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 2p6f_1_E DATA FIRST_RESID 5 DATA SEQUENCE DKAKKLENLL KLLQLNNXXX XXXXXXXXXX XXDHKFWRTQ 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 0.000 176.304 176.300 0.007 0.000 2.045 5 D CA 0.000 54.008 54.000 0.013 0.000 0.868 5 D CB 0.000 40.806 40.800 0.011 0.000 0.688 6 K N 1.887 122.293 120.400 0.009 0.000 2.555 6 K HA 0.231 4.547 4.320 -0.007 0.000 0.193 6 K C 1.129 177.737 176.600 0.013 0.000 1.032 6 K CA 0.965 57.254 56.287 0.004 0.000 1.004 6 K CB 0.417 32.920 32.500 0.005 0.000 0.804 6 K HN 0.150 nan 8.250 nan 0.000 0.496 7 A N 1.311 124.149 122.820 0.031 0.000 2.014 7 A HA 0.022 4.338 4.320 -0.007 0.000 0.210 7 A C 2.163 179.790 177.584 0.071 0.000 1.188 7 A CA 0.350 52.428 52.037 0.067 0.000 0.731 7 A CB -0.100 18.953 19.000 0.088 0.000 0.858 7 A HN 0.286 nan 8.150 nan 0.000 0.464 8 K N 0.362 120.781 120.400 0.033 0.000 1.979 8 K HA -0.153 4.163 4.320 -0.007 0.000 0.213 8 K C 1.889 178.409 176.600 -0.134 0.000 1.036 8 K CA 1.518 57.794 56.287 -0.017 0.000 0.954 8 K CB -0.373 32.121 32.500 -0.011 0.000 0.743 8 K HN 0.236 nan 8.250 nan 0.000 0.443 9 K N 0.073 120.418 120.400 -0.092 0.000 2.635 9 K HA -0.290 4.026 4.320 -0.007 0.000 0.203 9 K C 1.964 178.465 176.600 -0.166 0.000 0.873 9 K CA 2.700 58.925 56.287 -0.102 0.000 0.919 9 K CB -0.663 31.801 32.500 -0.060 0.000 1.309 9 K HN 0.225 nan 8.250 nan 0.000 0.542 10 L N 0.927 122.033 121.223 -0.195 0.000 2.189 10 L HA -0.196 4.140 4.340 -0.007 0.000 0.214 10 L C 2.504 179.097 176.870 -0.463 0.000 1.097 10 L CA 2.154 56.844 54.840 -0.249 0.000 0.764 10 L CB -0.610 41.344 42.059 -0.176 0.000 0.900 10 L HN 0.386 nan 8.230 nan 0.000 0.436 11 E N 0.196 119.951 120.200 -0.741 0.000 2.033 11 E HA -0.272 4.074 4.350 -0.007 0.000 0.199 11 E C 2.051 178.456 176.600 -0.325 0.000 1.011 11 E CA 1.596 57.503 56.400 -0.821 0.000 0.815 11 E CB -0.058 29.289 29.700 -0.589 0.000 0.755 11 E HN 0.569 nan 8.360 nan 0.000 0.451 12 N N 0.100 118.676 118.700 -0.207 0.000 2.036 12 N HA -0.205 4.531 4.740 -0.007 0.000 0.195 12 N C 1.962 177.414 175.510 -0.096 0.000 1.037 12 N CA 1.331 54.316 53.050 -0.108 0.000 0.855 12 N CB -0.287 38.153 38.487 -0.077 0.000 1.033 12 N HN 0.142 nan 8.380 nan 0.000 0.423 13 L N 0.641 121.798 121.223 -0.111 0.000 2.450 13 L HA -0.088 4.248 4.340 -0.007 0.000 0.224 13 L C 2.014 178.830 176.870 -0.089 0.000 1.149 13 L CA 0.577 55.366 54.840 -0.084 0.000 0.816 13 L CB -0.209 41.805 42.059 -0.076 0.000 0.932 13 L HN 0.164 nan 8.230 nan 0.000 0.449 14 L N -1.367 119.789 121.223 -0.112 0.000 2.354 14 L HA 0.020 4.356 4.340 -0.007 0.000 0.212 14 L C 2.182 179.001 176.870 -0.084 0.000 1.091 14 L CA 1.288 56.071 54.840 -0.094 0.000 0.828 14 L CB -0.251 41.769 42.059 -0.066 0.000 0.973 14 L HN 0.079 nan 8.230 nan 0.000 0.461 15 K N -0.835 119.531 120.400 -0.057 0.000 2.167 15 K HA 0.024 4.340 4.320 -0.007 0.000 0.203 15 K C 1.884 178.474 176.600 -0.017 0.000 1.052 15 K CA 1.014 57.292 56.287 -0.015 0.000 0.956 15 K CB -0.044 32.465 32.500 0.015 0.000 0.735 15 K HN 0.272 nan 8.250 nan 0.000 0.451 16 L N 0.902 122.107 121.223 -0.030 0.000 2.141 16 L HA -0.118 4.218 4.340 -0.007 0.000 0.209 16 L C 2.355 179.208 176.870 -0.028 0.000 1.094 16 L CA 0.629 55.460 54.840 -0.015 0.000 0.763 16 L CB -0.364 41.684 42.059 -0.018 0.000 0.908 16 L HN 0.170 nan 8.230 nan 0.000 0.437 17 L N -0.312 120.863 121.223 -0.080 0.000 2.072 17 L HA -0.166 4.170 4.340 -0.007 0.000 0.205 17 L C 1.801 178.511 176.870 -0.267 0.000 1.079 17 L CA 1.399 56.151 54.840 -0.146 0.000 0.752 17 L CB 0.001 41.950 42.059 -0.184 0.000 0.906 17 L HN 0.250 nan 8.230 nan 0.000 0.436 18 Q N 0.342 119.976 119.800 -0.277 0.000 2.297 18 Q HA 0.161 4.497 4.340 -0.007 0.000 0.265 18 Q C -0.724 175.350 176.000 0.122 0.000 0.904 18 Q CA -0.323 55.320 55.803 -0.266 0.000 0.969 18 Q CB 0.271 28.887 28.738 -0.205 0.000 1.115 18 Q HN 0.295 nan 8.270 nan 0.000 0.433 19 L N 2.303 123.601 121.223 0.126 0.000 2.292 19 L HA 0.303 4.639 4.340 -0.007 0.000 0.284 19 L C -0.414 176.579 176.870 0.205 0.000 1.065 19 L CA 0.081 55.008 54.840 0.145 0.000 0.806 19 L CB 0.502 42.614 42.059 0.088 0.000 1.175 19 L HN 0.255 nan 8.230 nan 0.000 0.431 20 N N 2.158 120.961 118.700 0.172 0.000 3.106 20 N HA 0.455 5.191 4.740 -0.007 0.000 0.253 20 N C -1.495 174.076 175.510 0.102 0.000 1.506 20 N CA -0.832 52.304 53.050 0.144 0.000 0.876 20 N CB 1.258 39.842 38.487 0.160 0.000 1.452 20 N HN 0.448 nan 8.380 nan 0.000 0.542 38 H N 2.692 121.862 119.070 0.166 0.000 2.820 38 H HA 0.285 4.837 4.556 -0.007 0.000 0.248 38 H C 0.792 176.241 175.328 0.200 0.000 1.714 38 H CA 0.017 56.200 56.048 0.224 0.000 1.334 38 H CB 0.866 30.807 29.762 0.298 0.000 1.693 38 H HN 0.146 nan 8.280 nan 0.000 0.548 39 K N 0.858 121.415 120.400 0.260 0.000 2.442 39 K HA -0.143 4.173 4.320 -0.007 0.000 0.200 39 K C 1.212 177.945 176.600 0.221 0.000 1.045 39 K CA 0.757 57.158 56.287 0.191 0.000 0.937 39 K CB 0.079 32.665 32.500 0.143 0.000 0.757 39 K HN 0.372 nan 8.250 nan 0.000 0.474 40 F N -1.713 118.292 119.950 0.091 0.000 2.532 40 F HA 0.086 4.609 4.527 -0.006 0.000 0.278 40 F C 1.631 177.422 175.800 -0.016 0.000 0.975 40 F CA -0.083 57.898 58.000 -0.031 0.000 1.292 40 F CB -0.500 38.402 39.000 -0.164 0.000 1.112 40 F HN -0.104 nan 8.300 nan 0.000 0.703 41 W N 2.554 123.700 121.300 -0.256 0.000 2.538 41 W HA -0.088 4.568 4.660 -0.007 0.000 0.254 41 W C 2.426 178.819 176.519 -0.211 0.000 1.249 41 W CA 1.336 58.449 57.345 -0.388 0.000 1.253 41 W CB -0.121 29.243 29.460 -0.160 0.000 1.130 41 W HN 0.124 nan 8.180 nan 0.000 0.618 42 R N -0.348 120.215 120.500 0.106 0.000 2.075 42 R HA -0.116 4.220 4.340 -0.007 0.000 0.232 42 R C 1.937 178.236 176.300 -0.001 0.000 1.126 42 R CA 1.896 58.045 56.100 0.082 0.000 0.963 42 R CB -1.812 28.546 30.300 0.097 0.000 0.858 42 R HN 0.125 nan 8.270 nan 0.000 0.435 43 T N -2.016 112.486 114.554 -0.086 0.000 3.155 43 T HA -0.010 4.336 4.350 -0.007 0.000 0.264 43 T C 0.455 175.085 174.700 -0.117 0.000 1.160 43 T CA 0.220 62.264 62.100 -0.094 0.000 1.075 43 T CB -0.052 68.760 68.868 -0.093 0.000 0.921 43 T HN 0.134 nan 8.240 nan 0.000 0.533 44 Q N 2.057 121.776 119.800 -0.136 0.000 2.235 44 Q HA 0.353 4.689 4.340 -0.007 0.000 0.256 44 Q C -2.629 173.385 176.000 0.024 0.000 0.951 44 Q CA -2.612 53.163 55.803 -0.046 0.000 0.890 44 Q CB 1.654 30.358 28.738 -0.056 0.000 1.279 44 Q HN 0.173 nan 8.270 nan 0.000 0.444 45 P HA 0.075 nan 4.420 nan 0.000 0.231 45 P C -0.498 176.670 177.300 -0.220 0.000 1.811 45 P CA 0.022 63.020 63.100 -0.169 0.000 1.051 45 P CB -0.183 31.363 31.700 -0.257 0.000 1.951 46 V N -1.101 118.800 119.914 -0.023 0.000 3.046 46 V HA 0.526 4.642 4.120 -0.007 0.000 0.316 46 V C 0.541 176.626 176.094 -0.015 0.000 1.104 46 V CA -1.693 60.621 62.300 0.023 0.000 1.006 46 V CB 1.856 33.770 31.823 0.151 0.000 1.058 46 V HN 0.113 nan 8.190 nan 0.000 0.440 47 K N 0.757 121.143 120.400 -0.024 0.000 2.455 47 K HA 0.026 4.342 4.320 -0.007 0.000 0.269 47 K C -0.415 176.131 176.600 -0.091 0.000 0.972 47 K CA 0.058 56.313 56.287 -0.054 0.000 0.938 47 K CB 0.408 32.876 32.500 -0.053 0.000 0.931 47 K HN 0.954 nan 8.250 nan 0.000 0.507 48 D N 1.414 121.773 120.400 -0.069 0.000 2.326 48 D HA 0.150 4.786 4.640 -0.007 0.000 0.251 48 D C 0.692 176.963 176.300 -0.048 0.000 1.023 48 D CA -0.466 53.501 54.000 -0.056 0.000 0.966 48 D CB 0.753 41.563 40.800 0.016 0.000 1.156 48 D HN 0.497 nan 8.370 nan 0.000 0.494 49 F N -0.038 119.934 119.950 0.036 0.000 2.325 49 F HA -0.132 4.391 4.527 -0.007 0.000 0.299 49 F C 1.383 177.192 175.800 0.014 0.000 1.090 49 F CA 0.614 58.632 58.000 0.029 0.000 1.392 49 F CB 0.437 39.461 39.000 0.041 0.000 1.053 49 F HN 0.288 nan 8.300 nan 0.000 0.521 50 D N -0.316 120.203 120.400 0.198 0.000 2.892 50 D HA 0.034 4.670 4.640 -0.007 0.000 0.291 50 D C -0.383 175.955 176.300 0.063 0.000 1.341 50 D CA -0.080 53.986 54.000 0.111 0.000 0.844 50 D CB -0.536 40.317 40.800 0.088 0.000 1.093 50 D HN 0.266 nan 8.370 nan 0.000 0.480 51 E N 1.097 121.326 120.200 0.050 0.000 2.141 51 E HA 0.148 4.494 4.350 -0.007 0.000 0.259 51 E C -0.730 175.874 176.600 0.006 0.000 0.883 51 E CA -0.723 55.688 56.400 0.018 0.000 0.744 51 E CB 1.076 30.777 29.700 0.002 0.000 1.150 51 E HN 0.013 nan 8.360 nan 0.000 0.420 52 K N 4.062 124.463 120.400 0.002 0.000 2.349 52 K HA 0.159 4.475 4.320 -0.007 0.000 0.288 52 K C -0.883 175.705 176.600 -0.019 0.000 1.058 52 K CA -0.274 56.009 56.287 -0.006 0.000 0.953 52 K CB 1.232 33.729 32.500 -0.005 0.000 0.997 52 K HN 0.336 nan 8.250 nan 0.000 0.477 53 V N 6.012 125.911 119.914 -0.025 0.000 2.370 53 V HA 0.198 4.314 4.120 -0.007 0.000 0.283 53 V C 0.217 176.290 176.094 -0.036 0.000 1.023 53 V CA -0.297 61.979 62.300 -0.040 0.000 0.857 53 V CB 1.589 33.380 31.823 -0.052 0.000 0.985 53 V HN 0.731 nan 8.190 nan 0.000 0.443 54 V N 4.770 124.660 119.914 -0.040 0.000 2.806 54 V HA 0.295 4.411 4.120 -0.007 0.000 0.239 54 V C 1.013 177.081 176.094 -0.042 0.000 1.113 54 V CA 0.576 62.854 62.300 -0.036 0.000 1.137 54 V CB 0.056 31.861 31.823 -0.031 0.000 0.865 54 V HN 0.868 nan 8.190 nan 0.000 0.482 55 E N 1.754 121.921 120.200 -0.055 0.000 2.134 55 E HA 0.235 4.581 4.350 -0.007 0.000 0.278 55 E C -0.783 175.754 176.600 -0.105 0.000 0.959 55 E CA -0.231 56.130 56.400 -0.065 0.000 0.783 55 E CB 1.004 30.666 29.700 -0.062 0.000 1.095 55 E HN 0.526 nan 8.360 nan 0.000 0.399 56 E N 2.159 122.295 120.200 -0.108 0.000 2.301 56 E HA 0.553 4.899 4.350 -0.007 0.000 0.275 56 E C -0.024 176.365 176.600 -0.352 0.000 1.030 56 E CA -0.335 55.940 56.400 -0.208 0.000 0.852 56 E CB 1.624 31.293 29.700 -0.052 0.000 1.060 56 E HN 0.704 nan 8.360 nan 0.000 0.401 57 G N 2.516 110.859 108.800 -0.761 0.000 2.340 57 G HA2 0.240 4.196 3.960 -0.007 0.000 0.299 57 G HA3 0.240 4.196 3.960 -0.007 0.000 0.299 57 G C -3.068 171.376 174.900 -0.760 0.000 1.291 57 G CA -0.927 43.742 45.100 -0.719 0.000 0.841 57 G HN 0.279 nan 8.290 nan 0.000 0.500 58 P HA 0.529 nan 4.420 nan 0.000 0.274 58 P C 0.326 177.574 177.300 -0.087 0.000 1.256 58 P CA -0.436 62.648 63.100 -0.026 0.000 0.795 58 P CB 1.220 33.023 31.700 0.170 0.000 1.038 59 I N -1.210 119.330 120.570 -0.050 0.000 2.962 59 I HA 0.110 4.276 4.170 -0.007 0.000 0.246 59 I C 0.386 176.464 176.117 -0.064 0.000 1.091 59 I CA 0.486 61.741 61.300 -0.074 0.000 1.469 59 I CB -0.412 37.537 38.000 -0.085 0.000 1.324 59 I HN 0.200 nan 8.210 nan 0.000 0.461 60 D N 2.699 123.060 120.400 -0.065 0.000 2.443 60 D HA 0.046 4.682 4.640 -0.007 0.000 0.239 60 D C -0.145 176.106 176.300 -0.082 0.000 1.136 60 D CA 0.030 53.992 54.000 -0.064 0.000 0.879 60 D CB 0.475 41.244 40.800 -0.052 0.000 1.195 60 D HN 0.125 nan 8.370 nan 0.000 0.443 61 K N 2.889 123.236 120.400 -0.088 0.000 2.469 61 K HA 0.145 4.461 4.320 -0.007 0.000 0.274 61 K C -2.236 174.252 176.600 -0.187 0.000 0.983 61 K CA -1.113 55.108 56.287 -0.111 0.000 0.974 61 K CB -0.227 32.219 32.500 -0.091 0.000 0.913 61 K HN 0.196 nan 8.250 nan 0.000 0.493 62 P HA 0.015 nan 4.420 nan 0.000 0.266 62 P C -1.011 176.044 177.300 -0.409 0.000 1.195 62 P CA 0.198 63.099 63.100 -0.332 0.000 0.768 62 P CB 0.624 32.191 31.700 -0.222 0.000 0.838 63 K N 0.296 120.259 120.400 -0.729 0.000 2.283 63 K HA 0.670 4.986 4.320 -0.007 0.000 0.257 63 K C -0.292 175.991 176.600 -0.528 0.000 1.066 63 K CA -0.679 55.234 56.287 -0.624 0.000 0.891 63 K CB 1.800 33.915 32.500 -0.642 0.000 1.438 63 K HN 0.513 nan 8.250 nan 0.000 0.464 64 T N -2.667 111.830 114.554 -0.095 0.000 2.896 64 T HA 0.320 4.666 4.350 -0.007 0.000 0.297 64 T C -2.502 172.443 174.700 0.408 0.000 1.108 64 T CA -1.961 60.259 62.100 0.199 0.000 1.004 64 T CB 1.832 70.750 68.868 0.083 0.000 1.159 64 T HN 0.136 nan 8.240 nan 0.000 0.499 65 P HA -0.136 nan 4.420 nan 0.000 0.216 65 P C 1.403 178.782 177.300 0.131 0.000 1.150 65 P CA 1.026 64.245 63.100 0.198 0.000 0.837 65 P CB 0.011 31.771 31.700 0.101 0.000 0.786 66 E N -0.826 119.437 120.200 0.106 0.000 2.533 66 E HA -0.152 4.194 4.350 -0.007 0.000 0.201 66 E C 0.506 177.146 176.600 0.067 0.000 1.097 66 E CA 0.865 57.304 56.400 0.065 0.000 0.887 66 E CB -0.787 28.940 29.700 0.045 0.000 0.855 66 E HN 0.326 nan 8.360 nan 0.000 0.540 67 D N 0.185 120.648 120.400 0.105 0.000 2.392 67 D HA 0.158 4.794 4.640 -0.007 0.000 0.206 67 D C 0.009 176.369 176.300 0.100 0.000 1.046 67 D CA -0.071 53.984 54.000 0.091 0.000 0.865 67 D CB 0.511 41.365 40.800 0.091 0.000 0.969 67 D HN 0.153 nan 8.370 nan 0.000 0.509 68 I N 0.457 121.095 120.570 0.112 0.000 2.437 68 I HA 0.058 4.224 4.170 -0.007 0.000 0.298 68 I C 0.326 176.459 176.117 0.026 0.000 0.984 68 I CA -0.458 60.887 61.300 0.074 0.000 1.214 68 I CB 1.880 39.920 38.000 0.066 0.000 1.365 68 I HN -0.326 nan 8.210 nan 0.000 0.469 69 S N 3.387 119.092 115.700 0.009 0.000 2.488 69 S HA 0.083 4.549 4.470 -0.007 0.000 0.278 69 S C 0.339 174.920 174.600 -0.032 0.000 1.259 69 S CA -0.542 57.654 58.200 -0.008 0.000 1.061 69 S CB -0.032 63.163 63.200 -0.007 0.000 0.910 69 S HN 0.588 nan 8.310 nan 0.000 0.491 70 D N 3.223 123.604 120.400 -0.032 0.000 2.434 70 D HA 0.071 4.707 4.640 -0.007 0.000 0.232 70 D C 0.333 176.599 176.300 -0.057 0.000 1.166 70 D CA -0.204 53.765 54.000 -0.051 0.000 0.830 70 D CB -0.101 40.673 40.800 -0.043 0.000 0.960 70 D HN 0.566 nan 8.370 nan 0.000 0.497 71 K N 0.440 120.810 120.400 -0.051 0.000 2.211 71 K HA 0.416 4.732 4.320 -0.007 0.000 0.275 71 K C -2.814 173.735 176.600 -0.085 0.000 1.024 71 K CA -1.947 54.312 56.287 -0.046 0.000 0.887 71 K CB 1.155 33.645 32.500 -0.015 0.000 1.084 71 K HN -0.229 nan 8.250 nan 0.000 0.463 72 P HA -0.055 nan 4.420 nan 0.000 0.264 72 P C -0.419 176.830 177.300 -0.085 0.000 1.183 72 P CA -0.088 62.865 63.100 -0.245 0.000 0.763 72 P CB 0.378 31.941 31.700 -0.228 0.000 0.807 73 L N 6.357 127.494 121.223 -0.144 0.000 2.506 73 L HA 0.116 4.452 4.340 -0.007 0.000 0.281 73 L C -1.782 175.292 176.870 0.341 0.000 1.228 73 L CA -0.918 53.966 54.840 0.073 0.000 0.850 73 L CB -0.294 41.781 42.059 0.028 0.000 1.110 73 L HN 0.340 nan 8.230 nan 0.000 0.496 74 P HA 0.278 nan 4.420 nan 0.000 0.281 74 P C -0.877 176.512 177.300 0.147 0.000 1.252 74 P CA -0.266 62.947 63.100 0.189 0.000 0.778 74 P CB 0.731 32.492 31.700 0.101 0.000 0.895 75 L N 2.326 123.597 121.223 0.079 0.000 2.416 75 L HA 0.444 4.780 4.340 -0.007 0.000 0.263 75 L C 0.820 177.708 176.870 0.031 0.000 1.065 75 L CA -1.243 53.572 54.840 -0.042 0.000 0.798 75 L CB 0.324 42.243 42.059 -0.232 0.000 1.267 75 L HN 0.168 nan 8.230 nan 0.000 0.467 76 L N -0.502 120.769 121.223 0.079 0.000 2.475 76 L HA 0.196 4.532 4.340 -0.007 0.000 0.253 76 L C 0.558 177.500 176.870 0.120 0.000 1.198 76 L CA -0.297 54.615 54.840 0.119 0.000 0.814 76 L CB 0.348 42.504 42.059 0.161 0.000 1.134 76 L HN 0.507 nan 8.230 nan 0.000 0.478 77 S N 0.795 116.511 115.700 0.026 0.000 2.537 77 S HA 0.311 4.777 4.470 -0.007 0.000 0.286 77 S C 0.830 175.308 174.600 -0.203 0.000 1.299 77 S CA 0.749 58.914 58.200 -0.057 0.000 1.067 77 S CB 0.289 63.456 63.200 -0.056 0.000 0.864 77 S HN 0.922 nan 8.310 nan 0.000 0.494 78 S N 1.494 117.045 115.700 -0.248 0.000 2.289 78 S HA -0.130 4.336 4.470 -0.007 0.000 0.257 78 S C 0.094 174.347 174.600 -0.579 0.000 1.347 78 S CA 0.207 58.142 58.200 -0.441 0.000 1.191 78 S CB -2.056 nan 63.200 nan 0.000 1.486 78 S HN 0.531 nan 8.310 nan 0.000 0.655 79 F N 2.015 121.883 119.950 -0.136 0.000 2.508 79 F HA 0.629 5.152 4.527 -0.007 0.000 0.325 79 F C 0.262 175.926 175.800 -0.227 0.000 1.090 79 F CA -0.379 57.501 58.000 -0.200 0.000 0.945 79 F CB 1.678 40.512 39.000 -0.277 0.000 1.156 79 F HN 0.374 nan 8.300 nan 0.000 0.463 80 E N 1.788 121.977 120.200 -0.018 0.000 2.317 80 E HA 0.344 4.690 4.350 -0.007 0.000 0.270 80 E C -1.777 174.758 176.600 -0.109 0.000 0.885 80 E CA -0.968 55.389 56.400 -0.071 0.000 0.760 80 E CB 1.498 31.207 29.700 0.016 0.000 1.227 80 E HN 0.560 nan 8.360 nan 0.000 0.434 81 W N 1.659 122.984 121.300 0.042 0.000 2.112 81 W HA 0.352 5.008 4.660 -0.006 0.000 0.349 81 W C 0.261 176.798 176.519 0.030 0.000 1.289 81 W CA -0.090 57.268 57.345 0.022 0.000 1.256 81 W CB 0.833 30.293 29.460 0.000 0.000 1.148 81 W HN 0.690 nan 8.180 nan 0.000 0.590 82 C N -0.304 119.185 119.300 0.316 0.000 3.082 82 C HA 0.764 5.220 4.460 -0.007 0.000 0.324 82 C C -0.307 174.800 174.990 0.195 0.000 1.210 82 C CA -1.051 58.088 59.018 0.202 0.000 1.366 82 C CB 0.883 28.712 27.740 0.149 0.000 1.756 82 C HN 0.545 nan 8.230 nan 0.000 0.485 83 S N 1.802 117.595 115.700 0.156 0.000 2.654 83 S HA 0.738 5.204 4.470 -0.007 0.000 0.283 83 S C -0.273 174.444 174.600 0.194 0.000 1.180 83 S CA -0.481 57.818 58.200 0.165 0.000 1.021 83 S CB 0.798 64.068 63.200 0.115 0.000 1.018 83 S HN 0.686 nan 8.310 nan 0.000 0.532 84 I N 2.493 123.224 120.570 0.268 0.000 2.330 84 I HA 0.231 4.397 4.170 -0.007 0.000 0.289 84 I C 0.080 176.352 176.117 0.258 0.000 1.001 84 I CA -0.596 60.849 61.300 0.242 0.000 1.193 84 I CB 1.137 39.295 38.000 0.263 0.000 1.345 84 I HN 0.557 nan 8.210 nan 0.000 0.461 85 D N 6.232 126.742 120.400 0.185 0.000 2.383 85 D HA 0.004 4.640 4.640 -0.007 0.000 0.245 85 D C 1.036 177.420 176.300 0.141 0.000 1.263 85 D CA 0.173 54.293 54.000 0.199 0.000 0.936 85 D CB 1.353 42.239 40.800 0.143 0.000 1.053 85 D HN 0.328 nan 8.370 nan 0.000 0.507 86 V N 4.071 124.059 119.914 0.123 0.000 3.241 86 V HA -0.140 3.976 4.120 -0.007 0.000 0.269 86 V C 1.136 177.225 176.094 -0.008 0.000 1.151 86 V CA 1.339 63.612 62.300 -0.044 0.000 1.158 86 V CB 0.024 31.665 31.823 -0.304 0.000 0.764 86 V HN 0.435 nan 8.190 nan 0.000 0.508 87 D N -0.165 120.280 120.400 0.075 0.000 2.197 87 D HA -0.051 4.585 4.640 -0.007 0.000 0.212 87 D C 1.201 177.547 176.300 0.077 0.000 0.963 87 D CA 0.415 54.466 54.000 0.085 0.000 0.864 87 D CB -0.317 40.561 40.800 0.130 0.000 1.009 87 D HN 0.556 nan 8.370 nan 0.000 0.479 88 N N 2.173 120.922 118.700 0.080 0.000 2.394 88 N HA -0.094 4.642 4.740 -0.007 0.000 0.277 88 N C 1.282 176.823 175.510 0.051 0.000 1.346 88 N CA -0.232 52.855 53.050 0.062 0.000 0.910 88 N CB 0.538 39.062 38.487 0.061 0.000 1.201 88 N HN -0.090 nan 8.380 nan 0.000 0.488 89 K N 2.810 123.242 120.400 0.052 0.000 2.034 89 K HA -0.219 4.097 4.320 -0.007 0.000 0.214 89 K C 1.472 178.090 176.600 0.029 0.000 1.051 89 K CA 1.364 57.687 56.287 0.059 0.000 0.931 89 K CB -0.246 32.289 32.500 0.058 0.000 0.715 89 K HN 0.530 nan 8.250 nan 0.000 0.446 90 K N 1.635 122.040 120.400 0.010 0.000 2.097 90 K HA -0.091 4.225 4.320 -0.007 0.000 0.205 90 K C 2.200 178.763 176.600 -0.061 0.000 1.050 90 K CA 1.224 57.497 56.287 -0.024 0.000 0.938 90 K CB -0.072 32.422 32.500 -0.010 0.000 0.718 90 K HN 0.308 nan 8.250 nan 0.000 0.442 91 Q N -0.052 119.730 119.800 -0.030 0.000 2.016 91 Q HA -0.136 4.200 4.340 -0.007 0.000 0.200 91 Q C 2.047 177.994 176.000 -0.088 0.000 0.978 91 Q CA 1.072 56.854 55.803 -0.034 0.000 0.833 91 Q CB -0.196 28.553 28.738 0.019 0.000 0.895 91 Q HN 0.098 nan 8.270 nan 0.000 0.427 92 L N 1.532 122.718 121.223 -0.061 0.000 2.127 92 L HA -0.215 4.121 4.340 -0.007 0.000 0.211 92 L C 2.139 178.824 176.870 -0.310 0.000 1.089 92 L CA 1.835 56.636 54.840 -0.065 0.000 0.757 92 L CB -0.506 41.606 42.059 0.088 0.000 0.899 92 L HN 0.244 nan 8.230 nan 0.000 0.434 93 E N -0.791 119.119 120.200 -0.483 0.000 2.058 93 E HA -0.264 4.082 4.350 -0.007 0.000 0.194 93 E C 1.713 177.790 176.600 -0.872 0.000 0.997 93 E CA 1.477 57.178 56.400 -1.166 0.000 0.801 93 E CB -0.059 29.328 29.700 -0.521 0.000 0.746 93 E HN 0.529 nan 8.360 nan 0.000 0.450 94 D N 0.046 120.202 120.400 -0.408 0.000 2.172 94 D HA -0.172 4.464 4.640 -0.007 0.000 0.196 94 D C 2.014 178.172 176.300 -0.238 0.000 0.999 94 D CA 1.138 54.992 54.000 -0.244 0.000 0.856 94 D CB -0.148 40.576 40.800 -0.126 0.000 0.934 94 D HN 0.137 nan 8.370 nan 0.000 0.453 95 V N 1.257 120.990 119.914 -0.301 0.000 2.244 95 V HA -0.217 3.899 4.120 -0.007 0.000 0.244 95 V C 2.221 178.230 176.094 -0.142 0.000 1.042 95 V CA 1.735 63.840 62.300 -0.326 0.000 1.006 95 V CB -0.796 30.651 31.823 -0.626 0.000 0.641 95 V HN 0.193 nan 8.190 nan 0.000 0.446 96 F N -0.243 119.736 119.950 0.048 0.000 2.699 96 F HA 0.120 4.643 4.527 -0.007 0.000 0.298 96 F C 1.768 177.598 175.800 0.051 0.000 1.154 96 F CA 0.368 58.428 58.000 0.100 0.000 1.457 96 F CB -1.451 37.578 39.000 0.049 0.000 1.106 96 F HN -0.040 nan 8.300 nan 0.000 0.585 97 V N 0.503 120.414 119.914 -0.005 0.000 2.599 97 V HA -0.133 3.983 4.120 -0.007 0.000 0.245 97 V C 2.400 178.546 176.094 0.086 0.000 1.046 97 V CA 1.150 63.490 62.300 0.067 0.000 1.065 97 V CB -0.324 31.474 31.823 -0.042 0.000 0.703 97 V HN 0.455 nan 8.190 nan 0.000 0.464 98 L N 0.128 121.382 121.223 0.051 0.000 1.989 98 L HA -0.162 4.174 4.340 -0.007 0.000 0.211 98 L C 2.212 179.175 176.870 0.154 0.000 1.071 98 L CA 2.094 56.998 54.840 0.108 0.000 0.749 98 L CB -0.566 41.544 42.059 0.085 0.000 0.890 98 L HN 0.186 nan 8.230 nan 0.000 0.431 99 L N -0.532 120.785 121.223 0.156 0.000 2.027 99 L HA -0.195 4.141 4.340 -0.007 0.000 0.206 99 L C 2.280 179.301 176.870 0.252 0.000 1.074 99 L CA 1.380 56.356 54.840 0.226 0.000 0.745 99 L CB -1.048 41.058 42.059 0.078 0.000 0.898 99 L HN 0.349 nan 8.230 nan 0.000 0.433 100 N N 0.295 119.131 118.700 0.227 0.000 2.348 100 N HA -0.191 4.545 4.740 -0.007 0.000 0.185 100 N C 1.596 177.178 175.510 0.121 0.000 1.019 100 N CA 1.162 54.320 53.050 0.179 0.000 0.880 100 N CB -0.101 38.483 38.487 0.161 0.000 0.965 100 N HN 0.451 nan 8.380 nan 0.000 0.437 101 E N -0.787 119.483 120.200 0.117 0.000 2.452 101 E HA 0.191 4.537 4.350 -0.007 0.000 0.197 101 E C 0.580 177.199 176.600 0.032 0.000 1.022 101 E CA 0.146 56.587 56.400 0.067 0.000 0.890 101 E CB 0.342 30.092 29.700 0.083 0.000 0.918 101 E HN 0.368 nan 8.360 nan 0.000 0.496 102 N N -1.035 117.711 118.700 0.077 0.000 2.129 102 N HA -0.020 4.716 4.740 -0.007 0.000 0.222 102 N C 0.522 176.073 175.510 0.068 0.000 1.303 102 N CA 0.009 53.073 53.050 0.024 0.000 0.897 102 N CB 0.326 38.807 38.487 -0.010 0.000 1.093 102 N HN 0.065 nan 8.380 nan 0.000 0.501 103 Y N 1.942 122.249 120.300 0.011 0.000 2.680 103 Y HA 0.081 4.627 4.550 -0.007 0.000 0.303 103 Y C 0.539 176.459 175.900 0.033 0.000 1.166 103 Y CA 0.569 58.660 58.100 -0.015 0.000 1.344 103 Y CB 0.400 38.790 38.460 -0.116 0.000 1.002 103 Y HN -0.211 nan 8.280 nan 0.000 0.537 104 V N -0.013 119.963 119.914 0.104 0.000 2.482 104 V HA 0.229 4.345 4.120 -0.007 0.000 0.295 104 V C 0.472 176.528 176.094 -0.064 0.000 1.026 104 V CA -0.560 61.753 62.300 0.023 0.000 0.856 104 V CB 1.714 33.456 31.823 -0.136 0.000 1.001 104 V HN 0.150 nan 8.190 nan 0.000 0.424 105 E N 3.163 123.340 120.200 -0.038 0.000 2.097 105 E HA -0.153 4.193 4.350 -0.007 0.000 0.196 105 E C 0.630 177.194 176.600 -0.060 0.000 1.000 105 E CA 1.811 58.187 56.400 -0.040 0.000 0.804 105 E CB 0.057 29.754 29.700 -0.006 0.000 0.740 105 E HN 0.842 nan 8.360 nan 0.000 0.454 106 D N -0.383 119.969 120.400 -0.080 0.000 2.325 106 D HA 0.025 4.661 4.640 -0.007 0.000 0.251 106 D C 0.683 176.909 176.300 -0.124 0.000 1.196 106 D CA -0.095 53.856 54.000 -0.081 0.000 0.866 106 D CB 0.547 41.314 40.800 -0.056 0.000 1.101 106 D HN -0.075 nan 8.370 nan 0.000 0.476 107 R N 2.981 123.430 120.500 -0.085 0.000 2.081 107 R HA -0.097 4.239 4.340 -0.007 0.000 0.235 107 R C 0.164 176.415 176.300 -0.082 0.000 1.131 107 R CA 0.951 57.001 56.100 -0.084 0.000 0.960 107 R CB -0.270 29.998 30.300 -0.054 0.000 0.856 107 R HN 0.456 nan 8.270 nan 0.000 0.436 108 D N 0.398 120.764 120.400 -0.058 0.000 2.460 108 D HA 0.190 4.827 4.640 -0.007 0.000 0.229 108 D C 0.957 177.241 176.300 -0.025 0.000 1.170 108 D CA 0.105 54.084 54.000 -0.035 0.000 0.827 108 D CB 0.484 41.275 40.800 -0.015 0.000 0.973 108 D HN 0.159 nan 8.370 nan 0.000 0.496 109 A N 0.030 122.803 122.820 -0.079 0.000 2.119 109 A HA 0.294 4.610 4.320 -0.007 0.000 0.217 109 A C 2.109 179.738 177.584 0.076 0.000 1.153 109 A CA 1.125 53.134 52.037 -0.047 0.000 0.692 109 A CB -0.315 18.479 19.000 -0.343 0.000 0.799 109 A HN 0.328 nan 8.150 nan 0.000 0.458 110 G N -1.648 107.148 108.800 -0.006 0.000 2.212 110 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.266 110 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.266 110 G C 0.166 175.142 174.900 0.128 0.000 0.978 110 G CA 0.741 45.880 45.100 0.064 0.000 0.632 110 G HN 1.491 nan 8.290 nan 0.000 0.537 111 F N 0.023 119.978 119.950 0.009 0.000 2.520 111 F HA 0.934 5.456 4.527 -0.008 0.000 0.322 111 F C -0.191 175.504 175.800 -0.174 0.000 1.103 111 F CA -1.965 56.011 58.000 -0.040 0.000 0.926 111 F CB 1.400 40.487 39.000 0.146 0.000 1.154 111 F HN -0.020 nan 8.300 nan 0.000 0.453 112 R N 2.758 123.126 120.500 -0.220 0.000 2.778 112 R HA 0.444 4.780 4.340 -0.007 0.000 0.277 112 R C -1.418 174.590 176.300 -0.487 0.000 0.977 112 R CA -1.169 54.749 56.100 -0.303 0.000 0.950 112 R CB 1.935 32.154 30.300 -0.137 0.000 1.165 112 R HN 0.778 nan 8.270 nan 0.000 0.474 113 F N 1.033 120.688 119.950 -0.492 0.000 2.518 113 F HA 0.102 4.625 4.527 -0.006 0.000 0.359 113 F C 1.335 176.944 175.800 -0.318 0.000 1.118 113 F CA 0.772 58.473 58.000 -0.500 0.000 1.287 113 F CB 0.509 39.306 39.000 -0.338 0.000 1.132 113 F HN 0.343 nan 8.300 nan 0.000 0.587 114 N N 3.902 122.505 118.700 -0.161 0.000 2.841 114 N HA 0.167 4.903 4.740 -0.007 0.000 0.257 114 N C -1.501 173.813 175.510 -0.326 0.000 1.396 114 N CA -0.442 52.507 53.050 -0.168 0.000 0.823 114 N CB 0.252 38.673 38.487 -0.109 0.000 1.162 114 N HN 0.462 nan 8.380 nan 0.000 0.503 115 Y N 1.066 121.205 120.300 -0.267 0.000 2.442 115 Y HA 0.086 4.632 4.550 -0.006 0.000 0.330 115 Y C 1.417 176.947 175.900 -0.616 0.000 1.129 115 Y CA -0.089 57.669 58.100 -0.570 0.000 1.365 115 Y CB 0.815 38.778 38.460 -0.828 0.000 1.233 115 Y HN 0.219 nan 8.280 nan 0.000 0.529 116 T N -1.172 113.092 114.554 -0.482 0.000 2.940 116 T HA 0.284 4.630 4.350 -0.007 0.000 0.288 116 T C 0.857 175.184 174.700 -0.621 0.000 1.033 116 T CA -1.096 60.590 62.100 -0.690 0.000 1.033 116 T CB 1.692 70.323 68.868 -0.396 0.000 1.079 116 T HN 0.720 nan 8.240 nan 0.000 0.496 117 K N 0.703 120.672 120.400 -0.718 0.000 2.127 117 K HA -0.262 4.054 4.320 -0.007 0.000 0.208 117 K C 1.520 178.116 176.600 -0.008 0.000 1.047 117 K CA 1.920 58.134 56.287 -0.123 0.000 0.927 117 K CB -0.420 32.132 32.500 0.087 0.000 0.716 117 K HN 0.581 nan 8.250 nan 0.000 0.450 118 E N 0.563 120.728 120.200 -0.057 0.000 2.070 118 E HA -0.175 4.171 4.350 -0.007 0.000 0.197 118 E C 1.681 178.333 176.600 0.086 0.000 1.004 118 E CA 1.566 57.969 56.400 0.006 0.000 0.805 118 E CB -0.391 29.294 29.700 -0.025 0.000 0.744 118 E HN 0.441 nan 8.360 nan 0.000 0.451 119 F N -0.326 119.578 119.950 -0.077 0.000 2.134 119 F HA -0.116 4.408 4.527 -0.006 0.000 0.299 119 F C 1.796 177.743 175.800 0.245 0.000 1.097 119 F CA 1.413 59.435 58.000 0.036 0.000 1.264 119 F CB -0.219 38.721 39.000 -0.100 0.000 1.001 119 F HN 0.021 nan 8.300 nan 0.000 0.479 120 F N -0.123 119.879 119.950 0.086 0.000 2.234 120 F HA -0.144 4.379 4.527 -0.006 0.000 0.296 120 F C 2.230 177.972 175.800 -0.096 0.000 1.089 120 F CA 0.757 58.724 58.000 -0.055 0.000 1.343 120 F CB -0.585 38.397 39.000 -0.030 0.000 1.040 120 F HN 0.016 nan 8.300 nan 0.000 0.498 121 N N -0.365 118.427 118.700 0.153 0.000 2.430 121 N HA -0.251 4.485 4.740 -0.007 0.000 0.186 121 N C 1.460 177.019 175.510 0.082 0.000 1.032 121 N CA 1.130 54.212 53.050 0.055 0.000 0.893 121 N CB -0.205 38.321 38.487 0.065 0.000 0.957 121 N HN 0.413 nan 8.380 nan 0.000 0.442 122 W N 0.219 121.448 121.300 -0.119 0.000 2.633 122 W HA 0.338 4.994 4.660 -0.006 0.000 0.295 122 W C 2.177 178.629 176.519 -0.111 0.000 1.133 122 W CA 1.264 58.502 57.345 -0.178 0.000 1.490 122 W CB -0.776 28.521 29.460 -0.273 0.000 1.127 122 W HN 0.034 nan 8.180 nan 0.000 0.538 123 A N 0.472 123.073 122.820 -0.366 0.000 1.874 123 A HA -0.014 4.302 4.320 -0.007 0.000 0.214 123 A C 1.989 179.434 177.584 -0.231 0.000 1.189 123 A CA 1.489 53.189 52.037 -0.561 0.000 0.615 123 A CB -1.034 17.720 19.000 -0.410 0.000 0.830 123 A HN 0.325 nan 8.150 nan 0.000 0.443 124 L N -0.904 120.239 121.223 -0.132 0.000 2.552 124 L HA 0.037 4.374 4.340 -0.007 0.000 0.227 124 L C 1.265 177.957 176.870 -0.297 0.000 1.146 124 L CA 0.586 55.314 54.840 -0.187 0.000 0.858 124 L CB -0.103 41.673 42.059 -0.472 0.000 0.969 124 L HN 0.157 nan 8.230 nan 0.000 0.451 125 K N 0.270 120.451 120.400 -0.365 0.000 2.576 125 K HA 0.162 4.478 4.320 -0.007 0.000 0.209 125 K C 0.365 176.694 176.600 -0.452 0.000 1.049 125 K CA -0.059 55.826 56.287 -0.671 0.000 1.140 125 K CB 0.702 32.930 32.500 -0.454 0.000 0.871 125 K HN 0.004 nan 8.250 nan 0.000 0.479 126 S N 2.253 117.810 115.700 -0.239 0.000 2.562 126 S HA 0.153 4.619 4.470 -0.007 0.000 0.281 126 S C -2.426 172.125 174.600 -0.081 0.000 1.333 126 S CA -0.973 57.072 58.200 -0.259 0.000 1.052 126 S CB 0.414 63.577 63.200 -0.061 0.000 0.884 126 S HN 0.027 nan 8.310 nan 0.000 0.506 127 P HA 0.073 nan 4.420 nan 0.000 0.261 127 P C 0.653 177.992 177.300 0.064 0.000 1.165 127 P CA 1.507 64.600 63.100 -0.012 0.000 0.759 127 P CB -0.023 31.663 31.700 -0.024 0.000 0.772 128 G N 2.035 110.847 108.800 0.020 0.000 2.221 128 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.265 128 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.265 128 G C 0.172 175.004 174.900 -0.114 0.000 1.041 128 G CA -0.144 44.897 45.100 -0.098 0.000 0.807 128 G HN 0.615 nan 8.290 nan 0.000 0.502 129 W N -0.572 120.648 121.300 -0.132 0.000 1.992 129 W HA 0.778 5.434 4.660 -0.006 0.000 0.360 129 W C 0.038 176.354 176.519 -0.339 0.000 1.369 129 W CA -0.440 56.828 57.345 -0.130 0.000 1.403 129 W CB 0.499 29.960 29.460 0.001 0.000 1.215 129 W HN 0.038 nan 8.180 nan 0.000 0.643 130 K N 1.092 121.325 120.400 -0.279 0.000 2.468 130 K HA 0.154 4.470 4.320 -0.007 0.000 0.252 130 K C 0.854 177.284 176.600 -0.284 0.000 0.932 130 K CA -0.768 55.141 56.287 -0.629 0.000 0.794 130 K CB 3.081 34.788 32.500 -1.323 0.000 1.241 130 K HN 0.355 nan 8.250 nan 0.000 0.428 131 K N 0.523 120.840 120.400 -0.139 0.000 2.057 131 K HA -0.110 4.206 4.320 -0.007 0.000 0.207 131 K C 0.428 177.040 176.600 0.020 0.000 1.049 131 K CA 1.287 57.652 56.287 0.130 0.000 0.931 131 K CB 0.187 32.768 32.500 0.136 0.000 0.714 131 K HN 0.446 nan 8.250 nan 0.000 0.440 132 D N -0.819 119.520 