 0.000 1.209 441 S CA -0.689 57.538 58.200 0.045 0.000 0.988 441 S CB 1.119 64.337 63.200 0.030 0.000 1.006 441 S HN 0.146 nan 8.310 nan 0.000 0.558 442 N N 2.244 120.947 118.700 0.004 0.000 2.416 442 N HA 0.111 4.860 4.740 0.015 0.000 0.271 442 N C -0.910 174.586 175.510 -0.024 0.000 1.245 442 N CA 0.124 53.160 53.050 -0.024 0.000 0.940 442 N CB 0.123 38.576 38.487 -0.056 0.000 1.175 442 N HN 0.754 nan 8.380 nan 0.000 0.483 443 D N 3.357 123.747 120.400 -0.016 0.000 2.398 443 D HA -0.021 4.627 4.640 0.015 0.000 0.250 443 D C 1.816 178.090 176.300 -0.043 0.000 1.287 443 D CA -0.445 53.545 54.000 -0.016 0.000 0.992 443 D CB 0.108 40.911 40.800 0.005 0.000 1.071 443 D HN 0.410 nan 8.370 nan 0.000 0.514 444 I N 0.586 121.123 120.570 -0.056 0.000 2.493 444 I HA -0.144 4.035 4.170 0.015 0.000 0.254 444 I C 1.406 177.449 176.117 -0.123 0.000 1.160 444 I CA 0.923 62.174 61.300 -0.082 0.000 1.445 444 I CB -0.586 37.372 38.000 -0.070 0.000 1.086 444 I HN 0.212 nan 8.210 nan 0.000 0.433 445 K N 1.482 121.810 120.400 -0.121 0.000 1.967 445 K HA -0.034 4.294 4.320 0.015 0.000 0.212 445 K C 2.377 178.773 176.600 -0.341 0.000 1.044 445 K CA 1.603 57.771 56.287 -0.198 0.000 0.942 445 K CB -0.115 32.323 32.500 -0.104 0.000 0.726 445 K HN 0.281 nan 8.250 nan 0.000 0.440 446 R N 0.496 120.921 120.500 -0.124 0.000 2.153 446 R HA 0.078 4.427 4.340 0.015 0.000 0.218 446 R C 0.575 176.929 176.300 0.090 0.000 1.072 446 R CA 0.259 56.394 56.100 0.058 0.000 0.990 446 R CB -0.036 30.389 30.300 0.208 0.000 0.889 446 R HN 0.169 nan 8.270 nan 0.000 0.452 447 R N -0.626 119.876 120.500 0.003 0.000 3.860 447 R HA -0.223 4.126 4.340 0.015 0.000 0.460 447 R C -0.277 176.079 176.300 0.093 0.000 0.241 447 R CA 1.237 57.362 56.100 0.042 0.000 1.452 447 R CB -1.292 29.050 30.300 0.070 0.000 1.021 447 R HN 0.265 nan 8.270 nan 0.000 0.555 448 S N -0.944 114.826 115.700 0.117 0.000 2.549 448 S HA 0.455 4.934 4.470 0.015 0.000 0.280 448 S C -0.556 174.129 174.600 0.141 0.000 1.109 448 S CA -0.791 57.459 58.200 0.084 0.000 0.905 448 S CB 1.585 64.789 63.200 0.006 0.000 1.081 448 S HN 0.488 nan 8.310 nan 0.000 0.477 449 N N 1.647 120.403 118.700 0.094 0.000 2.214 449 N HA 0.172 4.921 4.740 0.015 0.000 0.214 449 N C -0.567 174.946 175.510 0.005 0.000 1.132 449 N CA 0.162 53.303 53.050 0.153 0.000 0.856 449 N CB 0.743 39.290 38.487 0.101 0.000 1.020 449 N HN 0.363 nan 8.380 nan 0.000 0.509 450 V N 0.629 120.440 119.914 -0.171 0.000 2.439 450 V HA 0.243 4.372 4.120 0.015 0.000 0.271 450 V C 1.494 177.331 176.094 -0.429 0.000 1.040 450 V CA 0.062 62.151 62.300 -0.352 0.000 1.002 450 V CB 1.068 32.554 31.823 -0.560 0.000 1.000 450 V HN 0.228 nan 8.190 nan 0.000 0.477 451 G N 3.868 112.504 108.800 -0.273 0.000 2.784 451 G HA2 0.182 4.150 3.960 0.015 0.000 0.208 451 G HA3 0.182 4.150 3.960 0.015 0.000 0.208 451 G C 0.456 175.438 174.900 0.136 0.000 1.120 451 G CA 0.415 45.396 45.100 -0.199 0.000 0.774 451 G HN 0.702 nan 8.290 nan 0.000 0.528 452 V N 0.170 120.153 119.914 0.115 0.000 2.465 452 V HA 0.636 4.765 4.120 0.015 0.000 0.279 452 V C -0.224 175.989 176.094 0.199 0.000 1.045 452 V CA -1.171 61.326 62.300 0.328 0.000 0.938 452 V CB 1.519 33.517 31.823 0.292 0.000 0.986 452 V HN -0.116 nan 8.190 nan 0.000 0.467 453 V N 6.481 126.441 119.914 0.078 0.000 2.318 453 V HA 0.362 4.490 4.120 0.015 0.000 0.271 453 V C 0.421 176.722 176.094 0.345 0.000 1.030 453 V CA -0.339 62.059 62.300 0.163 0.000 0.844 453 V CB 0.955 32.831 31.823 0.089 0.000 1.015 453 V HN 0.848 nan 8.190 nan 0.000 0.460 454 M N 4.328 124.143 119.600 0.359 0.000 2.247 454 M HA 0.468 4.957 4.480 0.015 0.000 0.326 454 M C 0.030 176.452 176.300 0.203 0.000 1.134 454 M CA -0.133 55.336 55.300 0.282 0.000 1.136 454 M CB 1.426 34.179 32.600 0.254 0.000 1.454 454 M HN 0.414 nan 8.290 nan 0.000 0.467 455 L N 0.000 121.285 121.223 0.103 0.000 2.949 455 L HA 0.000 4.349 4.340 0.015 0.000 0.249 455 L CA 0.000 54.868 54.840 0.046 0.000 0.813 455 L CB 0.000 42.074 42.059 0.024 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502