120.400 -0.101 0.000 2.348 132 D HA -0.090 4.546 4.640 -0.007 0.000 0.248 132 D C 0.687 177.059 176.300 0.120 0.000 1.142 132 D CA 0.530 54.506 54.000 -0.041 0.000 0.904 132 D CB 0.032 40.768 40.800 -0.106 0.000 0.901 132 D HN 0.307 nan 8.370 nan 0.000 0.523 133 W N -0.244 120.912 121.300 -0.240 0.000 2.865 133 W HA 0.074 4.730 4.660 -0.007 0.000 0.300 133 W C 0.520 176.884 176.519 -0.259 0.000 1.096 133 W CA -0.262 56.914 57.345 -0.280 0.000 1.524 133 W CB -0.089 29.189 29.460 -0.305 0.000 0.991 133 W HN 0.004 nan 8.180 nan 0.000 0.571 134 H N 1.579 120.762 119.070 0.187 0.000 2.820 134 H HA 0.176 4.728 4.556 -0.006 0.000 0.248 134 H C 0.550 175.877 175.328 -0.002 0.000 1.714 134 H CA -0.119 55.975 56.048 0.078 0.000 1.334 134 H CB -0.428 29.503 29.762 0.282 0.000 1.693 134 H HN -0.278 nan 8.280 nan 0.000 0.548 135 I N 1.205 121.700 120.570 -0.126 0.000 2.720 135 I HA 0.340 4.506 4.170 -0.007 0.000 0.287 135 I C 1.268 177.383 176.117 -0.002 0.000 1.090 135 I CA -0.086 61.188 61.300 -0.044 0.000 1.384 135 I CB 1.128 39.075 38.000 -0.088 0.000 1.420 135 I HN 0.482 nan 8.210 nan 0.000 0.575 136 G N 3.653 112.570 108.800 0.196 0.000 2.692 136 G HA2 0.596 4.552 3.960 -0.007 0.000 0.291 136 G HA3 0.596 4.552 3.960 -0.007 0.000 0.291 136 G C -1.848 173.156 174.900 0.173 0.000 1.423 136 G CA -0.378 44.851 45.100 0.214 0.000 0.843 136 G HN 0.332 nan 8.290 nan 0.000 0.486 137 V N 0.848 120.779 119.914 0.028 0.000 2.448 137 V HA 0.612 4.728 4.120 -0.007 0.000 0.295 137 V C -0.050 176.033 176.094 -0.018 0.000 1.025 137 V CA -0.748 61.464 62.300 -0.146 0.000 0.859 137 V CB 1.608 33.182 31.823 -0.415 0.000 0.988 137 V HN 0.716 nan 8.190 nan 0.000 0.431 138 R N 2.652 123.170 120.500 0.029 0.000 2.637 138 R HA 0.618 4.954 4.340 -0.007 0.000 0.291 138 R C -1.122 175.258 176.300 0.132 0.000 0.963 138 R CA -0.870 55.275 56.100 0.075 0.000 0.901 138 R CB 2.411 32.738 30.300 0.046 0.000 1.160 138 R HN 0.520 nan 8.270 nan 0.000 0.457 139 V N 4.761 124.728 119.914 0.088 0.000 2.409 139 V HA -0.061 4.055 4.120 -0.007 0.000 0.270 139 V C 1.518 177.559 176.094 -0.088 0.000 1.019 139 V CA 0.394 62.658 62.300 -0.061 0.000 1.066 139 V CB 0.348 32.112 31.823 -0.099 0.000 1.021 139 V HN 0.772 nan 8.190 nan 0.000 0.476 140 K N 3.288 123.614 120.400 -0.124 0.000 2.030 140 K HA -0.304 4.012 4.320 -0.007 0.000 0.222 140 K C 2.009 178.567 176.600 -0.069 0.000 1.056 140 K CA 2.519 58.755 56.287 -0.084 0.000 0.957 140 K CB 0.001 32.440 32.500 -0.102 0.000 0.727 140 K HN 0.787 nan 8.250 nan 0.000 0.452 141 E N -0.379 119.768 120.200 -0.089 0.000 2.152 141 E HA -0.118 4.228 4.350 -0.007 0.000 0.192 141 E C 1.652 178.219 176.600 -0.055 0.000 0.983 141 E CA 1.520 57.879 56.400 -0.067 0.000 0.818 141 E CB 0.226 29.882 29.700 -0.074 0.000 0.758 141 E HN 0.485 nan 8.360 nan 0.000 0.467 142 T N -2.305 112.211 114.554 -0.063 0.000 3.051 142 T HA 0.015 4.362 4.350 -0.007 0.000 0.255 142 T C 0.480 175.157 174.700 -0.038 0.000 1.085 142 T CA -0.176 61.894 62.100 -0.050 0.000 1.109 142 T CB 0.350 69.182 68.868 -0.059 0.000 0.921 142 T HN 0.002 nan 8.240 nan 0.000 0.488 143 Q N 0.764 120.544 119.800 -0.034 0.000 2.454 143 Q HA -0.142 4.194 4.340 -0.007 0.000 0.341 143 Q C -0.528 175.460 176.000 -0.021 0.000 1.437 143 Q CA 0.717 56.510 55.803 -0.018 0.000 0.935 143 Q CB -1.326 27.406 28.738 -0.011 0.000 1.164 143 Q HN 0.741 nan 8.270 nan 0.000 0.373 144 K N 1.198 121.583 120.400 -0.025 0.000 2.425 144 K HA 0.412 4.728 4.320 -0.007 0.000 0.259 144 K C -0.324 176.265 176.600 -0.018 0.000 0.978 144 K CA -0.795 55.469 56.287 -0.037 0.000 0.883 144 K CB 0.796 33.253 32.500 -0.071 0.000 1.110 144 K HN 0.186 nan 8.250 nan 0.000 0.436 145 L N 5.647 126.865 121.223 -0.008 0.000 2.534 145 L HA -0.019 4.317 4.340 -0.007 0.000 0.271 145 L C 0.526 177.409 176.870 0.022 0.000 1.178 145 L CA 0.676 55.530 54.840 0.024 0.000 0.907 145 L CB 1.016 43.092 42.059 0.027 0.000 1.164 145 L HN 0.632 nan 8.230 nan 0.000 0.482 146 V N 1.581 121.518 119.914 0.039 0.000 3.398 146 V HA 0.751 4.867 4.120 -0.007 0.000 0.298 146 V C 0.291 176.422 176.094 0.061 0.000 1.496 146 V CA 0.365 62.696 62.300 0.050 0.000 1.044 146 V CB -0.225 31.619 31.823 0.034 0.000 0.880 146 V HN 0.802 nan 8.190 nan 0.000 0.443 147 A N 0.278 123.130 122.820 0.053 0.000 2.574 147 A HA 0.868 5.184 4.320 -0.007 0.000 0.297 147 A C -1.748 175.950 177.584 0.189 0.000 1.062 147 A CA -0.474 51.602 52.037 0.064 0.000 0.686 147 A CB 2.426 21.383 19.000 -0.071 0.000 1.285 147 A HN 0.743 nan 8.150 nan 0.000 0.403 148 F N 2.293 122.268 119.950 0.040 0.000 2.608 148 F HA 0.777 5.300 4.527 -0.006 0.000 0.309 148 F C -1.606 174.237 175.800 0.072 0.000 1.103 148 F CA -0.790 57.246 58.000 0.060 0.000 0.954 148 F CB 1.610 40.637 39.000 0.045 0.000 1.267 148 F HN 0.595 nan 8.300 nan 0.000 0.444 149 I N 5.349 125.453 120.570 -0.776 0.000 2.667 149 I HA 0.329 4.495 4.170 -0.007 0.000 0.288 149 I C -1.446 174.238 176.117 -0.722 0.000 1.267 149 I CA 0.018 60.998 61.300 -0.533 0.000 1.055 149 I CB 1.708 39.567 38.000 -0.236 0.000 1.294 149 I HN 0.727 nan 8.210 nan 0.000 0.429 150 S N 6.691 122.096 115.700 -0.492 0.000 2.651 150 S HA 0.962 5.428 4.470 -0.007 0.000 0.291 150 S C -0.476 174.029 174.600 -0.159 0.000 1.141 150 S CA -0.364 57.701 58.200 -0.226 0.000 1.027 150 S CB 2.143 65.414 63.200 0.118 0.000 1.043 150 S HN 0.993 nan 8.310 nan 0.000 0.530 151 A N 2.447 125.213 122.820 -0.090 0.000 2.374 151 A HA 0.696 5.012 4.320 -0.007 0.000 0.305 151 A C -0.410 177.167 177.584 -0.012 0.000 1.053 151 A CA -0.942 50.972 52.037 -0.206 0.000 0.726 151 A CB 0.815 19.475 19.000 -0.567 0.000 1.229 151 A HN 0.991 nan 8.150 nan 0.000 0.431 152 I N 1.045 121.595 120.570 -0.033 0.000 2.433 152 I HA 0.534 4.700 4.170 -0.007 0.000 0.292 152 I C -2.811 173.331 176.117 0.041 0.000 1.001 152 I CA -2.889 58.463 61.300 0.086 0.000 1.119 152 I CB 1.558 39.584 38.000 0.044 0.000 1.289 152 I HN 0.276 nan 8.210 nan 0.000 0.438 153 P HA 0.242 nan 4.420 nan 0.000 0.276 153 P C -0.424 176.911 177.300 0.058 0.000 1.253 153 P CA 0.098 63.287 63.100 0.147 0.000 0.766 153 P CB 1.486 33.392 31.700 0.343 0.000 0.845 154 V N 0.795 120.718 119.914 0.015 0.000 3.040 154 V HA 0.715 4.831 4.120 -0.007 0.000 0.312 154 V C -0.374 175.717 176.094 -0.006 0.000 1.115 154 V CA -0.783 61.504 62.300 -0.023 0.000 0.998 154 V CB 1.943 33.740 31.823 -0.043 0.000 1.042 154 V HN 0.372 nan 8.190 nan 0.000 0.433 155 T N 4.324 118.861 114.554 -0.029 0.000 2.947 155 T HA 0.572 4.918 4.350 -0.007 0.000 0.337 155 T C -0.096 174.598 174.700 -0.010 0.000 1.139 155 T CA -0.203 61.898 62.100 0.000 0.000 0.992 155 T CB 0.227 69.108 68.868 0.021 0.000 1.043 155 T HN 0.613 nan 8.240 nan 0.000 0.498 156 L N 1.957 123.171 121.223 -0.015 0.000 2.464 156 L HA 0.566 4.902 4.340 -0.007 0.000 0.264 156 L C 1.108 177.958 176.870 -0.033 0.000 1.199 156 L CA -0.424 54.400 54.840 -0.027 0.000 0.818 156 L CB 0.529 42.548 42.059 -0.067 0.000 1.102 156 L HN 0.744 nan 8.230 nan 0.000 0.473 157 G N 1.475 110.267 108.800 -0.013 0.000 4.519 157 G HA2 0.440 4.396 3.960 -0.007 0.000 0.336 157 G HA3 0.440 4.396 3.960 -0.007 0.000 0.336 157 G C -0.631 174.254 174.900 -0.025 0.000 1.491 157 G CA -0.220 44.874 45.100 -0.009 0.000 1.008 157 G HN 0.298 nan 8.290 nan 0.000 0.515 158 V N 2.094 121.957 119.914 -0.087 0.000 2.313 158 V HA 0.251 4.367 4.120 -0.007 0.000 0.252 158 V C 0.996 177.085 176.094 -0.008 0.000 1.112 158 V CA -0.563 61.691 62.300 -0.076 0.000 0.984 158 V CB -0.642 31.049 31.823 -0.219 0.000 1.157 158 V HN 0.880 nan 8.190 nan 0.000 0.493 159 R N 3.760 124.263 120.500 0.006 0.000 3.146 159 R HA -0.219 4.117 4.340 -0.007 0.000 0.250 159 R C 1.400 177.701 176.300 0.002 0.000 0.912 159 R CA 0.491 56.595 56.100 0.007 0.000 0.633 159 R CB -1.590 28.722 30.300 0.019 0.000 1.180 159 R HN 1.320 nan 8.270 nan 0.000 0.464 160 G N -0.149 108.646 108.800 -0.008 0.000 2.302 160 G HA2 -0.414 3.542 3.960 -0.007 0.000 0.263 160 G HA3 -0.414 3.542 3.960 -0.007 0.000 0.263 160 G C 0.216 175.115 174.900 -0.002 0.000 0.995 160 G CA 0.979 46.073 45.100 -0.012 0.000 0.622 160 G HN 0.418 nan 8.290 nan 0.000 0.538 161 K N 1.218 121.622 120.400 0.007 0.000 2.284 161 K HA 0.327 4.643 4.320 -0.007 0.000 0.287 161 K C 0.469 177.057 176.600 -0.020 0.000 1.081 161 K CA -0.296 56.000 56.287 0.016 0.000 0.910 161 K CB 0.867 33.408 32.500 0.069 0.000 1.088 161 K HN 0.422 nan 8.250 nan 0.000 0.478 162 Q N 2.953 122.749 119.800 -0.007 0.000 2.262 162 Q HA 0.094 4.430 4.340 -0.007 0.000 0.272 162 Q C -1.030 174.954 176.000 -0.027 0.000 1.076 162 Q CA -0.131 55.666 55.803 -0.012 0.000 0.905 162 Q CB 0.584 29.331 28.738 0.016 0.000 1.182 162 Q HN 0.277 nan 8.270 nan 0.000 0.390 163 V N 8.296 128.163 119.914 -0.079 0.000 2.349 163 V HA 0.352 4.468 4.120 -0.007 0.000 0.284 163 V C -2.221 173.875 176.094 0.003 0.000 1.014 163 V CA -1.771 60.455 62.300 -0.123 0.000 0.826 163 V CB 1.401 32.959 31.823 -0.441 0.000 1.009 163 V HN 0.825 nan 8.190 nan 0.000 0.431 164 P HA 0.301 nan 4.420 nan 0.000 0.274 164 P C -0.338 177.079 177.300 0.195 0.000 1.291 164 P CA 0.387 63.577 63.100 0.150 0.000 0.815 164 P CB 0.915 32.720 31.700 0.175 0.000 0.897 165 S N 1.785 117.552 115.700 0.112 0.000 2.811 165 S HA 0.651 5.117 4.470 -0.007 0.000 0.311 165 S C -0.559 174.048 174.600 0.011 0.000 1.152 165 S CA -0.750 57.513 58.200 0.105 0.000 0.864 165 S CB 1.816 65.081 63.200 0.109 0.000 1.226 165 S HN 0.266 nan 8.310 nan 0.000 0.541 166 V N 0.581 120.475 119.914 -0.032 0.000 2.962 166 V HA 0.508 4.624 4.120 -0.007 0.000 0.313 166 V C -1.376 174.679 176.094 -0.065 0.000 1.099 166 V CA -0.619 61.598 62.300 -0.138 0.000 0.971 166 V CB 2.135 33.726 31.823 -0.386 0.000 1.028 166 V HN 0.898 nan 8.190 nan 0.000 0.430 167 E N 4.266 124.421 120.200 -0.075 0.000 2.158 167 E HA 0.483 4.829 4.350 -0.007 0.000 0.271 167 E C -1.191 175.358 176.600 -0.085 0.000 0.911 167 E CA -0.623 55.762 56.400 -0.025 0.000 0.767 167 E CB 1.750 31.452 29.700 0.002 0.000 1.120 167 E HN 0.375 nan 8.360 nan 0.000 0.405 168 I N 3.309 123.850 120.570 -0.047 0.000 2.336 168 I HA 0.379 4.545 4.170 -0.007 0.000 0.292 168 I C 0.043 176.111 176.117 -0.081 0.000 0.991 168 I CA -0.377 60.861 61.300 -0.104 0.000 1.227 168 I CB 0.820 38.741 38.000 -0.131 0.000 1.366 168 I HN 0.510 nan 8.210 nan 0.000 0.466 169 N N 5.014 123.614 118.700 -0.167 0.000 2.708 169 N HA 0.434 5.170 4.740 -0.007 0.000 0.257 169 N C -0.414 175.023 175.510 -0.122 0.000 1.373 169 N CA -0.405 52.503 53.050 -0.237 0.000 0.843 169 N CB 2.056 40.194 38.487 -0.582 0.000 1.503 169 N HN 0.523 nan 8.380 nan 0.000 0.504 170 F N -0.856 119.241 119.950 0.245 0.000 3.058 170 F HA -0.264 4.259 4.527 -0.006 0.000 0.295 170 F C 0.330 176.345 175.800 0.357 0.000 0.875 170 F CA -0.346 57.851 58.000 0.329 0.000 1.150 170 F CB -1.127 38.039 39.000 0.277 0.000 1.175 170 F HN 0.277 nan 8.300 nan 0.000 0.599 171 L N 1.964 123.399 121.223 0.353 0.000 2.410 171 L HA 0.533 4.869 4.340 -0.007 0.000 0.273 171 L C -0.034 176.952 176.870 0.195 0.000 1.152 171 L CA -0.159 54.794 54.840 0.188 0.000 0.855 171 L CB 1.272 43.366 42.059 0.059 0.000 1.129 171 L HN 0.370 nan 8.230 nan 0.000 0.463 172 C N 5.544 124.951 119.300 0.179 0.000 2.989 172 C HA 0.664 5.120 4.460 -0.007 0.000 0.397 172 C C -0.889 174.162 174.990 0.101 0.000 1.022 172 C CA -0.607 58.494 59.018 0.139 0.000 1.232 172 C CB 0.639 28.550 27.740 0.286 0.000 1.638 172 C HN 0.761 nan 8.230 nan 0.000 0.534 173 V N 4.696 124.632 119.914 0.037 0.000 2.630 173 V HA 0.414 4.530 4.120 -0.007 0.000 0.305 173 V C 0.144 176.274 176.094 0.059 0.000 1.046 173 V CA -0.410 61.906 62.300 0.026 0.000 0.934 173 V CB 1.678 33.483 31.823 -0.029 0.000 1.003 173 V HN 0.941 nan 8.190 nan 0.000 0.451 174 H N 2.537 121.606 119.070 -0.000 0.000 2.929 174 H HA 0.097 4.649 4.556 -0.007 0.000 0.317 174 H C 1.195 176.529 175.328 0.009 0.000 1.031 174 H CA 0.658 56.716 56.048 0.017 0.000 1.466 174 H CB 0.578 30.357 29.762 0.027 0.000 1.482 174 H HN 0.617 nan 8.280 nan 0.000 0.561 175 K N 2.702 122.835 120.400 -0.445 0.000 2.144 175 K HA -0.319 3.997 4.320 -0.007 0.000 0.209 175 K C 1.731 178.242 176.600 -0.148 0.000 1.047 175 K CA 2.013 58.136 56.287 -0.275 0.000 0.927 175 K CB 0.099 32.412 32.500 -0.312 0.000 0.716 175 K HN 0.606 nan 8.250 nan 0.000 0.454 176 Q N 0.423 120.159 119.800 -0.108 0.000 2.311 176 Q HA -0.050 4.286 4.340 -0.007 0.000 0.203 176 Q C -0.085 175.977 176.000 0.103 0.000 0.954 176 Q CA 0.917 56.767 55.803 0.079 0.000 0.885 176 Q CB 0.314 29.195 28.738 0.239 0.000 0.963 176 Q HN 0.279 nan 8.270 nan 0.000 0.471 177 L N -0.581 120.713 121.223 0.119 0.000 2.784 177 L HA 0.572 4.908 4.340 -0.007 0.000 0.241 177 L C -0.617 176.267 176.870 0.023 0.000 1.352 177 L CA -0.383 54.505 54.840 0.079 0.000 0.911 177 L CB 0.827 42.956 42.059 0.117 0.000 1.227 177 L HN -0.205 nan 8.230 nan 0.000 0.501 178 R N -0.529 119.976 120.500 0.008 0.000 2.782 178 R HA 0.702 5.038 4.340 -0.007 0.000 0.258 178 R C 0.293 176.589 176.300 -0.007 0.000 1.055 178 R CA -0.720 55.373 56.100 -0.012 0.000 1.065 178 R CB 1.653 31.942 30.300 -0.019 0.000 1.172 178 R HN 0.364 nan 8.270 nan 0.000 0.510 179 S N 0.685 116.379 115.700 -0.010 0.000 3.682 179 S HA -0.112 4.354 4.470 -0.007 0.000 0.354 179 S C 0.288 174.883 174.600 -0.008 0.000 1.034 179 S CA 0.910 59.109 58.200 -0.001 0.000 1.084 179 S CB -0.762 62.445 63.200 0.012 0.000 0.903 179 S HN 0.585 nan 8.310 nan 0.000 0.470 180 K N 0.251 120.634 120.400 -0.029 0.000 2.413 180 K HA 0.199 4.515 4.320 -0.007 0.000 0.204 180 K C 0.585 177.147 176.600 -0.064 0.000 1.041 180 K CA -0.385 55.880 56.287 -0.036 0.000 1.082 180 K CB 0.425 32.901 32.500 -0.040 0.000 0.871 180 K HN 0.337 nan 8.250 nan 0.000 0.535 181 R N 0.281 120.736 120.500 -0.075 0.000 3.651 181 R HA -0.184 4.152 4.340 -0.007 0.000 0.292 181 R C 0.929 177.121 176.300 -0.179 0.000 1.161 181 R CA 0.291 56.321 56.100 -0.116 0.000 0.787 181 R CB -2.674 27.576 30.300 -0.084 0.000 1.249 181 R HN 0.219 nan 8.270 nan 0.000 0.476 182 L N 0.110 121.226 121.223 -0.179 0.000 2.270 182 L HA 0.006 4.342 4.340 -0.007 0.000 0.210 182 L C 1.950 178.676 176.870 -0.240 0.000 1.104 182 L CA 1.885 56.594 54.840 -0.217 0.000 0.804 182 L CB 0.011 41.930 42.059 -0.235 0.000 0.937 182 L HN 0.212 nan 8.230 nan 0.000 0.450 183 T N 0.244 114.649 114.554 -0.248 0.000 2.684 183 T HA -0.109 4.237 4.350 -0.007 0.000 0.267 183 T C -0.551 173.858 174.700 -0.484 0.000 1.036 183 T CA 1.610 63.540 62.100 -0.282 0.000 1.148 183 T CB -1.158 67.583 68.868 -0.212 0.000 0.863 183 T HN 0.256 nan 8.240 nan 0.000 0.436 184 P HA -0.076 nan 4.420 nan 0.000 0.214 184 P C 1.741 178.681 177.300 -0.600 0.000 1.163 184 P CA 0.744 63.059 63.100 -1.308 0.000 0.889 184 P CB -0.344 30.542 31.700 -1.357 0.000 0.790 185 V N -0.784 118.927 119.914 -0.338 0.000 2.324 185 V HA -0.262 3.854 4.120 -0.007 0.000 0.250 185 V C 2.474 178.577 176.094 0.015 0.000 1.060 185 V CA 1.777 64.021 62.300 -0.095 0.000 1.042 185 V CB -1.442 30.358 31.823 -0.039 0.000 0.650 185 V HN 0.063 nan 8.190 nan 0.000 0.450 186 L N -0.790 120.397 121.223 -0.059 0.000 1.994 186 L HA -0.166 4.170 4.340 -0.007 0.000 0.208 186 L C 2.394 179.164 176.870 -0.166 0.000 1.071 186 L CA 1.766 56.592 54.840 -0.023 0.000 0.745 186 L CB -0.522 41.488 42.059 -0.082 0.000 0.892 186 L HN 0.222 nan 8.230 nan 0.000 0.431 187 I N -0.272 120.140 120.570 -0.264 0.000 2.142 187 I HA -0.320 3.846 4.170 -0.007 0.000 0.240 187 I C 2.578 178.526 176.117 -0.281 0.000 1.078 187 I CA 1.474 62.586 61.300 -0.313 0.000 1.343 187 I CB -0.344 37.444 38.000 -0.353 0.000 1.046 187 I HN 0.190 nan 8.210 nan 0.000 0.405 188 K N 0.242 120.523 120.400 -0.198 0.000 2.074 188 K HA -0.289 4.027 4.320 -0.007 0.000 0.209 188 K C 2.074 178.553 176.600 -0.203 0.000 1.048 188 K CA 2.042 58.247 56.287 -0.137 0.000 0.926 188 K CB -0.208 32.253 32.500 -0.065 0.000 0.713 188 K HN 0.225 nan 8.250 nan 0.000 0.444 189 E N 1.220 121.265 120.200 -0.258 0.000 2.076 189 E HA -0.129 4.217 4.350 -0.007 0.000 0.190 189 E C 1.770 178.134 176.600 -0.394 0.000 0.979 189 E CA 0.622 56.780 56.400 -0.404 0.000 0.807 189 E CB -0.128 29.140 29.700 -0.720 0.000 0.761 189 E HN 0.172 nan 8.360 nan 0.000 0.454 190 I N 0.517 120.875 120.570 -0.354 0.000 2.315 190 I HA -0.189 3.977 4.170 -0.007 0.000 0.248 190 I C 1.783 177.666 176.117 -0.390 0.000 1.117 190 I CA 1.521 62.606 61.300 -0.359 0.000 1.404 190 I CB -0.683 37.106 38.000 -0.351 0.000 1.071 190 I HN 0.116 nan 8.210 nan 0.000 0.419 191 T N 0.790 115.126 114.554 -0.363 0.000 2.595 191 T HA -0.253 4.093 4.350 -0.007 0.000 0.264 191 T C 2.028 176.559 174.700 -0.281 0.000 1.058 191 T CA 1.806 63.707 62.100 -0.331 0.000 1.166 191 T CB -0.433 68.273 68.868 -0.271 0.000 0.863 191 T HN 0.331 nan 8.240 nan 0.000 0.415 192 R N 0.891 121.253 120.500 -0.229 0.000 2.189 192 R HA -0.238 4.098 4.340 -0.007 0.000 0.252 192 R C 2.616 178.800 176.300 -0.193 0.000 1.134 192 R CA 1.981 57.966 56.100 -0.192 0.000 0.954 192 R CB -0.182 30.002 30.300 -0.193 0.000 0.890 192 R HN 0.395 nan 8.270 nan 0.000 0.443 193 R N -0.623 119.762 120.500 -0.191 0.000 2.075 193 R HA -0.075 4.261 4.340 -0.007 0.000 0.232 193 R C 2.341 178.650 176.300 0.014 0.000 1.126 193 R CA 1.498 57.553 56.100 -0.075 0.000 0.963 193 R CB -0.287 30.008 30.300 -0.008 0.000 0.858 193 R HN 0.148 nan 8.270 nan 0.000 0.435 194 V N 1.864 121.668 119.914 -0.183 0.000 2.427 194 V HA -0.234 3.882 4.120 -0.007 0.000 0.248 194 V C 1.724 177.616 176.094 -0.338 0.000 1.051 194 V CA 1.761 63.883 62.300 -0.296 0.000 1.048 194 V CB -0.633 30.773 31.823 -0.694 0.000 0.666 194 V HN 0.416 nan 8.190 nan 0.000 0.456 195 N N -0.202 118.223 118.700 -0.458 0.000 2.166 195 N HA -0.175 4.561 4.740 -0.007 0.000 0.186 195 N C 1.778 176.956 175.510 -0.554 0.000 1.019 195 N CA 0.783 53.359 53.050 -0.790 0.000 0.856 195 N CB -0.100 38.010 38.487 -0.628 0.000 0.993 195 N HN 0.300 nan 8.380 nan 0.000 0.426 196 K N 0.658 120.906 120.400 -0.253 0.000 2.280 196 K HA -0.012 4.304 4.320 -0.007 0.000 0.202 196 K C 1.162 177.710 176.600 -0.087 0.000 1.047 196 K CA 0.551 56.764 56.287 -0.122 0.000 0.942 196 K CB -0.203 32.251 32.500 -0.075 0.000 0.739 196 K HN 0.321 nan 8.250 nan 0.000 0.457 197 C N 0.791 120.040 119.300 -0.084 0.000 2.693 197 C HA 0.106 4.562 4.460 -0.007 0.000 0.286 197 C C 0.375 175.329 174.990 -0.060 0.000 1.277 197 C CA -0.725 58.281 59.018 -0.021 0.000 1.705 197 C CB -1.314 26.506 27.740 0.132 0.000 1.879 197 C HN 0.516 nan 8.230 nan 0.000 0.607 198 D N 0.429 120.723 120.400 -0.177 0.000 2.800 198 D HA -0.171 4.465 4.640 -0.007 0.000 0.232 198 D C -0.409 175.725 176.300 -0.276 0.000 1.137 198 D CA 0.619 54.570 54.000 -0.082 0.000 0.718 198 D CB -1.084 39.838 40.800 0.204 0.000 1.084 198 D HN 0.568 nan 8.370 nan 0.000 0.432 199 I N -0.775 119.404 120.570 -0.651 0.000 2.404 199 I HA 0.375 4.541 4.170 -0.007 0.000 0.293 199 I C 0.402 176.046 176.117 -0.788 0.000 0.992 199 I CA -0.687 60.337 61.300 -0.460 0.000 1.149 199 I CB 1.370 39.252 38.000 -0.198 0.000 1.315 199 I HN 0.041 nan 8.210 nan 0.000 0.446 200 W N 3.124 124.322 121.300 -0.170 0.000 2.534 200 W HA 0.265 4.921 4.660 -0.006 0.000 0.339 200 W C 0.360 176.576 176.519 -0.505 0.000 0.961 200 W CA -0.117 57.020 57.345 -0.346 0.000 1.545 200 W CB 0.403 29.593 29.460 -0.450 0.000 1.104 200 W HN 0.382 nan 8.180 nan 0.000 0.538 201 H N 0.025 119.253 119.070 0.264 0.000 2.894 201 H HA 0.819 5.371 4.556 -0.007 0.000 0.368 201 H C -0.657 174.805 175.328 0.224 0.000 1.181 201 H CA -1.040 55.170 56.048 0.270 0.000 1.146 201 H CB 1.867 31.742 29.762 0.190 0.000 1.839 201 H HN -0.204 nan 8.280 nan 0.000 0.557 202 A N 1.719 124.806 122.820 0.445 0.000 2.517 202 A HA 0.418 4.734 4.320 -0.007 0.000 0.297 202 A C -1.659 176.139 177.584 0.356 0.000 1.050 202 A CA -0.584 51.649 52.037 0.328 0.000 0.694 202 A CB 1.746 20.914 19.000 0.281 0.000 1.277 202 A HN 0.408 nan 8.150 nan 0.000 0.400 203 L N 3.274 124.641 121.223 0.240 0.000 2.275 203 L HA 0.814 5.150 4.340 -0.007 0.000 0.288 203 L C -1.084 175.949 176.870 0.272 0.000 1.046 203 L CA -0.219 54.749 54.840 0.214 0.000 0.805 203 L CB 0.582 42.737 42.059 0.159 0.000 1.193 203 L HN 0.720 nan 8.230 nan 0.000 0.426 204 Y N 1.403 121.803 120.300 0.167 0.000 2.421 204 Y HA 0.766 5.312 4.550 -0.007 0.000 0.339 204 Y C -0.621 175.376 175.900 0.162 0.000 0.996 204 Y CA -1.040 57.134 58.100 0.124 0.000 1.046 204 Y CB 1.055 39.572 38.460 0.095 0.000 1.226 204 Y HN 0.656 nan 8.280 nan 0.000 0.445 205 T N 1.107 115.738 114.554 0.128 0.000 2.779 205 T HA 0.940 5.286 4.350 -0.007 0.000 0.280 205 T C -0.449 174.334 174.700 0.140 0.000 0.987 205 T CA -0.237 61.833 62.100 -0.050 0.000 0.966 205 T CB 1.149 69.767 68.868 -0.417 0.000 0.933 205 T HN 1.291 nan 8.240 nan 0.000 0.442 206 A N 2.268 125.236 122.820 0.247 0.000 2.479 206 A HA 0.913 5.229 4.320 -0.007 0.000 0.296 206 A C 1.094 178.840 177.584 0.270 0.000 1.121 206 A CA -0.507 51.696 52.037 0.278 0.000 0.743 206 A CB 1.175 20.346 19.000 0.284 0.000 1.323 206 A HN 1.030 nan 8.150 nan 0.000 0.415 207 G N 0.103 109.057 108.800 0.256 0.000 2.408 207 G HA2 0.235 4.191 3.960 -0.007 0.000 0.213 207 G HA3 0.235 4.191 3.960 -0.007 0.000 0.213 207 G C 0.933 175.986 174.900 0.255 0.000 1.177 207 G CA 1.098 46.360 45.100 0.270 0.000 0.802 207 G HN 0.967 nan 8.290 nan 0.000 0.533 208 I N 0.239 120.943 120.570 0.223 0.000 3.211 208 I HA 0.420 4.586 4.170 -0.007 0.000 0.297 208 I C -0.440 175.825 176.117 0.246 0.000 1.095 208 I CA -0.636 60.787 61.300 0.205 0.000 1.239 208 I CB 0.992 39.089 38.000 0.161 0.000 1.455 208 I HN -0.114 nan 8.210 nan 0.000 0.630 209 V N 4.842 124.895 119.914 0.233 0.000 2.364 209 V HA 0.424 4.540 4.120 -0.007 0.000 0.272 209 V C 0.454 176.698 176.094 0.250 0.000 1.036 209 V CA -0.394 62.086 62.300 0.301 0.000 0.880 209 V CB 0.778 32.766 31.823 0.276 0.000 0.991 209 V HN 0.553 nan 8.190 nan 0.000 0.460 210 L N 6.574 127.917 121.223 0.200 0.000 2.301 210 L HA 0.614 4.950 4.340 -0.007 0.000 0.264 210 L C -2.432 174.319 176.870 -0.199 0.000 1.016 210 L CA -2.250 52.452 54.840 -0.229 0.000 0.821 210 L CB 2.849 44.377 42.059 -0.885 0.000 1.346 210 L HN 0.350 nan 8.230 nan 0.000 0.429 211 P HA 0.154 nan 4.420 nan 0.000 0.269 211 P C -0.052 176.932 177.300 -0.527 0.000 1.252 211 P CA 0.367 62.996 63.100 -0.785 0.000 0.780 211 P CB 1.247 32.762 31.700 -0.309 0.000 0.829 212 A N 4.050 126.555 122.820 -0.526 0.000 2.469 212 A HA 0.018 4.334 4.320 -0.007 0.000 0.219 212 A C -2.330 175.148 177.584 -0.176 0.000 2.868 212 A CA -0.369 51.554 52.037 -0.191 0.000 1.570 212 A CB -1.715 17.287 19.000 0.004 0.000 0.161 212 A HN 0.401 nan 8.150 nan 0.000 0.546 213 P HA 0.175 nan 4.420 nan 0.000 0.260 213 P C 1.010 178.160 177.300 -0.250 0.000 1.207 213 P CA 0.854 63.639 63.100 -0.526 0.000 0.780 213 P CB 1.151 32.612 31.700 -0.397 0.000 0.789 214 V N 2.794 122.578 119.914 -0.216 0.000 2.591 214 V HA -0.037 4.079 4.120 -0.007 0.000 0.249 214 V C 0.950 176.990 176.094 -0.089 0.000 1.053 214 V CA 1.961 64.200 62.300 -0.102 0.000 1.068 214 V CB 0.112 31.903 31.823 -0.054 0.000 0.689 214 V HN 0.716 nan 8.190 nan 0.000 0.462 215 S N -1.912 113.730 115.700 -0.096 0.000 2.547 215 S HA 0.562 5.028 4.470 -0.007 0.000 0.270 215 S C -0.807 173.799 174.600 0.010 0.000 1.150 215 S CA -0.342 57.813 58.200 -0.074 0.000 0.850 215 S CB 2.224 65.321 63.200 -0.171 0.000 1.118 215 S HN 0.294 nan 8.310 nan 0.000 0.461 216 T N 2.439 117.003 114.554 0.016 0.000 2.881 216 T HA 0.678 5.024 4.350 -0.007 0.000 0.290 216 T C -0.779 173.988 174.700 0.112 0.000 1.000 216 T CA -0.396 61.753 62.100 0.081 0.000 0.978 216 T CB 0.761 69.626 68.868 -0.005 0.000 0.997 216 T HN 0.763 nan 8.240 nan 0.000 0.443 217 C N 1.636 121.057 119.300 0.202 0.000 3.119 217 C HA 0.843 5.299 4.460 -0.007 0.000 0.359 217 C C -0.228 174.883 174.990 0.202 0.000 1.486 217 C CA -1.091 58.023 59.018 0.161 0.000 1.556 217 C CB 1.762 29.580 27.740 0.130 0.000 2.063 217 C HN 0.933 nan 8.230 nan 0.000 0.454 218 R N 0.097 120.638 120.500 0.068 0.000 2.538 218 R HA 0.429 4.765 4.340 -0.007 0.000 0.292 218 R C -1.813 174.409 176.300 -0.130 0.000 1.008 218 R CA -0.286 55.783 56.100 -0.051 0.000 0.896 218 R CB 0.818 31.088 30.300 -0.050 0.000 1.187 218 R HN 0.828 nan 8.270 nan 0.000 0.440 219 Y N 1.974 122.228 120.300 -0.076 0.000 2.597 219 Y HA 0.045 4.591 4.550 -0.006 0.000 0.336 219 Y C 1.068 176.822 175.900 -0.244 0.000 1.216 219 Y CA 0.975 59.022 58.100 -0.089 0.000 1.463 219 Y CB 0.977 39.406 38.460 -0.051 0.000 1.303 219 Y HN 0.569 nan 8.280 nan 0.000 0.576 220 T N -0.189 114.350 114.554 -0.025 0.000 2.906 220 T HA 0.496 4.842 4.350 -0.007 0.000 0.295 220 T C -1.242 173.443 174.700 -0.025 0.000 1.061 220 T CA -1.145 60.896 62.100 -0.099 0.000 1.000 220 T CB 1.565 70.493 68.868 0.100 0.000 1.103 220 T HN 0.476 nan 8.240 nan 0.000 0.486 221 H N 1.241 120.386 119.070 0.125 0.000 2.547 221 H HA 0.575 5.127 4.556 -0.006 0.000 0.342 221 H C -0.456 174.784 175.328 -0.147 0.000 1.048 221 H CA -0.847 55.185 56.048 -0.026 0.000 1.204 221 H CB 1.597 31.308 29.762 -0.084 0.000 1.493 221 H HN 0.397 nan 8.280 nan 0.000 0.511 222 R N 3.980 124.340 120.500 -0.233 0.000 2.337 222 R HA 0.329 4.665 4.340 -0.007 0.000 0.319 222 R C -2.995 173.128 176.300 -0.295 0.000 0.954 222 R CA -2.135 53.651 56.100 -0.523 0.000 0.840 222 R CB 1.111 30.645 30.300 -1.276 0.000 1.164 222 R HN 0.383 nan 8.270 nan 0.000 0.472 223 P HA 0.122 nan 4.420 nan 0.000 0.271 223 P C 0.150 177.340 177.300 -0.184 0.000 1.216 223 P CA 0.020 63.041 63.100 -0.131 0.000 0.771 223 P CB 0.717 32.442 31.700 0.041 0.000 0.864 224 L N 1.265 122.367 121.223 -0.201 0.000 2.781 224 L HA 0.349 4.685 4.340 -0.007 0.000 0.245 224 L C 0.652 177.421 176.870 -0.167 0.000 1.118 224 L CA 0.449 55.152 54.840 -0.229 0.000 0.918 224 L CB 0.055 41.940 42.059 -0.291 0.000 1.246 224 L HN 0.310 nan 8.230 nan 0.000 0.526 225 N N -0.825 117.795 118.700 -0.133 0.000 2.824 225 N HA 0.018 4.754 4.740 -0.007 0.000 0.224 225 N C -0.141 175.329 175.510 -0.067 0.000 1.418 225 N CA -0.527 52.461 53.050 -0.104 0.000 0.743 225 N CB 0.184 38.569 38.487 -0.170 0.000 1.395 225 N HN 0.185 nan 8.380 nan 0.000 0.548 226 W N 2.795 124.010 121.300 -0.142 0.000 2.381 226 W HA -0.039 4.618 4.660 -0.006 0.000 0.301 226 W C 1.987 178.468 176.519 -0.063 0.000 1.205 226 W CA 1.534 58.813 57.345 -0.111 0.000 1.285 226 W CB 0.282 29.674 29.460 -0.115 0.000 1.133 226 W HN 0.402 nan 8.180 nan 0.000 0.521 227 K N 1.111 121.660 120.400 0.249 0.000 2.059 227 K HA -0.282 4.034 4.320 -0.007 0.000 0.212 227 K C 2.061 178.624 176.600 -0.061 0.000 1.050 227 K CA 2.314 58.699 56.287 0.164 0.000 0.927 227 K CB -0.527 32.071 32.500 0.163 0.000 0.714 227 K HN 0.137 nan 8.250 nan 0.000 0.447 228 K N -0.015 120.269 120.400 -0.193 0.000 2.001 228 K HA -0.063 4.253 4.320 -0.007 0.000 0.208 228 K C 2.095 178.385 176.600 -0.516 0.000 1.048 228 K CA 1.413 57.413 56.287 -0.479 0.000 0.932 228 K CB -0.184 31.923 32.500 -0.655 0.000 0.715 228 K HN 0.139 nan 8.250 nan 0.000 0.437 229 L N 0.242 121.178 121.223 -0.477 0.000 2.079 229 L HA -0.226 4.110 4.340 -0.007 0.000 0.210 229 L C 2.454 179.060 176.870 -0.440 0.000 1.081 229 L CA 1.481 56.045 54.840 -0.459 0.000 0.752 229 L CB -0.482 41.325 42.059 -0.421 0.000 0.896 229 L HN 0.337 nan 8.230 nan 0.000 0.433 230 Y N 0.691 120.521 120.300 -0.783 0.000 2.200 230 Y HA -0.204 4.343 4.550 -0.006 0.000 0.290 230 Y C 2.410 178.095 175.900 -0.358 0.000 1.137 230 Y CA 1.267 58.922 58.100 -0.743 0.000 1.163 230 Y CB 0.219 37.949 38.460 -1.216 0.000 0.988 230 Y HN 0.098 nan 8.280 nan 0.000 0.518 231 E N -0.166 119.849 120.200 -0.309 0.000 2.516 231 E HA -0.023 4.323 4.350 -0.007 0.000 0.199 231 E C 0.784 177.277 176.600 -0.180 0.000 1.069 231 E CA 0.400 56.674 56.400 -0.210 0.000 0.876 231 E CB 0.416 30.140 29.700 0.040 0.000 0.843 231 E HN 0.336 nan 8.360 nan 0.000 0.530 232 V N 0.714 120.481 119.914 -0.244 0.000 3.253 232 V HA -0.013 4.103 4.120 -0.007 0.000 0.320 232 V C -0.313 175.755 176.094 -0.044 0.000 1.442 232 V CA -0.102 62.091 62.300 -0.179 0.000 1.097 232 V CB 0.080 31.683 31.823 -0.367 0.000 1.008 232 V HN 0.036 nan 8.190 nan 0.000 0.463 233 D N -0.389 119.936 120.400 -0.126 0.000 2.882 233 D HA -0.247 4.390 4.640 -0.007 0.000 0.229 233 D C 0.633 176.934 176.300 0.001 0.000 1.167 233 D CA 1.008 54.959 54.000 -0.082 0.000 0.759 233 D CB -1.275 39.506 40.800 -0.032 0.000 1.088 233 D HN 0.467 nan 8.370 nan 0.000 0.425 234 F N -0.186 119.591 119.950 -0.289 0.000 2.746 234 F HA 0.181 4.704 4.527 -0.006 0.000 0.297 234 F C 1.407 177.037 175.800 -0.285 0.000 1.113 234 F CA 0.756 58.563 58.000 -0.322 0.000 1.367 234 F CB 0.990 39.752 39.000 -0.396 0.000 1.111 234 F HN -0.064 nan 8.300 nan 0.000 0.590 235 T N -1.176 113.309 114.554 -0.114 0.000 3.047 235 T HA 0.556 4.902 4.350 -0.007 0.000 0.340 235 T C -0.006 174.715 174.700 0.035 0.000 1.421 235 T CA -0.346 61.712 62.100 -0.071 0.000 1.090 235 T CB 0.658 69.482 68.868 -0.074 0.000 1.292 235 T HN 0.137 nan 8.240 nan 0.000 0.480 236 G N 1.836 110.713 108.800 0.128 0.000 2.509 236 G HA2 0.687 4.643 3.960 -0.007 0.000 0.269 236 G HA3 0.687 4.643 3.960 -0.007 0.000 0.269 236 G C -0.927 174.205 174.900 0.387 0.000 1.416 236 G CA -0.668 44.587 45.100 0.258 0.000 1.052 236 G HN 0.918 nan 8.290 nan 0.000 0.542 237 L N 0.218 121.644 121.223 0.338 0.000 2.409 237 L HA 0.524 4.860 4.340 -0.007 0.000 0.272 237 L C -2.385 174.575 176.870 0.150 0.000 0.980 237 L CA -1.700 53.285 54.840 0.242 0.000 0.826 237 L CB 2.428 44.590 42.059 0.171 0.000 1.268 237 L HN 0.268 nan 8.230 nan 0.000 0.407 238 P HA 0.208 nan 4.420 nan 0.000 0.276 238 P C -1.359 176.028 177.300 0.145 0.000 1.243 238 P CA -0.286 62.876 63.100 0.104 0.000 0.768 238 P CB 0.392 32.130 31.700 0.062 0.000 0.856 239 D N 2.691 123.156 120.400 0.108 0.000 2.658 239 D HA 0.138 4.774 4.640 -0.007 0.000 0.230 239 D C 1.283 177.623 176.300 0.065 0.000 1.118 239 D CA 1.392 55.440 54.000 0.080 0.000 0.848 239 D CB -0.163 40.672 40.800 0.058 0.000 1.160 239 D HN 0.742 nan 8.370 nan 0.000 0.497 240 G N 2.301 111.118 108.800 0.029 0.000 2.417 240 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.291 240 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.291 240 G C -0.472 174.339 174.900 -0.148 0.000 1.094 240 G CA -0.232 44.836 45.100 -0.052 0.000 1.146 240 G HN 0.799 nan 8.290 nan 0.000 0.519 241 H N -0.164 118.877 119.070 -0.049 0.000 3.128 241 H HA 0.339 4.891 4.556 -0.007 0.000 0.336 241 H C 0.693 175.954 175.328 -0.113 0.000 1.026 241 H CA 0.175 56.168 56.048 -0.092 0.000 1.376 241 H CB 1.475 31.167 29.762 -0.116 0.000 1.882 241 H HN 0.531 nan 8.280 nan 0.000 0.479 242 T N 0.038 114.585 114.554 -0.011 0.000 2.903 242 T HA 0.008 4.354 4.350 -0.007 0.000 0.314 242 T C 1.363 175.981 174.700 -0.136 0.000 1.078 242 T CA -0.456 61.611 62.100 -0.056 0.000 1.114 242 T CB 1.558 70.389 68.868 -0.061 0.000 0.987 242 T HN 0.647 nan 8.240 nan 0.000 0.548 243 E N 0.259 120.383 120.200 -0.127 0.000 2.209 243 E HA -0.195 4.151 4.350 -0.007 0.000 0.196 243 E C 2.008 178.469 176.600 -0.232 0.000 0.993 243 E CA 1.032 57.322 56.400 -0.184 0.000 0.819 243 E CB 0.057 29.751 29.700 -0.011 0.000 0.745 243 E HN 0.878 nan 8.360 nan 0.000 0.477 244 E N 0.423 120.533 120.200 -0.149 0.000 2.047 244 E HA -0.207 4.139 4.350 -0.007 0.000 0.191 244 E C 1.560 178.042 176.600 -0.196 0.000 0.987 244 E CA 1.081 57.400 56.400 -0.135 0.000 0.799 244 E CB 0.107 29.759 29.700 -0.079 0.000 0.752 244 E HN 0.210 nan 8.360 nan 0.000 0.449 245 D N 0.345 120.634 120.400 -0.185 0.000 2.160 245 D HA -0.237 4.399 4.640 -0.007 0.000 0.189 245 D C 1.997 178.102 176.300 -0.325 0.000 1.003 245 D CA 1.602 55.501 54.000 -0.167 0.000 0.846 245 D CB -0.190 40.616 40.800 0.010 0.000 0.949 245 D HN 0.261 nan 8.370 nan 0.000 0.446 246 M N 0.335 119.575 119.600 -0.600 0.000 2.080 246 M HA -0.147 4.329 4.480 -0.007 0.000 0.260 246 M C 2.379 178.274 176.300 -0.676 0.000 1.068 246 M CA 0.890 55.635 55.300 -0.926 0.000 1.109 246 M CB -1.050 30.329 32.600 -2.034 0.000 1.342 246 M HN 0.070 nan 8.290 nan 0.000 0.405 247 I N 0.805 121.061 120.570 -0.523 0.000 2.151 247 I HA -0.256 3.910 4.170 -0.007 0.000 0.243 247 I C 2.701 178.714 176.117 -0.173 0.000 1.080 247 I CA 1.877 63.045 61.300 -0.220 0.000 1.339 247 I CB -1.843 36.094 38.000 -0.106 0.000 1.039 247 I HN 0.224 nan 8.210 nan 0.000 0.409 248 A N 0.431 123.146 122.820 -0.176 0.000 1.898 248 A HA -0.228 4.088 4.320 -0.007 0.000 0.216 248 A C 2.289 179.794 177.584 -0.132 0.000 1.181 248 A CA 1.738 53.699 52.037 -0.127 0.000 0.620 248 A CB -0.657 18.280 19.000 -0.106 0.000 0.819 248 A HN 0.435 nan 8.150 nan 0.000 0.442 249 E N 0.350 120.442 120.200 -0.180 0.000 2.265 249 E HA -0.156 4.190 4.350 -0.007 0.000 0.196 249 E C 1.504 178.020 176.600 -0.141 0.000 0.996 249 E CA 1.718 58.020 56.400 -0.164 0.000 0.832 249 E CB -0.096 29.471 29.700 -0.222 0.000 0.756 249 E HN 0.625 nan 8.360 nan 0.000 0.491 250 N N -0.270 118.337 118.700 -0.155 0.000 2.463 250 N HA 0.146 4.882 4.740 -0.007 0.000 0.183 250 N C -0.174 175.273 175.510 -0.104 0.000 1.064 250 N CA 0.664 53.642 53.050 -0.121 0.000 0.879 250 N CB -0.017 38.404 38.487 -0.108 0.000 1.148 250 N HN 0.148 nan 8.380 nan 0.000 0.451 251 A N 1.976 124.739 122.820 -0.095 0.000 2.600 251 A HA 0.032 4.348 4.320 -0.007 0.000 0.244 251 A C -0.057 177.471 177.584 -0.093 0.000 1.016 251 A CA 0.444 52.428 52.037 -0.087 0.000 0.778 251 A CB -0.197 18.761 19.000 -0.070 0.000 0.920 251 A HN 0.126 nan 8.150 nan 0.000 0.513 252 L N 3.936 125.081 121.223 -0.131 0.000 2.334 252 L HA 0.598 4.934 4.340 -0.007 0.000 0.272 252 L C -1.668 175.126 176.870 -0.126 0.000 1.020 252 L CA -1.847 52.889 54.840 -0.173 0.000 0.812 252 L CB 0.651 42.530 42.059 -0.301 0.000 1.264 252 L HN 0.529 nan 8.230 nan 0.000 0.439 253 P HA 0.249 nan 4.420 nan 0.000 0.273 253 P C -0.116 177.128 177.300 -0.094 0.000 1.250 253 P CA -0.336 62.726 63.100 -0.063 0.000 0.793 253 P CB 0.580 32.274 31.700 -0.010 0.000 1.011 254 A N 0.727 123.508 122.820 -0.065 0.000 1.970 254 A HA -0.012 4.304 4.320 -0.007 0.000 0.216 254 A C 0.678 178.223 177.584 -0.065 0.000 1.170 254 A CA 1.274 53.271 52.037 -0.066 0.000 0.645 254 A CB -0.356 18.617 19.000 -0.044 0.000 0.816 254 A HN 0.515 nan 8.150 nan 0.000 0.447 255 K N 0.455 120.825 120.400 -0.049 0.000 2.259 255 K HA 0.445 4.761 4.320 -0.007 0.000 0.249 255 K C -0.430 176.148 176.600 -0.037 0.000 0.942 255 K CA -0.360 55.906 56.287 -0.035 0.000 0.816 255 K CB 1.634 34.127 32.500 -0.012 0.000 1.155 255 K HN 0.273 nan 8.250 nan 0.000 0.428 256 T N -0.549 113.984 114.554 -0.035 0.000 2.855 256 T HA 0.080 4.426 4.350 -0.007 0.000 0.314 256 T C 0.853 175.566 174.700 0.022 0.000 1.077 256 T CA -0.257 61.831 62.100 -0.020 0.000 1.095 256 T CB 1.216 70.074 68.868 -0.017 0.000 0.987 256 T HN 0.574 nan 8.240 nan 0.000 0.546 257 K N 0.276 120.706 120.400 0.050 0.000 2.240 257 K HA 0.113 4.429 4.320 -0.007 0.000 0.202 257 K C 1.044 177.670 176.600 0.044 0.000 1.053 257 K CA 0.258 56.576 56.287 0.052 0.000 0.973 257 K CB 0.052 32.595 32.500 0.072 0.000 0.924 257 K HN 0.903 nan 8.250 nan 0.000 0.477 258 T N 0.331 114.919 114.554 0.057 0.000 2.902 258 T HA 0.271 4.617 4.350 -0.007 0.000 0.301 258 T C 0.166 174.903 174.700 0.061 0.000 1.012 258 T CA -0.569 61.566 62.100 0.060 0.000 1.151 258 T CB 1.139 70.059 68.868 0.086 0.000 0.946 258 T HN 0.200 nan 8.240 nan 0.000 0.542 259 A N 2.822 125.673 122.820 0.051 0.000 2.492 259 A HA 0.547 4.863 4.320 -0.007 0.000 0.254 259 A C 1.648 179.266 177.584 0.057 0.000 1.091 259 A CA -0.005 52.060 52.037 0.047 0.000 0.768 259 A CB -1.169 17.853 19.000 0.038 0.000 1.028 259 A HN 2.415 nan 8.150 nan 0.000 0.498 260 G N 1.464 110.298 108.800 0.056 0.000 2.147 260 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.244 260 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.244 260 G C 0.136 175.081 174.900 0.075 0.000 1.005 260 G CA 0.252 45.388 45.100 0.060 0.000 0.713 260 G HN 1.014 nan 8.290 nan 0.000 0.515 261 L N 0.504 121.779 121.223 0.087 0.000 2.433 261 L HA 0.538 4.874 4.340 -0.007 0.000 0.275 261 L C 0.824 177.763 176.870 0.115 0.000 1.128 261 L CA -0.320 54.585 54.840 0.107 0.000 0.875 261 L CB 0.495 42.629 42.059 0.125 0.000 1.171 261 L HN 0.418 nan 8.230 nan 0.000 0.463 262 R N 4.406 124.981 120.500 0.125 0.000 2.837 262 R HA 0.333 4.669 4.340 -0.007 0.000 0.271 262 R C -0.888 175.508 176.300 0.160 0.000 0.993 262 R CA -0.938 55.240 56.100 0.131 0.000 0.931 262 R CB 1.754 32.104 30.300 0.084 0.000 1.206 262 R HN 0.486 nan 8.270 nan 0.000 0.474 263 K N 2.786 123.268 120.400 0.137 0.000 2.416 263 K HA 0.043 4.359 4.320 -0.007 0.000 0.283 263 K C -0.260 176.308 176.600 -0.053 0.000 1.037 263 K CA -0.334 55.947 56.287 -0.011 0.000 0.995 263 K CB 0.449 32.926 32.500 -0.039 0.000 0.938 263 K HN 0.390 nan 8.250 nan 0.000 0.475 264 L N 4.520 125.680 121.223 -0.106 0.000 2.540 264 L HA 0.039 4.375 4.340 -0.007 0.000 0.276 264 L C -0.577 176.266 176.870 -0.045 0.000 1.212 264 L CA 1.149 55.967 54.840 -0.037 0.000 0.893 264 L CB 0.224 42.285 42.059 0.005 0.000 1.138 264 L HN 0.558 nan 8.230 nan 0.000 0.491 265 K N 3.390 123.782 120.400 -0.013 0.000 2.306 265 K HA 0.333 4.649 4.320 -0.007 0.000 0.236 265 K C 0.772 177.376 176.600 0.006 0.000 1.013 265 K CA -0.591 55.690 56.287 -0.010 0.000 0.857 265 K CB 1.693 34.192 32.500 -0.002 0.000 1.214 265 K HN 0.629 nan 8.250 nan 0.000 0.449 266 K N 0.194 120.599 120.400 0.008 0.000 2.209 266 K HA -0.168 4.148 4.320 -0.007 0.000 0.204 266 K C 0.953 177.570 176.600 0.029 0.000 1.048 266 K CA 1.498 57.799 56.287 0.022 0.000 0.940 266 K CB 0.009 32.521 32.500 0.021 0.000 0.729 266 K HN 0.350 nan 8.250 nan 0.000 0.451 267 E N 1.700 121.914 120.200 0.024 0.000 2.153 267 E HA -0.146 4.200 4.350 -0.007 0.000 0.194 267 E C 1.460 178.078 176.600 0.031 0.000 0.988 267 E CA 1.386 57.802 56.400 0.026 0.000 0.811 267 E CB -0.189 29.525 29.700 0.023 0.000 0.746 267 E HN 0.392 nan 8.360 nan 0.000 0.466 268 D N -0.083 120.336 120.400 0.031 0.000 2.277 268 D HA -0.036 4.600 4.640 -0.007 0.000 0.208 268 D C 1.920 178.242 176.300 0.037 0.000 0.962 268 D CA 0.333 54.352 54.000 0.032 0.000 0.865 268 D CB 0.023 40.840 40.800 0.030 0.000 0.939 268 D HN 0.228 nan 8.370 nan 0.000 0.510 269 I N 1.883 122.486 120.570 0.055 0.000 2.068 269 I HA -0.325 3.841 4.170 -0.007 0.000 0.238 269 I C 2.168 178.323 176.117 0.063 0.000 1.046 269 I CA 1.358 62.714 61.300 0.093 0.000 1.306 269 I CB -0.343 37.725 38.000 0.114 0.000 1.023 269 I HN -0.104 nan 8.210 nan 0.000 0.399 270 D N 0.148 120.587 120.400 0.065 0.000 2.157 270 D HA -0.296 4.340 4.640 -0.007 0.000 0.191 270 D C 2.073 178.408 176.300 0.059 0.000 1.004 270 D CA 1.881 55.933 54.000 0.087 0.000 0.854 270 D CB -0.285 40.555 40.800 0.067 0.000 0.936 270 D HN 0.489 nan 8.370 nan 0.000 0.446 271 Q N 0.299 120.119 119.800 0.033 0.000 2.016 271 Q HA -0.125 4.211 4.340 -0.007 0.000 0.200 271 Q C 2.353 178.345 176.000 -0.013 0.000 0.978 271 Q CA 1.266 57.080 55.803 0.017 0.000 0.833 271 Q CB 0.107 28.861 28.738 0.026 0.000 0.895 271 Q HN 0.081 nan 8.270 nan 0.000 0.427 272 V N 0.700 120.590 119.914 -0.039 0.000 2.295 272 V HA -0.241 3.875 4.120 -0.007 0.000 0.246 272 V C 2.101 178.039 176.094 -0.260 0.000 1.049 272 V CA 1.895 64.115 62.300 -0.133 0.000 1.024 272 V CB -0.831 30.875 31.823 -0.195 0.000 0.648 272 V HN 0.444 nan 8.190 nan 0.000 0.447 273 F N 1.309 120.903 119.950 -0.592 0.000 2.202 273 F HA -0.170 4.353 4.527 -0.007 0.000 0.301 273 F C 2.268 177.849 175.800 -0.365 0.000 1.082 273 F CA 2.128 59.589 58.000 -0.898 0.000 1.313 273 F CB -0.251 38.276 39.000 -0.788 0.000 1.024 273 F HN 0.182 nan 8.300 nan 0.000 0.495 274 E N 0.299 120.340 120.200 -0.265 0.000 2.028 274 E HA -0.151 4.195 4.350 -0.007 0.000 0.190 274 E C 2.112 178.645 176.600 -0.112 0.000 0.984 274 E CA 1.262 57.520 56.400 -0.236 0.000 0.800 274 E CB -0.700 28.942 29.700 -0.097 0.000 0.758 274 E HN 0.376 nan 8.360 nan 0.000 0.448 275 L N 0.051 121.272 121.223 -0.003 0.000 2.043 275 L HA -0.133 4.203 4.340 -0.007 0.000 0.212 275 L C 2.089 179.078 176.870 0.199 0.000 1.075 275 L CA 1.886 56.813 54.840 0.145 0.000 0.752 275 L CB -0.823 41.313 42.059 0.128 0.000 0.891 275 L HN 0.248 nan 8.230 nan 0.000 0.432 276 F N 1.465 121.376 119.950 -0.066 0.000 2.031 276 F HA -0.224 4.300 4.527 -0.007 0.000 0.295 276 F C 2.566 178.380 175.800 0.024 0.000 1.133 276 F CA 2.411 60.414 58.000 0.006 0.000 1.188 276 F CB -0.591 38.303 39.000 -0.176 0.000 0.974 276 F HN 0.263 nan 8.300 nan 0.000 0.473 277 K N 0.207 120.484 120.400 -0.204 0.000 2.360 277 K HA -0.220 4.096 4.320 -0.007 0.000 0.201 277 K C 2.172 178.636 176.600 -0.227 0.000 1.046 277 K CA 1.592 57.711 56.287 -0.280 0.000 0.940 277 K CB -0.402 31.872 32.500 -0.377 0.000 0.748 277 K HN 0.353 nan 8.250 nan 0.000 0.465 278 R N -0.132 120.279 120.500 -0.150 0.000 2.062 278 R HA -0.119 4.218 4.340 -0.007 0.000 0.226 278 R C 2.195 178.428 176.300 -0.112 0.000 1.125 278 R CA 1.010 57.025 56.100 -0.141 0.000 0.966 278 R CB -0.431 29.816 30.300 -0.088 0.000 0.861 278 R HN 0.388 nan 8.270 nan 0.000 0.433 279 Y N 1.012 121.317 120.300 0.008 0.000 2.163 279 Y HA -0.161 4.385 4.550 -0.007 0.000 0.288 279 Y C 2.278 178.077 175.900 -0.169 0.000 1.136 279 Y CA 1.824 59.977 58.100 0.089 0.000 1.147 279 Y CB -0.067 38.532 38.460 0.232 0.000 0.987 279 Y HN 0.148 nan 8.280 nan 0.000 0.509 280 Q N 0.060 119.716 119.800 -0.240 0.000 2.291 280 Q HA -0.170 4.166 4.340 -0.007 0.000 0.206 280 Q C 2.177 178.068 176.000 -0.182 0.000 0.976 280 Q CA 1.394 57.083 55.803 -0.189 0.000 0.875 280 Q CB -0.200 28.270 28.738 -0.447 0.000 0.927 280 Q HN 0.652 nan 8.270 nan 0.000 0.450 281 S N 0.254 115.797 115.700 -0.261 0.000 2.500 281 S HA -0.174 4.292 4.470 -0.007 0.000 0.239 281 S C 1.647 176.075 174.600 -0.286 0.000 0.989 281 S CA 0.890 58.960 58.200 -0.216 0.000 0.951 281 S CB -0.367 62.708 63.200 -0.208 0.000 0.759 281 S HN 0.513 nan 8.310 nan 0.000 0.523 282 R N -0.076 120.112 120.500 -0.520 0.000 2.236 282 R HA 0.191 4.527 4.340 -0.007 0.000 0.208 282 R C -0.240 175.748 176.300 -0.520 0.000 1.036 282 R CA 0.186 55.936 56.100 -0.584 0.000 1.001 282 R CB -0.494 29.325 30.300 -0.802 0.000 0.896 282 R HN 0.443 nan 8.270 nan 0.000 0.464 283 F N 1.708 121.576 119.950 -0.138 0.000 2.385 283 F HA 0.240 4.763 4.527 -0.006 0.000 0.336 283 F C 1.229 176.989 175.800 -0.067 0.000 1.100 283 F CA -0.886 57.063 58.000 -0.085 0.000 1.116 283 F CB 1.501 40.461 39.000 -0.066 0.000 1.166 283 F HN -0.109 nan 8.300 nan 0.000 0.511 284 E N 1.069 121.352 120.200 0.139 0.000 2.358 284 E HA -0.020 4.326 4.350 -0.007 0.000 0.195 284 E C -0.441 176.185 176.600 0.044 0.000 1.010 284 E CA 0.433 56.863 56.400 0.051 0.000 0.856 284 E CB 0.342 30.055 29.700 0.022 0.000 0.795 284 E HN 0.251 nan 8.360 nan 0.000 0.504 285 L N 1.019 122.280 121.223 0.064 0.000 2.441 285 L HA 0.421 4.757 4.340 -0.007 0.000 0.270 285 L C -1.111 175.808 176.870 0.082 0.000 0.973 285 L CA -0.743 54.117 54.840 0.034 0.000 0.842 285 L CB 1.254 43.298 42.059 -0.024 0.000 1.239 285 L HN -0.018 nan 8.230 nan 0.000 0.406 286 I N 0.670 121.304 120.570 0.106 0.000 3.095 286 I HA 0.573 4.739 4.170 -0.007 0.000 0.310 286 I C -1.138 175.080 176.117 0.168 0.000 1.196 286 I CA -0.849 60.560 61.300 0.182 0.000 0.985 286 I CB 2.112 40.233 38.000 0.202 0.000 1.250 286 I HN 0.706 nan 8.210 nan 0.000 0.446 287 Q N 2.884 122.828 119.800 0.240 0.000 2.303 287 Q HA 0.538 4.874 4.340 -0.007 0.000 0.257 287 Q C -1.194 174.903 176.000 0.161 0.000 0.941 287 Q CA -0.711 55.145 55.803 0.090 0.000 0.931 287 Q CB 1.328 30.006 28.738 -0.100 0.000 1.215 287 Q HN 0.662 nan 8.270 nan 0.000 0.437 288 I N 4.632 125.254 120.570 0.087 0.000 2.379 288 I HA 0.125 4.291 4.170 -0.007 0.000 0.290 288 I C -0.442 175.775 176.117 0.166 0.000 1.063 288 I CA -0.055 61.353 61.300 0.180 0.000 1.351 288 I CB 0.155 38.224 38.000 0.115 0.000 1.410 288 I HN 0.493 nan 8.210 nan 0.000 0.505 289 F N 4.069 124.222 119.950 0.338 0.000 2.404 289 F HA 0.241 4.764 4.527 -0.007 0.000 0.345 289 F C 1.189 177.226 175.800 0.394 0.000 1.110 289 F CA -0.560 57.676 58.000 0.394 0.000 1.130 289 F CB 1.426 40.774 39.000 0.580 0.000 1.129 289 F HN 0.424 nan 8.300 nan 0.000 0.500 290 T N 0.725 115.480 114.554 0.336 0.000 2.897 290 T HA 0.115 4.461 4.350 -0.007 0.000 0.294 290 T C 1.239 175.914 174.700 -0.041 0.000 1.004 290 T CA -0.913 61.304 62.100 0.195 0.000 1.106 290 T CB 1.372 70.309 68.868 0.115 0.000 0.949 290 T HN 0.661 nan 8.240 nan 0.000 0.520 291 K N 1.442 121.658 120.400 -0.307 0.000 2.173 291 K HA -0.256 4.060 4.320 -0.007 0.000 0.207 291 K C 1.874 178.340 176.600 -0.223 0.000 1.046 291 K CA 2.272 58.158 56.287 -0.668 0.000 0.929 291 K CB -0.265 32.041 32.500 -0.323 0.000 0.720 291 K HN 0.966 nan 8.250 nan 0.000 0.453 292 E N 0.803 120.974 120.200 -0.049 0.000 2.028 292 E HA -0.192 4.154 4.350 -0.007 0.000 0.191 292 E C 1.804 178.476 176.600 0.120 0.000 0.988 292 E CA 1.564 57.987 56.400 0.039 0.000 0.799 292 E CB -0.127 29.598 29.700 0.042 0.000 0.755 292 E HN 0.499 nan 8.360 nan 0.000 0.447 293 E N -0.352 119.946 120.200 0.163 0.000 2.358 293 E HA -0.167 4.179 4.350 -0.007 0.000 0.195 293 E C 1.940 178.820 176.600 0.466 0.000 1.010 293 E CA 0.419 56.979 56.400 0.267 0.000 0.856 293 E CB -0.399 29.417 29.700 0.193 0.000 0.795 293 E HN 0.375 nan 8.360 nan 0.000 0.504 294 F N 2.530 122.644 119.950 0.273 0.000 2.113 294 F HA -0.085 4.438 4.527 -0.006 0.000 0.297 294 F C 2.330 178.283 175.800 0.255 0.000 1.103 294 F CA 1.921 60.051 58.000 0.216 0.000 1.248 294 F CB -0.033 38.810 39.000 -0.261 0.000 0.999 294 F HN 0.015 nan 8.300 nan 0.000 0.475 295 E N -1.006 119.315 120.200 0.201 0.000 2.077 295 E HA -0.353 3.993 4.350 -0.007 0.000 0.193 295 E C 2.185 178.857 176.600 0.121 0.000 0.989 295 E CA 1.673 58.144 56.400 0.117 0.000 0.800 295 E CB -0.456 29.310 29.700 0.110 0.000 0.746 295 E HN 0.656 nan 8.360 nan 0.000 0.452 296 H N -0.162 118.958 119.070 0.082 0.000 2.421 296 H HA -0.040 4.512 4.556 -0.007 0.000 0.298 296 H C 1.814 177.178 175.328 0.059 0.000 1.087 296 H CA 1.882 57.969 56.048 0.065 0.000 1.330 296 H CB -0.022 29.768 29.762 0.046 0.000 1.388 296 H HN 0.109 nan 8.280 nan 0.000 0.526 297 N N -1.068 117.628 118.700 -0.006 0.000 2.463 297 N HA -0.023 4.713 4.740 -0.007 0.000 0.181 297 N C 0.210 175.519 175.510 -0.335 0.000 1.078 297 N CA 0.727 53.650 53.050 -0.213 0.000 0.902 297 N CB 0.081 38.397 38.487 -0.285 0.000 0.970 297 N HN 0.368 nan 8.380 nan 0.000 0.451 298 F N -1.316 118.636 119.950 0.003 0.000 2.778 298 F HA 0.430 4.954 4.527 -0.007 0.000 0.314 298 F C -0.133 175.607 175.800 -0.100 0.000 1.073 298 F CA -0.403 57.561 58.000 -0.060 0.000 1.218 298 F CB 0.764 39.548 39.000 -0.360 0.000 1.037 298 F HN -0.193 nan 8.300 nan 0.000 0.594 299 I N 0.459 121.049 120.570 0.032 0.000 2.355 299 I HA 0.484 4.650 4.170 -0.007 0.000 0.288 299 I C 0.716 176.791 176.117 -0.069 0.000 0.999 299 I CA -0.313 60.964 61.300 -0.038 0.000 1.163 299 I CB 0.866 38.854 38.000 -0.021 0.000 1.316 299 I HN 0.049 nan 8.210 nan 0.000 0.454 300 G N 3.989 112.707 108.800 -0.137 0.000 2.525 300 G HA2 0.273 4.229 3.960 -0.007 0.000 0.287 300 G HA3 0.273 4.229 3.960 -0.007 0.000 0.287 300 G C -0.376 174.461 174.900 -0.104 0.000 1.350 300 G CA -0.532 44.477 45.100 -0.152 0.000 1.039 300 G HN 0.578 nan 8.290 nan 0.000 0.513 301 E N -0.293 119.853 120.200 -0.090 0.000 2.465 301 E HA 0.056 4.402 4.350 -0.007 0.000 0.260 301 E C -0.121 176.440 176.600 -0.064 0.000 0.980 301 E CA -0.066 56.304 56.400 -0.050 0.000 0.927 301 E CB 0.476 30.156 29.700 -0.034 0.000 0.934 301 E HN 0.333 nan 8.360 nan 0.000 0.459 302 E N 2.285 122.463 120.200 -0.037 0.000 2.415 302 E HA -0.051 4.295 4.350 -0.007 0.000 0.263 302 E C -0.773 175.804 176.600 -0.038 0.000 0.995 302 E CA 0.881 57.258 56.400 -0.038 0.000 0.915 302 E CB 0.321 30.011 29.700 -0.017 0.000 0.951 302 E HN 0.572 nan 8.360 nan 0.000 0.449 303 S N 2.756 118.429 115.700 -0.046 0.000 3.484 303 S HA -0.222 4.244 4.470 -0.007 0.000 0.384 303 S C -0.246 174.329 174.600 -0.041 0.000 0.932 303 S CA 0.541 58.717 58.200 -0.039 0.000 1.293 303 S CB -2.160 61.026 63.200 -0.022 0.000 0.919 303 S HN 0.458 nan 8.310 nan 0.000 0.540 304 L N 1.969 123.154 121.223 -0.063 0.000 2.322 304 L HA 0.632 4.968 4.340 -0.007 0.000 0.279 304 L C -1.406 175.433 176.870 -0.052 0.000 1.036 304 L CA -2.387 52.417 54.840 -0.059 0.000 0.807 304 L CB 0.968 42.975 42.059 -0.086 0.000 1.226 304 L HN 0.277 nan 8.230 nan 0.000 0.433 305 P HA 0.006 nan 4.420 nan 0.000 0.272 305 P C 0.623 177.925 177.300 0.002 0.000 1.223 305 P CA -0.568 62.525 63.100 -0.012 0.000 0.784 305 P CB 1.126 32.823 31.700 -0.005 0.000 0.923 306 L N 1.948 123.189 121.223 0.031 0.000 2.197 306 L HA -0.203 4.133 4.340 -0.007 0.000 0.215 306 L C 1.535 178.481 176.870 0.127 0.000 1.095 306 L CA 2.174 57.071 54.840 0.095 0.000 0.764 306 L CB -1.030 41.092 42.059 0.105 0.000 0.897 306 L HN 0.455 nan 8.230 nan 0.000 0.436 307 D N -2.125 118.313 120.400 0.064 0.000 2.340 307 D HA -0.099 4.537 4.640 -0.007 0.000 0.220 307 D C 1.361 177.680 176.300 0.032 0.000 1.039 307 D CA 0.447 54.476 54.000 0.048 0.000 0.866 307 D CB -0.035 40.774 40.800 0.014 0.000 0.913 307 D HN 0.413 nan 8.370 nan 0.000 0.523 308 K N -0.277 120.137 120.400 0.022 0.000 2.412 308 K HA 0.067 4.383 4.320 -0.007 0.000 0.202 308 K C 0.789 177.378 176.600 -0.018 0.000 1.102 308 K CA -0.361 55.922 56.287 -0.007 0.000 1.027 308 K CB 1.087 33.571 32.500 -0.027 0.000 0.931 308 K HN 0.073 nan 8.250 nan 0.000 0.557 309 Q N 1.554 121.340 119.800 -0.024 0.000 2.315 309 Q HA -0.016 4.320 4.340 -0.007 0.000 0.289 309 Q C 0.629 176.583 176.000 -0.078 0.000 1.044 309 Q CA -0.036 55.671 55.803 -0.160 0.000 0.920 309 Q CB 0.896 29.411 28.738 -0.370 0.000 1.214 309 Q HN -0.055 nan 8.270 nan 0.000 0.392 310 V N 4.188 123.948 119.914 -0.257 0.000 2.806 310 V HA 0.115 4.231 4.120 -0.007 0.000 0.239 310 V C 0.441 176.267 176.094 -0.447 0.000 1.113 310 V CA 0.084 62.222 62.300 -0.271 0.000 1.137 310 V CB 0.261 31.831 31.823 -0.422 0.000 0.865 310 V HN 0.688 nan 8.190 nan 0.000 0.482 311 I N 0.094 120.243 120.570 -0.702 0.000 2.392 311 I HA 0.524 4.690 4.170 -0.007 0.000 0.295 311 I C -1.399 174.402 176.117 -0.528 0.000 0.985 311 I CA -0.587 60.386 61.300 -0.545 0.000 1.221 311 I CB 1.337 39.015 38.000 -0.537 0.000 1.366 311 I HN 0.027 nan 8.210 nan 0.000 0.467 312 F N 5.742 125.464 119.950 -0.380 0.000 2.610 312 F HA 0.455 4.978 4.527 -0.007 0.000 0.355 312 F C -0.017 175.482 175.800 -0.501 0.000 1.140 312 F CA -0.368 57.303 58.000 -0.549 0.000 1.037 312 F CB 1.467 39.913 39.000 -0.923 0.000 1.287 312 F HN 0.275 nan 8.300 nan 0.000 0.457 313 S N 2.750 118.236 115.700 -0.358 0.000 2.472 313 S HA 0.714 5.180 4.470 -0.007 0.000 0.303 313 S C -1.300 172.990 174.600 -0.516 0.000 1.099 313 S CA -0.635 57.463 58.200 -0.170 0.000 1.077 313 S CB 1.076 64.371 63.200 0.159 0.000 1.031 313 S HN 0.402 nan 8.310 nan 0.000 0.487 314 Y N 0.615 120.774 120.300 -0.236 0.000 2.512 314 Y HA 0.624 5.170 4.550 -0.007 0.000 0.348 314 Y C -0.138 175.559 175.900 -0.338 0.000 0.990 314 Y CA -1.056 56.807 58.100 -0.395 0.000 1.033 314 Y CB 1.798 39.810 38.460 -0.747 0.000 1.259 314 Y HN 0.507 nan 8.280 nan 0.000 0.461 315 V N -0.444 119.484 119.914 0.024 0.000 2.876 315 V HA 0.793 4.909 4.120 -0.007 0.000 0.312 315 V C -1.352 174.795 176.094 0.089 0.000 1.085 315 V CA -1.031 61.335 62.300 0.109 0.000 0.945 315 V CB 1.603 33.519 31.823 0.155 0.000 1.017 315 V HN 0.465 nan 8.190 nan 0.000 0.428 316 V N 3.479 123.461 119.914 0.114 0.000 2.328 316 V HA 0.478 4.594 4.120 -0.007 0.000 0.278 316 V C 0.110 176.256 176.094 0.088 0.000 1.021 316 V CA -0.147 62.216 62.300 0.106 0.000 0.838 316 V CB 1.041 32.937 31.823 0.121 0.000 0.999 316 V HN 1.038 nan 8.190 nan 0.000 0.447 317 E N 5.007 125.251 120.200 0.075 0.000 2.151 317 E HA 0.326 4.672 4.350 -0.007 0.000 0.275 317 E C -0.697 175.935 176.600 0.054 0.000 0.936 317 E CA -0.613 55.824 56.400 0.062 0.000 0.777 317 E CB 1.349 31.083 29.700 0.056 0.000 1.108 317 E HN 0.592 nan 8.360 nan 0.000 0.401 318 Q N 3.420 123.249 119.800 0.048 0.000 2.396 318 Q HA 0.154 4.490 4.340 -0.007 0.000 0.221 318 Q C -1.672 174.350 176.000 0.037 0.000 1.025 318 Q CA -1.579 54.249 55.803 0.042 0.000 0.946 318 Q CB 0.299 29.061 28.738 0.040 0.000 1.224 318 Q HN 0.424 nan 8.270 nan 0.000 0.539 319 P HA -0.160 nan 4.420 nan 0.000 0.219 319 P C 0.445 177.762 177.300 0.028 0.000 1.146 319 P CA 1.393 64.510 63.100 0.029 0.000 0.808 319 P CB 0.138 31.854 31.700 0.027 0.000 0.779 320 D N -2.079 118.339 120.400 0.029 0.000 2.340 320 D HA 0.073 4.709 4.640 -0.007 0.000 0.220 320 D C 1.444 177.761 176.300 0.029 0.000 1.039 320 D CA 0.697 54.713 54.000 0.027 0.000 0.866 320 D CB -0.766 40.050 40.800 0.027 0.000 0.913 320 D HN 0.229 nan 8.370 nan 0.000 0.523 321 G N 0.178 108.997 108.800 0.032 0.000 2.176 321 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.232 321 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.232 321 G C 0.211 175.132 174.900 0.036 0.000 0.986 321 G CA 0.022 45.142 45.100 0.033 0.000 0.643 321 G HN 0.450 nan 8.290 nan 0.000 0.522 322 K N 0.935 121.358 120.400 0.038 0.000 2.297 322 K HA 0.482 4.798 4.320 -0.007 0.000 0.286 322 K C 0.182 176.810 176.600 0.047 0.000 1.053 322 K CA -0.636 55.676 56.287 0.041 0.000 0.940 322 K CB 0.303 32.827 32.500 0.041 0.000 1.019 322 K HN 0.185 nan 8.250 nan 0.000 0.475 323 I N 4.050 124.650 120.570 0.050 0.000 2.452 323 I HA -0.063 4.103 4.170 -0.007 0.000 0.287 323 I C 1.608 177.761 176.117 0.060 0.000 1.079 323 I CA 0.491 61.827 61.300 0.061 0.000 1.387 323 I CB 1.176 39.214 38.000 0.063 0.000 1.404 323 I HN 0.679 nan 8.210 nan 0.000 0.522 324 T N -0.076 114.514 114.554 0.059 0.000 2.990 324 T HA 0.317 4.663 4.350 -0.007 0.000 0.249 324 T C 0.085 174.804 174.700 0.031 0.000 1.039 324 T CA -0.154 61.963 62.100 0.028 0.000 1.036 324 T CB -0.091 68.788 68.868 0.018 0.000 0.994 324 T HN 0.484 nan 8.240 nan 0.000 0.489 325 D N 0.120 120.582 120.400 0.103 0.000 2.645 325 D HA 0.673 5.309 4.640 -0.007 0.000 0.228 325 D C -1.636 174.832 176.300 0.280 0.000 1.148 325 D CA -0.625 53.473 54.000 0.164 0.000 0.860 325 D CB 2.135 43.034 40.800 0.165 0.000 1.548 325 D HN 0.277 nan 8.370 nan 0.000 0.460 326 F N 1.862 121.906 119.950 0.157 0.000 2.635 326 F HA 0.644 5.168 4.527 -0.006 0.000 0.314 326 F C -2.265 173.731 175.800 0.326 0.000 1.119 326 F CA -0.872 57.204 58.000 0.127 0.000 1.000 326 F CB 1.065 40.133 39.000 0.113 0.000 1.278 326 F HN 0.397 nan 8.300 nan 0.000 0.446 327 F N 2.147 121.758 119.950 -0.565 0.000 2.711 327 F HA 0.900 5.423 4.527 -0.007 0.000 0.313 327 F C -1.401 174.228 175.800 -0.286 0.000 1.141 327 F CA -0.657 57.082 58.000 -0.435 0.000 0.941 327 F CB 1.673 40.671 39.000 -0.004 0.000 1.349 327 F HN 0.670 nan 8.300 nan 0.000 0.464 328 S N 0.695 116.622 115.700 0.379 0.000 2.547 328 S HA 0.843 5.309 4.470 -0.007 0.000 0.270 328 S C -1.509 173.518 174.600 0.710 0.000 1.150 328 S CA -0.818 57.664 58.200 0.470 0.000 0.850 328 S CB 1.810 65.310 63.200 0.501 0.000 1.118 328 S HN 1.422 nan 8.310 nan 0.000 0.461 329 F N -0.783 119.535 119.950 0.613 0.000 2.643 329 F HA 0.925 5.447 4.527 -0.007 0.000 0.314 329 F C -1.109 174.942 175.800 0.419 0.000 1.096 329 F CA -1.511 56.777 58.000 0.481 0.000 0.953 329 F CB 0.705 39.998 39.000 0.488 0.000 1.345 329 F HN 0.833 nan 8.300 nan 0.000 0.468 330 Y N -1.034 119.519 120.300 0.421 0.000 2.570 330 Y HA 0.761 5.307 4.550 -0.007 0.000 0.345 330 Y C -0.851 175.235 175.900 0.310 0.000 1.014 330 Y CA -1.738 56.488 58.100 0.211 0.000 1.063 330 Y CB 1.440 39.829 38.460 -0.119 0.000 1.272 330 Y HN 0.777 nan 8.280 nan 0.000 0.477 331 S N 2.812 118.759 115.700 0.412 0.000 2.422 331 S HA 0.524 4.990 4.470 -0.007 0.000 0.298 331 S C -1.082 173.647 174.600 0.215 0.000 1.118 331 S CA -0.689 57.665 58.200 0.257 0.000 1.083 331 S CB -0.151 63.200 63.200 0.252 0.000 0.971 331 S HN 0.740 nan 8.310 nan 0.000 0.478 332 L N 8.133 129.432 121.223 0.127 0.000 2.481 332 L HA 0.446 4.782 4.340 -0.007 0.000 0.255 332 L C -2.358 174.458 176.870 -0.090 0.000 1.192 332 L CA -1.968 52.841 54.840 -0.053 0.000 0.924 332 L CB 1.879 43.938 42.059 -0.000 0.000 1.179 332 L HN 0.509 nan 8.230 nan 0.000 0.491 333 P HA 0.133 nan 4.420 nan 0.000 0.272 333 P C -0.688 176.637 177.300 0.042 0.000 1.223 333 P CA 0.135 63.164 63.100 -0.118 0.000 0.784 333 P CB 0.933 32.571 31.700 -0.103 0.000 0.923 334 F N -0.503 119.285 119.950 -0.270 0.000 2.461 334 F HA 0.365 4.887 4.527 -0.007 0.000 0.332 334 F C 0.952 176.644 175.800 -0.180 0.000 1.073 334 F CA -0.687 57.166 58.000 -0.245 0.000 1.017 334 F CB 1.919 40.768 39.000 -0.251 0.000 1.301 334 F HN 0.078 nan 8.300 nan 0.000 0.492 335 T N 2.410 116.980 114.554 0.025 0.000 2.809 335 T HA 0.472 4.818 4.350 -0.007 0.000 0.284 335 T C -0.613 174.087 174.700 0.001 0.000 0.992 335 T CA -0.425 61.666 62.100 -0.015 0.000 0.957 335 T CB 1.073 69.920 68.868 -0.034 0.000 0.942 335 T HN 0.173 nan 8.240 nan 0.000 0.439 336 I N 4.247 124.807 120.570 -0.016 0.000 2.315 336 I HA 0.297 4.463 4.170 -0.007 0.000 0.291 336 I C 1.099 177.220 176.117 0.007 0.000 1.006 336 I CA -0.314 60.987 61.300 0.002 0.000 1.265 336 I CB 0.897 38.862 38.000 -0.058 0.000 1.387 336 I HN 0.550 nan 8.210 nan 0.000 0.475 337 L N 4.454 125.687 121.223 0.017 0.000 1.995 337 L HA 0.052 4.388 4.340 -0.007 0.000 0.206 337 L C 1.425 178.298 176.870 0.006 0.000 1.098 337 L CA 0.665 55.507 54.840 0.004 0.000 0.762 337 L CB -0.389 41.666 42.059 -0.006 0.000 0.900 337 L HN 0.598 nan 8.230 nan 0.000 0.441 338 N N 1.382 120.090 118.700 0.013 0.000 2.601 338 N HA -0.065 4.671 4.740 -0.007 0.000 0.201 338 N C -0.380 175.132 175.510 0.004 0.000 1.355 338 N CA 0.379 53.433 53.050 0.007 0.000 0.880 338 N CB -0.815 37.678 38.487 0.010 0.000 1.071 338 N HN 0.329 nan 8.380 nan 0.000 0.454 339 N N -0.896 117.808 118.700 0.006 0.000 2.392 339 N HA 0.079 4.815 4.740 -0.007 0.000 0.283 339 N C 1.156 176.656 175.510 -0.015 0.000 1.003 339 N CA -0.310 52.743 53.050 0.006 0.000 0.892 339 N CB 1.371 39.881 38.487 0.039 0.000 1.193 339 N HN -0.140 nan 8.380 nan 0.000 0.487 340 T N 2.065 116.597 114.554 -0.037 0.000 2.857 340 T HA -0.010 4.337 4.350 -0.007 0.000 0.266 340 T C 1.276 175.906 174.700 -0.116 0.000 1.048 340 T CA 1.360 63.423 62.100 -0.062 0.000 1.139 340 T CB 0.018 68.853 68.868 -0.056 0.000 0.874 340 T HN 0.428 nan 8.240 nan 0.000 0.455 341 K N -0.582 119.713 120.400 -0.175 0.000 2.007 341 K HA 0.059 4.375 4.320 -0.007 0.000 0.206 341 K C 0.074 176.366 176.600 -0.513 0.000 1.047 341 K CA 0.869 56.914 56.287 -0.404 0.000 0.937 341 K CB -0.047 32.104 32.500 -0.582 0.000 0.718 341 K HN 0.429 nan 8.250 nan 0.000 0.438 342 Y N 0.595 120.848 120.300 -0.078 0.000 2.446 342 Y HA 0.146 4.693 4.550 -0.004 0.000 0.338 342 Y C 1.078 176.927 175.900 -0.085 0.000 1.055 342 Y CA -0.749 57.295 58.100 -0.092 0.000 1.101 342 Y CB 1.553 39.937 38.460 -0.127 0.000 1.221 342 Y HN -0.039 nan 8.280 nan 0.000 0.460 343 K N -0.994 119.453 120.400 0.078 0.000 2.474 343 K HA 0.274 4.590 4.320 -0.007 0.000 0.204 343 K C -1.147 175.450 176.600 -0.005 0.000 1.220 343 K CA 0.072 56.369 56.287 0.017 0.000 0.966 343 K CB 0.674 33.172 32.500 -0.004 0.000 1.049 343 K HN 0.611 nan 8.250 nan 0.000 0.554 344 D N 0.629 121.021 120.400 -0.013 0.000 2.602 344 D HA 0.424 5.060 4.640 -0.007 0.000 0.236 344 D C -1.519 174.704 176.300 -0.129 0.000 1.209 344 D CA -0.681 53.283 54.000 -0.061 0.000 0.831 344 D CB 1.711 42.481 40.800 -0.051 0.000 1.478 344 D HN 0.037 nan 8.370 nan 0.000 0.438 345 L N -0.074 121.038 121.223 -0.185 0.000 2.370 345 L HA 0.820 5.156 4.340 -0.007 0.000 0.266 345 L C -0.303 176.401 176.870 -0.277 0.000 1.002 345 L CA -0.344 54.312 54.840 -0.306 0.000 0.818 345 L CB 2.264 44.032 42.059 -0.485 0.000 1.325 345 L HN 0.692 nan 8.230 nan 0.000 0.418 346 G N 5.418 114.040 108.800 -0.297 0.000 2.504 346 G HA2 0.547 4.503 3.960 -0.007 0.000 0.326 346 G HA3 0.547 4.503 3.960 -0.007 0.000 0.326 346 G C -0.730 173.969 174.900 -0.336 0.000 1.073 346 G CA -0.300 44.642 45.100 -0.263 0.000 1.030 346 G HN 0.516 nan 8.290 nan 0.000 0.448 347 I N 2.404 122.749 120.570 -0.375 0.000 2.339 347 I HA 0.479 4.645 4.170 -0.007 0.000 0.290 347 I C 0.656 176.522 176.117 -0.418 0.000 0.994 347 I CA -0.724 60.271 61.300 -0.509 0.000 1.191 347 I CB 2.154 39.706 38.000 -0.746 0.000 1.343 347 I HN 0.437 nan 8.210 nan 0.000 0.458 348 G N 5.647 114.184 108.800 -0.438 0.000 2.478 348 G HA2 0.608 4.564 3.960 -0.007 0.000 0.317 348 G HA3 0.608 4.564 3.960 -0.007 0.000 0.317 348 G C -1.441 173.110 174.900 -0.583 0.000 1.259 348 G CA -0.288 44.641 45.100 -0.284 0.000 0.933 348 G HN 0.366 nan 8.290 nan 0.000 0.478 349 Y N 1.463 121.442 120.300 -0.535 0.000 2.341 349 Y HA 0.402 4.948 4.550 -0.007 0.000 0.337 349 Y C 0.326 175.983 175.900 -0.404 0.000 1.014 349 Y CA -1.085 56.653 58.100 -0.605 0.000 1.111 349 Y CB 1.963 39.995 38.460 -0.713 0.000 1.194 349 Y HN 0.452 nan 8.280 nan 0.000 0.462 350 L N 3.984 125.052 121.223 -0.257 0.000 2.453 350 L HA 0.065 4.401 4.340 -0.007 0.000 0.272 350 L C -0.600 176.535 176.870 0.441 0.000 1.182 350 L CA 0.285 55.194 54.840 0.115 0.000 0.858 350 L CB -0.156 41.897 42.059 -0.010 0.000 1.120 350 L HN 0.689 nan 8.230 nan 0.000 0.474 351 Y N 4.039 124.598 120.300 0.432 0.000 3.262 351 Y HA 0.395 4.941 4.550 -0.006 0.000 0.339 351 Y C -0.565 175.575 175.900 0.400 0.000 1.322 351 Y CA -0.798 57.570 58.100 0.448 0.000 0.880 351 Y CB -0.088 38.760 38.460 0.647 0.000 1.117 351 Y HN 0.460 nan 8.280 nan 0.000 0.850 352 Y N 1.230 121.849 120.300 0.532 0.000 2.310 352 Y HA 0.410 4.956 4.550 -0.007 0.000 0.326 352 Y C -0.854 175.365 175.900 0.532 0.000 1.151 352 Y CA -0.352 58.058 58.100 0.517 0.000 1.195 352 Y CB 0.557 39.247 38.460 0.383 0.000 1.210 352 Y HN 0.263 nan 8.280 nan 0.000 0.483 353 Y N -0.568 120.109 120.300 0.628 0.000 2.597 353 Y HA 0.939 5.486 4.550 -0.006 0.000 0.340 353 Y C -1.461 174.755 175.900 0.527 0.000 1.097 353 Y CA -1.788 56.528 58.100 0.360 0.000 1.037 353 Y CB 1.313 39.932 38.460 0.265 0.000 1.305 353 Y HN 0.672 nan 8.280 nan 0.000 0.463 354 A N 1.592 124.672 122.820 0.434 0.000 2.520 354 A HA 0.778 5.094 4.320 -0.007 0.000 0.298 354 A C -1.128 176.424 177.584 -0.055 0.000 1.051 354 A CA -0.290 51.740 52.037 -0.011 0.000 0.690 354 A CB 1.886 21.185 19.000 0.498 0.000 1.281 354 A HN 1.080 nan 8.150 nan 0.000 0.402 355 T N -0.439 113.867 114.554 -0.414 0.000 2.843 355 T HA 0.537 4.883 4.350 -0.007 0.000 0.302 355 T C -0.983 173.408 174.700 -0.514 0.000 1.232 355 T CA 0.270 62.226 62.100 -0.241 0.000 1.009 355 T CB 1.587 70.402 68.868 -0.089 0.000 1.254 355 T HN 0.816 nan 8.240 nan 0.000 0.504 356 D N 0.776 120.819 120.400 -0.596 0.000 2.431 356 D HA 0.270 4.906 4.640 -0.007 0.000 0.213 356 D C 1.718 177.735 176.300 -0.473 0.000 1.130 356 D CA 0.439 53.718 54.000 -1.200 0.000 0.834 356 D CB -0.246 40.094 40.800 -0.767 0.000 0.985 356 D HN 0.525 nan 8.370 nan 0.000 0.504 357 A N 2.288 125.011 122.820 -0.163 0.000 1.896 357 A HA -0.256 4.060 4.320 -0.007 0.000 0.220 357 A C 1.579 179.283 177.584 0.199 0.000 1.206 357 A CA 2.243 54.306 52.037 0.042 0.000 0.647 357 A CB -0.701 18.328 19.000 0.049 0.000 0.828 357 A HN 0.401 nan 8.150 nan 0.000 0.455 358 D N -1.827 118.707 120.400 0.224 0.000 2.460 358 D HA 0.167 4.803 4.640 -0.007 0.000 0.229 358 D C 0.865 177.502 176.300 0.561 0.000 1.170 358 D CA -0.380 53.830 54.000 0.350 0.000 0.827 358 D CB -0.909 39.929 40.800 0.062 0.000 0.973 358 D HN 0.587 nan 8.370 nan 0.000 0.496 359 F N -0.089 119.994 119.950 0.221 0.000 2.367 359 F HA -0.065 4.458 4.527 -0.007 0.000 0.298 359 F C 2.430 178.314 175.800 0.141 0.000 1.094 359 F CA 0.090 58.181 58.000 0.152 0.000 1.409 359 F CB 0.300 39.370 39.000 0.118 0.000 1.064 359 F HN 0.061 nan 8.300 nan 0.000 0.528 360 Q N 0.585 120.604 119.800 0.366 0.000 2.046 360 Q HA -0.088 4.249 4.340 -0.007 0.000 0.200 360 Q C 0.262 176.311 176.000 0.083 0.000 0.975 360 Q CA 1.070 56.962 55.803 0.150 0.000 0.836 360 Q CB -0.302 28.454 28.738 0.030 0.000 0.896 360 Q HN 0.147 nan 8.270 nan 0.000 0.428 361 F N 0.592 120.602 119.950 0.100 0.000 2.545 361 F HA 0.010 4.533 4.527 -0.007 0.000 0.348 361 F C 1.340 177.174 175.800 0.057 0.000 1.163 361 F CA 0.086 58.130 58.000 0.074 0.000 1.331 361 F CB 0.448 39.497 39.000 0.082 0.000 1.138 361 F HN -0.046 nan 8.300 nan 0.000 0.602 362 K N 0.031 120.553 120.400 0.203 0.000 2.020 362 K HA -0.026 4.290 4.320 -0.007 0.000 0.206 362 K C 0.060 176.718 176.600 0.097 0.000 1.038 362 K CA 0.889 57.239 56.287 0.105 0.000 0.947 362 K CB -0.178 32.358 32.500 0.059 0.000 0.744 362 K HN 0.461 nan 8.250 nan 0.000 0.442 363 D N 0.194 120.665 120.400 0.118 0.000 2.210 363 D HA 0.082 4.718 4.640 -0.007 0.000 0.249 363 D C 0.749 177.129 176.300 0.134 0.000 1.078 363 D CA -0.301 53.756 54.000 0.095 0.000 0.875 363 D CB 1.160 42.008 40.800 0.081 0.000 1.175 363 D HN 0.085 nan 8.370 nan 0.000 0.440 364 R N 3.062 123.641 120.500 0.132 0.000 2.075 364 R HA -0.104 4.232 4.340 -0.007 0.000 0.232 364 R C 1.077 177.494 176.300 0.195 0.000 1.126 364 R CA 1.064 57.256 56.100 0.153 0.000 0.963 364 R CB -0.252 30.140 30.300 0.153 0.000 0.858 364 R HN 0.417 nan 8.270 nan 0.000 0.435 365 F N 1.779 121.704 119.950 -0.041 0.000 2.802 365 F HA 0.059 4.582 4.527 -0.007 0.000 0.300 365 F C 0.326 176.110 175.800 -0.027 0.000 1.168 365 F CA -0.149 57.830 58.000 -0.035 0.000 1.433 365 F CB -0.705 38.277 39.000 -0.030 0.000 1.115 365 F HN 0.123 nan 8.300 nan 0.000 0.582 366 D N 0.768 121.250 120.400 0.137 0.000 2.533 366 D HA -0.067 4.569 4.640 -0.007 0.000 0.236 366 D C -1.692 174.617 176.300 0.014 0.000 1.137 366 D CA -0.903 53.149 54.000 0.086 0.000 0.867 366 D CB 0.998 41.871 40.800 0.123 0.000 1.170 366 D HN -0.073 nan 8.370 nan 0.000 0.474 367 P HA -0.226 nan 4.420 nan 0.000 0.216 367 P C 0.622 177.907 177.300 -0.026 0.000 1.157 367 P CA 2.076 65.175 63.100 -0.001 0.000 0.880 367 P CB -0.054 31.660 31.700 0.024 0.000 0.791 368 K N -1.536 118.866 120.400 0.005 0.000 2.404 368 K HA 0.323 4.639 4.320 -0.007 0.000 0.194 368 K C 1.703 178.151 176.600 -0.252 0.000 1.023 368 K CA 0.655 56.941 56.287 -0.002 0.000 1.094 368 K CB -0.243 32.344 32.500 0.145 0.000 0.841 368 K HN -0.062 nan 8.250 nan 0.000 0.523 369 A N 1.185 123.752 122.820 -0.420 0.000 1.984 369 A HA 0.018 4.334 4.320 -0.007 0.000 0.214 369 A C 1.975 179.281 177.584 -0.462 0.000 1.173 369 A CA 1.150 52.642 52.037 -0.908 0.000 0.673 369 A CB -0.584 18.086 19.000 -0.550 0.000 0.830 369 A HN 0.323 nan 8.150 nan 0.000 0.453 370 T N 0.058 114.461 114.554 -0.252 0.000 2.701 370 T HA -0.122 4.224 4.350 -0.007 0.000 0.263 370 T C 2.025 176.645 174.700 -0.133 0.000 1.040 370 T CA 1.775 63.774 62.100 -0.170 0.000 1.147 370 T CB -0.186 68.594 68.868 -0.148 0.000 0.865 370 T HN 0.455 nan 8.240 nan 0.000 0.426 371 K N 1.431 121.758 120.400 -0.121 0.000 2.160 371 K HA 0.005 4.321 4.320 -0.007 0.000 0.206 371 K C 2.054 178.616 176.600 -0.062 0.000 1.047 371 K CA 1.302 57.548 56.287 -0.068 0.000 0.930 371 K CB -0.406 32.072 32.500 -0.036 0.000 0.720 371 K HN 0.319 nan 8.250 nan 0.000 0.450 372 A N -0.138 122.605 122.820 -0.129 0.000 1.984 372 A HA 0.070 4.386 4.320 -0.007 0.000 0.214 372 A C 2.019 179.575 177.584 -0.048 0.000 1.173 372 A CA 0.451 52.443 52.037 -0.075 0.000 0.673 372 A CB -0.315 18.627 19.000 -0.097 0.000 0.830 372 A HN 0.319 nan 8.150 nan 0.000 0.453 373 L N -0.486 120.689 121.223 -0.081 0.000 2.044 373 L HA -0.123 4.213 4.340 -0.007 0.000 0.205 373 L C 2.515 179.416 176.870 0.052 0.000 1.075 373 L CA 1.896 56.741 54.840 0.009 0.000 0.747 373 L CB -0.390 41.686 42.059 0.028 0.000 0.903 373 L HN 0.459 nan 8.230 nan 0.000 0.435 374 K N -0.384 120.034 120.400 0.031 0.000 2.059 374 K HA -0.259 4.057 4.320 -0.007 0.000 0.212 374 K C 1.864 178.497 176.600 0.056 0.000 1.050 374 K CA 2.522 58.844 56.287 0.059 0.000 0.927 374 K CB -0.198 32.316 32.500 0.023 0.000 0.714 374 K HN 0.530 nan 8.250 nan 0.000 0.447 375 T N -1.178 113.392 114.554 0.025 0.000 2.849 375 T HA -0.158 4.188 4.350 -0.007 0.000 0.270 375 T C 1.916 176.624 174.700 0.013 0.000 1.066 375 T CA 1.273 63.380 62.100 0.012 0.000 1.130 375 T CB -0.171 68.703 68.868 0.009 0.000 0.864 375 T HN 0.151 nan 8.240 nan 0.000 0.481 376 R N 0.705 121.225 120.500 0.033 0.000 2.112 376 R HA 0.395 4.731 4.340 -0.007 0.000 0.216 376 R C 2.366 178.684 176.300 0.030 0.000 1.080 376 R CA 0.643 56.764 56.100 0.036 0.000 0.996 376 R CB -0.842 29.488 30.300 0.049 0.000 0.902 376 R HN 0.437 nan 8.270 nan 0.000 0.449 377 L N -0.670 120.595 121.223 0.070 0.000 2.056 377 L HA -0.217 4.119 4.340 -0.007 0.000 0.207 377 L C 2.304 179.101 176.870 -0.121 0.000 1.078 377 L CA 1.262 56.136 54.840 0.056 0.000 0.749 377 L CB -0.511 41.740 42.059 0.321 0.000 0.901 377 L HN 0.270 nan 8.230 nan 0.000 0.433 378 C N 0.066 119.356 119.300 -0.015 0.000 2.413 378 C HA -0.168 4.288 4.460 -0.007 0.000 0.276 378 C C 2.680 177.607 174.990 -0.105 0.000 1.236 378 C CA 0.786 59.768 59.018 -0.061 0.000 1.735 378 C CB -0.676 27.064 27.740 -0.000 0.000 2.031 378 C HN 0.507 nan 8.230 nan 0.000 0.474 379 E N 0.322 120.474 120.200 -0.080 0.000 2.038 379 E HA -0.204 4.142 4.350 -0.007 0.000 0.195 379 E C 2.108 178.666 176.600 -0.071 0.000 1.000 379 E CA 1.234 57.597 56.400 -0.062 0.000 0.803 379 E CB -0.216 29.467 29.700 -0.028 0.000 0.750 379 E HN 0.598 nan 8.360 nan 0.000 0.448 380 L N 0.596 121.746 121.223 -0.123 0.000 2.027 380 L HA -0.175 4.161 4.340 -0.007 0.000 0.206 380 L C 2.290 178.768 176.870 -0.653 0.000 1.074 380 L CA 0.561 55.264 54.840 -0.229 0.000 0.745 380 L CB -0.221 41.793 42.059 -0.074 0.000 0.898 380 L HN 0.226 nan 8.230 nan 0.000 0.433 381 I N -1.400 118.789 120.570 -0.635 0.000 2.761 381 I HA -0.243 3.923 4.170 -0.007 0.000 0.261 381 I C 2.326 178.139 176.117 -0.506 0.000 1.198 381 I CA 1.168 62.011 61.300 -0.762 0.000 1.482 381 I CB -1.132 36.160 38.000 -1.179 0.000 1.100 381 I HN 0.255 nan 8.210 nan 0.000 0.445 382 Y N 2.468 122.499 120.300 -0.449 0.000 2.163 382 Y HA -0.262 4.284 4.550 -0.006 0.000 0.288 382 Y C 2.131 177.810 175.900 -0.369 0.000 1.136 382 Y CA 1.868 59.772 58.100 -0.326 0.000 1.147 382 Y CB -0.172 38.157 38.460 -0.218 0.000 0.987 382 Y HN 0.136 nan 8.280 nan 0.000 0.509 383 D N 0.014 120.269 120.400 -0.241 0.000 2.218 383 D HA -0.156 4.480 4.640 -0.007 0.000 0.204 383 D C 2.192 178.236 176.300 -0.428 0.000 0.976 383 D CA 1.247 55.087 54.000 -0.267 0.000 0.853 383 D CB -0.408 40.348 40.800 -0.074 0.000 0.939 383 D HN 0.493 nan 8.370 nan 0.000 0.481 384 A N 0.000 122.424 122.820 -0.660 0.000 1.902 384 A HA -0.201 4.115 4.320 -0.007 0.000 0.217 384 A C 2.414 179.396 177.584 -1.002 0.000 1.181 384 A CA 1.324 52.949 52.037 -0.687 0.000 0.623 384 A CB -0.942 17.608 19.000 -0.751 0.000 0.818 384 A HN 0.386 nan 8.150 nan 0.000 0.443 385 C N -0.425 118.223 119.300 -1.087 0.000 2.413 385 C HA -0.118 4.338 4.460 -0.007 0.000 0.276 385 C C 2.522 177.023 174.990 -0.815 0.000 1.248 385 C CA 0.913 59.251 59.018 -1.133 0.000 1.742 385 C CB -1.492 25.721 27.740 -0.879 0.000 2.017 385 C HN 0.626 nan 8.230 nan 0.000 0.481 386 I N 0.858 121.025 120.570 -0.671 0.000 2.208 386 I HA -0.243 3.923 4.170 -0.007 0.000 0.245 386 I C 2.383 178.270 176.117 -0.382 0.000 1.097 386 I CA 1.664 62.681 61.300 -0.471 0.000 1.363 386 I CB -0.444 37.331 38.000 -0.376 0.000 1.051 386 I HN 0.341 nan 8.210 nan 0.000 0.413 387 L N 0.353 121.338 121.223 -0.397 0.000 2.072 387 L HA -0.126 4.210 4.340 -0.007 0.000 0.205 387 L C 2.829 179.537 176.870 -0.270 0.000 1.079 387 L CA 1.237 55.940 54.840 -0.228 0.000 0.752 387 L CB -0.732 41.241 42.059 -0.143 0.000 0.906 387 L HN 0.201 nan 8.230 nan 0.000 0.436 388 A N 0.178 122.564 122.820 -0.723 0.000 1.930 388 A HA -0.242 4.074 4.320 -0.007 0.000 0.217 388 A C 2.377 179.682 177.584 -0.465 0.000 1.175 388 A CA 1.908 53.472 52.037 -0.787 0.000 0.627 388 A CB -0.415 17.900 19.000 -1.142 0.000 0.815 388 A HN 0.333 nan 8.150 nan 0.000 0.443 389 K N -0.182 119.952 120.400 -0.443 0.000 2.026 389 K HA -0.206 4.110 4.320 -0.007 0.000 0.208 389 K C 1.677 178.151 176.600 -0.210 0.000 1.048 389 K CA 1.869 57.970 56.287 -0.309 0.000 0.929 389 K CB -0.232 32.082 32.500 -0.309 0.000 0.713 389 K HN 0.409 nan 8.250 nan 0.000 0.439 390 N N 0.398 118.989 118.700 -0.180 0.000 2.223 390 N HA -0.114 4.622 4.740 -0.007 0.000 0.185 390 N C 1.292 176.776 175.510 -0.043 0.000 1.016 390 N CA 1.298 54.295 53.050 -0.088 0.000 0.863 390 N CB -0.252 38.205 38.487 -0.049 0.000 0.983 390 N HN 0.335 nan 8.380 nan 0.000 0.429 391 A N 0.157 122.934 122.820 -0.072 0.000 2.235 391 A HA 0.041 4.357 4.320 -0.007 0.000 0.208 391 A C 0.140 177.690 177.584 -0.058 0.000 1.172 391 A CA 0.171 52.187 52.037 -0.035 0.000 0.786 391 A CB -0.134 18.735 19.000 -0.220 0.000 0.804 391 A HN 0.298 nan 8.150 nan 0.000 0.479 392 N N -1.033 117.606 118.700 -0.101 0.000 2.862 392 N HA -0.109 4.627 4.740 -0.007 0.000 0.246 392 N C -0.522 174.901 175.510 -0.146 0.000 1.111 392 N CA 1.165 54.153 53.050 -0.104 0.000 0.688 392 N CB -1.615 36.838 38.487 -0.058 0.000 1.018 392 N HN 0.621 nan 8.380 nan 0.000 0.556 393 M N -0.529 118.950 119.600 -0.201 0.000 2.472 393 M HA 0.333 4.809 4.480 -0.007 0.000 0.331 393 M C 0.764 176.908 176.300 -0.258 0.000 1.170 393 M CA -0.626 54.532 55.300 -0.237 0.000 1.009 393 M CB 1.208 33.647 32.600 -0.268 0.000 1.672 393 M HN -0.168 nan 8.290 nan 0.000 0.453 394 D N 0.527 120.755 120.400 -0.285 0.000 2.324 394 D HA 0.160 4.796 4.640 -0.007 0.000 0.212 394 D C 0.034 176.157 176.300 -0.294 0.000 0.984 394 D CA 0.813 54.636 54.000 -0.296 0.000 0.885 394 D CB 1.076 41.665 40.800 -0.351 0.000 0.996 394 D HN 0.292 nan 8.370 nan 0.000 0.505 395 V N 0.258 119.981 119.914 -0.318 0.000 2.925 395 V HA 0.496 4.612 4.120 -0.007 0.000 0.311 395 V C -1.964 173.977 176.094 -0.255 0.000 1.104 395 V CA -0.906 61.218 62.300 -0.295 0.000 0.954 395 V CB 2.919 34.535 31.823 -0.345 0.000 1.022 395 V HN -0.086 nan 8.190 nan 0.000 0.427 396 F N 5.382 125.092 119.950 -0.400 0.000 2.496 396 F HA 0.560 5.083 4.527 -0.007 0.000 0.341 396 F C 0.028 175.726 175.800 -0.169 0.000 1.134 396 F CA -0.529 57.251 58.000 -0.368 0.000 0.968 396 F CB 1.303 40.056 39.000 -0.412 0.000 1.205 396 F HN 0.573 nan 8.300 nan 0.000 0.436 397 N N 3.810 122.160 118.700 -0.583 0.000 2.498 397 N HA 0.789 5.525 4.740 -0.007 0.000 0.287 397 N C -1.133 174.286 175.510 -0.152 0.000 1.097 397 N CA -0.581 52.326 53.050 -0.240 0.000 0.973 397 N CB 1.490 39.797 38.487 -0.300 0.000 1.153 397 N HN 0.634 nan 8.380 nan 0.000 0.472 398 A N 1.452 124.339 122.820 0.112 0.000 2.587 398 A HA 0.434 4.750 4.320 -0.007 0.000 0.293 398 A C -0.111 177.516 177.584 0.070 0.000 1.087 398 A CA -0.601 51.469 52.037 0.055 0.000 0.692 398 A CB 1.036 19.978 19.000 -0.096 0.000 1.291 398 A HN 0.677 nan 8.150 nan 0.000 0.407 399 L N 0.939 122.191 121.223 0.048 0.000 2.590 399 L HA 0.115 4.451 4.340 -0.007 0.000 0.227 399 L C 1.794 178.644 176.870 -0.033 0.000 1.099 399 L CA 1.281 56.130 54.840 0.015 0.000 0.872 399 L CB 0.298 42.406 42.059 0.082 0.000 1.088 399 L HN 1.384 nan 8.230 nan 0.000 0.479 400 T N -4.691 109.818 114.554 -0.074 0.000 9.545 400 T HA -0.253 4.093 4.350 -0.007 0.000 0.344 400 T C 0.644 175.303 174.700 -0.070 0.000 1.908 400 T CA 0.881 62.922 62.100 -0.098 0.000 3.011 400 T CB -2.280 66.551 68.868 -0.062 0.000 2.298 400 T HN 0.432 nan 8.240 nan 0.000 0.992 401 S N 2.213 117.890 115.700 -0.038 0.000 2.573 401 S HA 0.538 5.004 4.470 -0.007 0.000 0.277 401 S C 0.696 175.254 174.600 -0.070 0.000 1.346 401 S CA 0.504 58.655 58.200 -0.081 0.000 1.034 401 S CB 0.909 64.067 63.200 -0.070 0.000 0.879 401 S HN 1.223 nan 8.310 nan 0.000 0.528 402 Q N 0.280 119.964 119.800 -0.192 0.000 1.036 402 Q HA -0.175 4.161 4.340 -0.007 0.000 0.297 402 Q C -0.721 175.416 176.000 0.228 0.000 1.037 402 Q CA 1.112 56.786 55.803 -0.214 0.000 0.664 402 Q CB -1.327 27.327 28.738 -0.139 0.000 4.508 402 Q HN 0.880 nan 8.270 nan 0.000 0.433 403 D N 0.304 120.970 120.400 0.442 0.000 2.395 403 D HA 0.143 4.779 4.640 -0.007 0.000 0.226 403 D C 0.463 176.803 176.300 0.066 0.000 1.146 403 D CA 0.112 54.301 54.000 0.316 0.000 0.830 403 D CB -0.402 40.677 40.800 0.465 0.000 0.958 403 D HN 0.290 nan 8.370 nan 0.000 0.501 404 N N 0.175 118.834 118.700 -0.067 0.000 2.149 404 N HA -0.148 4.588 4.740 -0.007 0.000 0.188 404 N C 1.780 176.622 175.510 -1.115 0.000 1.019 404 N CA 0.951 53.576 53.050 -0.710 0.000 0.857 404 N CB 0.132 38.431 38.487 -0.312 0.000 0.997 404 N HN -0.006 nan 8.380 nan 0.000 0.426 405 T N 1.121 115.366 114.554 -0.514 0.000 2.897 405 T HA -0.012 4.334 4.350 -0.007 0.000 0.271 405 T C 1.611 176.086 174.700 -0.375 0.000 1.084 405 T CA 0.557 62.427 62.100 -0.383 0.000 1.123 405 T CB -0.108 68.643 68.868 -0.195 0.000 0.865 405 T HN 0.181 nan 8.240 nan 0.000 0.496 406 L N 0.455 121.443 121.223 -0.392 0.000 2.549 406 L HA 0.059 4.395 4.340 -0.007 0.000 0.229 406 L C 1.406 178.222 176.870 -0.090 0.000 1.158 406 L CA 0.864 55.590 54.840 -0.190 0.000 0.842 406 L CB -0.260 41.765 42.059 -0.057 0.000 0.952 406 L HN 0.501 nan 8.230 nan 0.000 0.452 407 F N -4.837 115.073 119.950 -0.068 0.000 2.964 407 F HA 0.246 4.769 4.527 -0.007 0.000 0.371 407 F C 1.246 176.998 175.800 -0.081 0.000 1.026 407 F CA -0.499 57.462 58.000 -0.066 0.000 1.106 407 F CB -0.737 38.219 39.000 -0.074 0.000 1.135 407 F HN -0.264 nan 8.300 nan 0.000 0.557 408 L N 1.162 122.286 121.223 -0.166 0.000 2.642 408 L HA -0.082 4.254 4.340 -0.007 0.000 0.236 408 L C 1.232 178.179 176.870 0.128 0.000 1.169 408 L CA 1.139 55.911 54.840 -0.114 0.000 0.851 408 L CB -0.476 41.406 42.059 -0.296 0.000 0.968 408 L HN 0.300 nan 8.230 nan 0.000 0.453 409 D N -0.593 119.873 120.400 0.111 0.000 2.725 409 D HA -0.061 4.575 4.640 -0.007 0.000 0.269 409 D C 1.318 177.702 176.300 0.139 0.000 1.018 409 D CA 0.589 54.657 54.000 0.113 0.000 0.956 409 D CB 0.203 41.032 40.800 0.049 0.000 1.141 409 D HN 0.231 nan 8.370 nan 0.000 0.478 410 D N 0.657 121.137 120.400 0.134 0.000 2.263 410 D HA -0.026 4.610 4.640 -0.007 0.000 0.208 410 D C 1.757 178.145 176.300 0.147 0.000 0.971 410 D CA 0.538 54.604 54.000 0.110 0.000 0.867 410 D CB 0.141 40.990 40.800 0.082 0.000 0.929 410 D HN 0.153 nan 8.370 nan 0.000 0.492 411 L N -0.460 120.921 121.223 0.264 0.000 2.607 411 L HA 0.196 4.532 4.340 -0.007 0.000 0.228 411 L C -0.025 176.990 176.870 0.240 0.000 1.123 411 L CA -0.003 55.025 54.840 0.313 0.000 0.890 411 L CB -0.015 42.329 42.059 0.475 0.000 1.103 411 L HN -0.080 nan 8.230 nan 0.000 0.468 412 K N 0.113 120.652 120.400 0.231 0.000 3.244 412 K HA -0.154 4.162 4.320 -0.007 0.000 0.269 412 K C -0.871 175.761 176.600 0.053 0.000 1.150 412 K CA 0.134 56.483 56.287 0.103 0.000 0.799 412 K CB -1.710 30.791 32.500 0.002 0.000 1.286 412 K HN -0.019 nan 8.250 nan 0.000 0.488 413 F N 0.878 120.865 119.950 0.063 0.000 2.405 413 F HA 0.409 4.932 4.527 -0.006 0.000 0.355 413 F C 1.549 177.364 175.800 0.025 0.000 1.121 413 F CA -0.194 57.841 58.000 0.058 0.000 1.112 413 F CB 1.408 40.456 39.000 0.081 0.000 1.126 413 F HN 0.164 nan 8.300 nan 0.000 0.481 414 G N 3.578 112.461 108.800 0.138 0.000 2.444 414 G HA2 0.428 4.384 3.960 -0.007 0.000 0.268 414 G HA3 0.428 4.384 3.960 -0.007 0.000 0.268 414 G C -2.616 172.298 174.900 0.024 0.000 1.203 414 G CA -1.496 43.651 45.100 0.078 0.000 0.835 414 G HN 0.370 nan 8.290 nan 0.000 0.543 415 P HA 0.158 nan 4.420 nan 0.000 0.238 415 P C 0.816 178.033 177.300 -0.137 0.000 1.794 415 P CA -0.172 62.889 63.100 -0.064 0.000 1.088 415 P CB 0.317 32.000 31.700 -0.028 0.000 1.923 416 G N 2.870 111.501 108.800 -0.283 0.000 2.484 416 G HA2 -0.028 3.928 3.960 -0.007 0.000 0.235 416 G HA3 -0.028 3.928 3.960 -0.007 0.000 0.235 416 G C 0.597 175.349 174.900 -0.247 0.000 1.282 416 G CA -0.314 44.579 45.100 -0.346 0.000 0.857 416 G HN 0.399 nan 8.290 nan 0.000 0.571 417 D N 0.269 120.581 120.400 -0.146 0.000 2.323 417 D HA 0.149 4.785 4.640 -0.007 0.000 0.239 417 D C 1.104 177.287 176.300 -0.194 0.000 1.129 417 D CA -0.059 53.829 54.000 -0.187 0.000 0.865 417 D CB -0.032 40.729 40.800 -0.064 0.000 0.913 417 D HN 0.434 nan 8.370 nan 0.000 0.517 418 G N 0.005 108.744 108.800 -0.103 0.000 2.338 418 G HA2 0.429 4.385 3.960 -0.007 0.000 0.295 418 G HA3 0.429 4.385 3.960 -0.007 0.000 0.295 418 G C -0.938 174.009 174.900 0.078 0.000 1.132 418 G CA -0.697 44.502 45.100 0.165 0.000 0.922 418 G HN 0.177 nan 8.290 nan 0.000 0.427 419 F N 1.619 121.727 119.950 0.263 0.000 2.420 419 F HA 0.442 4.966 4.527 -0.006 0.000 0.342 419 F C 0.374 176.250 175.800 0.128 0.000 1.113 419 F CA -0.795 57.288 58.000 0.139 0.000 1.059 419 F CB 2.166 41.230 39.000 0.107 0.000 1.128 419 F HN 0.081 nan 8.300 nan 0.000 0.475 420 L N 4.342 125.675 121.223 0.184 0.000 2.325 420 L HA 0.457 4.793 4.340 -0.007 0.000 0.281 420 L C -1.208 175.696 176.870 0.057 0.000 1.004 420 L CA -0.602 54.267 54.840 0.048 0.000 0.823 420 L CB 1.249 43.170 42.059 -0.231 0.000 1.236 420 L HN 0.691 nan 8.230 nan 0.000 0.415 421 N N 4.233 122.932 118.700 -0.002 0.000 2.421 421 N HA 0.455 5.191 4.740 -0.007 0.000 0.285 421 N C -1.362 173.959 175.510 -0.316 0.000 1.027 421 N CA -0.498 52.475 53.050 -0.128 0.000 0.918 421 N CB 1.278 39.601 38.487 -0.272 0.000 1.152 421 N HN 0.241 nan 8.380 nan 0.000 0.485 422 F N 2.011 121.749 119.950 -0.353 0.000 2.408 422 F HA 0.388 4.912 4.527 -0.006 0.000 0.344 422 F C -0.276 175.201 175.800 -0.539 0.000 1.112 422 F CA -0.452 57.373 58.000 -0.292 0.000 1.096 422 F CB 0.444 39.353 39.000 -0.151 0.000 1.129 422 F HN 0.368 nan 8.300 nan 0.000 0.486 423 Y N 2.625 122.740 120.300 -0.308 0.000 2.485 423 Y HA 0.667 5.213 4.550 -0.007 0.000 0.345 423 Y C -0.645 174.971 175.900 -0.473 0.000 0.998 423 Y CA -1.097 56.655 58.100 -0.579 0.000 1.059 423 Y CB 1.779 39.455 38.460 -1.307 0.000 1.234 423 Y HN 0.309 nan 8.280 nan 0.000 0.461 424 L N 3.606 124.810 121.223 -0.032 0.000 2.388 424 L HA 0.326 4.662 4.340 -0.007 0.000 0.267 424 L C -0.989 176.079 176.870 0.330 0.000 0.995 424 L CA -0.520 54.410 54.840 0.150 0.000 0.864 424 L CB 0.808 42.956 42.059 0.148 0.000 1.216 424 L HN 0.527 nan 8.230 nan 0.000 0.430 425 F N 4.825 125.010 119.950 0.391 0.000 2.543 425 F HA 0.075 4.598 4.527 -0.006 0.000 0.375 425 F C 1.450 177.470 175.800 0.367 0.000 1.075 425 F CA 0.368 58.637 58.000 0.449 0.000 1.225 425 F CB 0.137 39.420 39.000 0.471 0.000 1.099 425 F HN 0.707 nan 8.300 nan 0.000 0.561 426 N N 5.243 123.714 118.700 -0.381 0.000 2.714 426 N HA -0.313 4.424 4.740 -0.007 0.000 0.253 426 N C -1.704 173.972 175.510 0.278 0.000 1.024 426 N CA 0.667 53.605 53.050 -0.187 0.000 0.726 426 N CB -1.015 37.298 38.487 -0.290 0.000 0.908 426 N HN 0.770 nan 8.380 nan 0.000 0.542 427 Y N 0.058 120.381 120.300 0.039 0.000 2.264 427 Y HA 0.187 4.733 4.550 -0.007 0.000 0.315 427 Y C -0.812 175.080 175.900 -0.014 0.000 1.262 427 Y CA -0.950 57.157 58.100 0.011 0.000 1.176 427 Y CB 0.643 39.078 38.460 -0.041 0.000 1.283 427 Y HN 0.213 nan 8.280 nan 0.000 0.405 428 R N 4.150 124.492 120.500 -0.263 0.000 2.357 428 R HA 0.923 5.259 4.340 -0.007 0.000 0.296 428 R C -1.197 175.018 176.300 -0.142 0.000 1.052 428 R CA -0.375 55.634 56.100 -0.151 0.000 0.988 428 R CB 1.570 31.777 30.300 -0.156 0.000 1.025 428 R HN 0.583 nan 8.270 nan 0.000 0.469 429 A N 3.047 125.880 122.820 0.021 0.000 2.486 429 A HA 0.373 4.690 4.320 -0.007 0.000 0.300 429 A C -0.969 176.628 177.584 0.022 0.000 1.048 429 A CA -1.159 50.924 52.037 0.076 0.000 0.696 429 A CB 1.352 20.470 19.000 0.196 0.000 1.278 429 A HN 0.772 nan 8.150 nan 0.000 0.405 430 K N 1.882 122.289 120.400 0.012 0.000 2.489 430 K HA 0.203 4.519 4.320 -0.007 0.000 0.278 430 K C -2.413 174.184 176.600 -0.006 0.000 1.000 430 K CA -0.877 55.408 56.287 -0.004 0.000 1.012 430 K CB -0.080 32.415 32.500 -0.008 0.000 0.903 430 K HN 0.358 nan 8.250 nan 0.000 0.485 431 P HA -0.112 nan 4.420 nan 0.000 0.259 431 P C -0.598 176.689 177.300 -0.021 0.000 1.163 431 P CA 0.792 63.881 63.100 -0.018 0.000 0.760 431 P CB 0.261 31.953 31.700 -0.012 0.000 0.762 432 I N 2.575 123.124 120.570 -0.036 0.000 2.359 432 I HA 0.167 4.333 4.170 -0.007 0.000 0.294 432 I C 0.886 176.976 176.117 -0.045 0.000 0.987 432 I CA -0.645 60.630 61.300 -0.042 0.000 1.225 432 I CB 1.372 39.331 38.000 -0.069 0.000 1.366 432 I HN 0.287 nan 8.210 nan 0.000 0.466 433 T N 1.930 116.474 114.554 -0.016 0.000 2.934 433 T HA 0.074 4.420 4.350 -0.007 0.000 0.306 433 T C 1.102 175.782 174.700 -0.034 0.000 1.042 433 T CA -0.218 61.881 62.100 -0.002 0.000 1.145 433 T CB 1.084 69.981 68.868 0.048 0.000 0.982 433 T HN 0.868 nan 8.240 nan 0.000 0.544 434 G N 0.498 109.280 108.800 -0.031 0.000 2.796 434 G HA2 0.460 4.416 3.960 -0.007 0.000 0.210 434 G HA3 0.460 4.416 3.960 -0.007 0.000 0.210 434 G C 1.127 176.011 174.900 -0.027 0.000 1.146 434 G CA -0.025 45.047 45.100 -0.046 0.000 0.779 434 G HN 1.832 nan 8.290 nan 0.000 0.535 435 G N -0.596 108.198 108.800 -0.010 0.000 2.141 435 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.231 435 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.231 435 G C 0.052 174.949 174.900 -0.006 0.000 0.984 435 G CA 0.179 45.268 45.100 -0.018 0.000 0.660 435 G HN 0.504 nan 8.290 nan 0.000 0.525 436 L N 0.153 121.384 121.223 0.014 0.000 2.365 436 L HA 0.478 4.814 4.340 -0.007 0.000 0.273 436 L C 0.481 177.364 176.870 0.022 0.000 1.000 436 L CA -1.159 53.700 54.840 0.033 0.000 0.819 436 L CB 1.623 43.726 42.059 0.073 0.000 1.284 436 L HN 0.130 nan 8.230 nan 0.000 0.418 437 N N 2.379 121.093 118.700 0.023 0.000 2.354 437 N HA 0.118 4.855 4.740 -0.007 0.000 0.246 437 N C -1.756 173.763 175.510 0.015 0.000 1.285 437 N CA -0.968 52.093 53.050 0.017 0.000 0.925 437 N CB 0.395 38.892 38.487 0.017 0.000 1.174 437 N HN 0.413 nan 8.380 nan 0.000 0.478 438 P HA -0.168 nan 4.420 nan 0.000 0.217 438 P C -0.133 177.172 177.300 0.008 0.000 1.148 438 P CA 1.275 64.376 63.100 0.002 0.000 0.828 438 P CB 0.022 31.723 31.700 0.002 0.000 0.783 439 D N -2.065 118.347 120.400 0.020 0.000 2.722 439 D HA 0.027 4.664 4.640 -0.007 0.000 0.239 439 D C -0.021 176.313 176.300 0.056 0.000 1.249 439 D CA -0.540 53.479 54.000 0.032 0.000 0.830 439 D CB -0.934 39.882 40.800 0.028 0.000 1.025 439 D HN -0.092 nan 8.370 nan 0.000 0.486 440 N N 0.132 118.874 118.700 0.070 0.000 2.732 440 N HA -0.189 4.547 4.740 -0.007 0.000 0.250 440 N C -0.324 175.258 175.510 0.120 0.000 1.097 440 N CA 1.259 54.393 53.050 0.139 0.000 0.812 440 N CB -1.575 37.054 38.487 0.236 0.000 1.148 440 N HN 0.633 nan 8.380 nan 0.000 0.572 441 S N -0.597 115.144 115.700 0.068 0.000 2.672 441 S HA 0.458 4.924 4.470 -0.007 0.000 0.276 441 S C 0.262 174.877 174.600 0.025 0.000 1.207 441 S CA -0.916 57.309 58.200 0.043 0.000 1.002 441 S CB 1.429 64.646 63.200 0.029 0.000 0.998 441 S HN 0.118 nan 8.310 nan 0.000 0.542 442 N N 2.496 121.198 118.700 0.003 0.000 2.411 442 N HA 0.020 4.756 4.740 -0.007 0.000 0.265 442 N C -0.744 174.749 175.510 -0.028 0.000 1.266 442 N CA 0.420 53.455 53.050 -0.026 0.000 0.889 442 N CB 0.030 38.487 38.487 -0.051 0.000 1.069 442 N HN 0.680 nan 8.380 nan 0.000 0.476 443 D N 3.207 123.588 120.400 -0.033 0.000 2.494 443 D HA 0.089 4.725 4.640 -0.007 0.000 0.217 443 D C 1.284 177.547 176.300 -0.061 0.000 1.153 443 D CA -0.385 53.596 54.000 -0.031 0.000 0.954 443 D CB 0.317 41.109 40.800 -0.014 0.000 1.034 443 D HN 0.511 nan 8.370 nan 0.000 0.518 444 I N 0.262 120.793 120.570 -0.065 0.000 3.176 444 I HA -0.114 4.052 4.170 -0.007 0.000 0.275 444 I C 1.298 177.347 176.117 -0.114 0.000 1.298 444 I CA 0.163 61.408 61.300 -0.091 0.000 1.445 444 I CB -0.046 37.911 38.000 -0.071 0.000 1.075 444 I HN -0.058 nan 8.210 nan 0.000 0.482 445 K N 1.835 122.182 120.400 -0.088 0.000 2.057 445 K HA 0.143 4.459 4.320 -0.007 0.000 0.209 445 K C 2.128 178.635 176.600 -0.154 0.000 1.028 445 K CA 0.969 57.202 56.287 -0.090 0.000 0.950 445 K CB -0.395 32.095 32.500 -0.017 0.000 0.784 445 K HN 0.037 nan 8.250 nan 0.000 0.448 446 R N 0.474 120.957 120.500 -0.028 0.000 2.153 446 R HA 0.137 4.473 4.340 -0.007 0.000 0.218 446 R C 0.181 176.471 176.300 -0.017 0.000 1.072 446 R CA 0.462 56.621 56.100 0.098 0.000 0.990 446 R CB -0.058 30.346 30.300 0.173 0.000 0.889 446 R HN 0.177 nan 8.270 nan 0.000 0.452 447 R N -1.075 119.382 120.500 -0.071 0.000 3.952 447 R HA -0.220 4.116 4.340 -0.007 0.000 0.406 447 R C -0.139 176.179 176.300 0.031 0.000 0.241 447 R CA 1.148 57.219 56.100 -0.047 0.000 1.300 447 R CB -1.502 28.752 30.300 -0.077 0.000 1.045 447 R HN 0.230 nan 8.270 nan 0.000 0.542 448 S N -0.560 115.186 115.700 0.077 0.000 2.548 448 S HA 0.444 4.910 4.470 -0.007 0.000 0.286 448 S C -0.244 174.471 174.600 0.190 0.000 1.098 448 S CA -0.819 57.425 58.200 0.073 0.000 0.930 448 S CB 1.605 64.792 63.200 -0.022 0.000 1.070 448 S HN 0.475 nan 8.310 nan 0.000 0.480 449 N N 1.558 120.337 118.700 0.132 0.000 2.280 449 N HA 0.128 4.864 4.740 -0.007 0.000 0.192 449 N C -0.377 175.168 175.510 0.059 0.000 1.109 449 N CA 0.244 53.426 53.050 0.219 0.000 0.855 449 N CB 0.536 39.093 38.487 0.118 0.000 0.974 449 N HN 0.359 nan 8.380 nan 0.000 0.482 450 V N 1.101 120.921 119.914 -0.156 0.000 2.397 450 V HA 0.226 4.342 4.120 -0.007 0.000 0.262 450 V C 1.422 177.241 176.094 -0.458 0.000 1.047 450 V CA 0.055 62.151 62.300 -0.341 0.000 1.003 450 V CB 0.758 32.210 31.823 -0.618 0.000 1.037 450 V HN 0.208 nan 8.190 nan 0.000 0.480 451 G N 3.548 112.101 108.800 -0.411 0.000 3.044 451 G HA2 0.151 4.107 3.960 -0.007 0.000 0.223 451 G HA3 0.151 4.107 3.960 -0.007 0.000 0.223 451 G C 0.359 175.264 174.900 0.009 0.000 1.123 451 G CA 0.190 44.906 45.100 -0.640 0.000 0.765 451 G HN 0.562 nan 8.290 nan 0.000 0.546 452 V N 1.374 121.373 119.914 0.142 0.000 2.465 452 V HA 0.628 4.744 4.120 -0.007 0.000 0.279 452 V C -0.665 175.618 176.094 0.315 0.000 1.045 452 V CA -0.541 62.012 62.300 0.422 0.000 0.938 452 V CB 1.638 33.683 31.823 0.370 0.000 0.986 452 V HN -0.095 nan 8.190 nan 0.000 0.467 453 V N 8.697 128.723 119.914 0.187 0.000 2.417 453 V HA 0.488 4.604 4.120 -0.007 0.000 0.291 453 V C 0.373 176.710 176.094 0.405 0.000 1.024 453 V CA -0.618 61.783 62.300 0.169 0.000 0.861 453 V CB 1.533 33.317 31.823 -0.066 0.000 0.985 453 V HN 0.853 nan 8.190 nan 0.000 0.436 454 M N 4.406 124.257 119.600 0.419 0.000 2.527 454 M HA 0.591 5.067 4.480 -0.007 0.000 0.283 454 M C -0.223 176.318 176.300 0.402 0.000 1.188 454 M CA -0.372 55.147 55.300 0.365 0.000 0.941 454 M CB 1.384 34.114 32.600 0.217 0.000 1.498 454 M HN 0.367 nan 8.290 nan 0.000 0.510 455 L N 0.000 121.413 121.223 0.316 0.000 2.949 455 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 455 L CA 0.000 55.068 54.840 0.381 0.000 0.813 455 L CB 0.000 42.280 42.059 0.368 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502