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 1rf1_1_E DATA FIRST_RESID 165 DATA SEQUENCE LRVLRSILEN LRSKIQKLES DVSAQMEYCR TPCTVScNIP VVSGKEcEEI DATA SEQUENCE IRKGGETSEM YLIQPDSSVK PYRVYcDMNT ENGGWTVIQN RQDGSVDFGR DATA SEQUENCE KWDPYKQGFG NVATNTDGKN YcGLPGEYWL GNDKISQLTR MGPTELLIEM DATA SEQUENCE EDWKGDKVKA HYGGFTVQNE ANKYQISVNK YRGTAGNALM DGASQLMGEN DATA SEQUENCE RTMTIHNGMF FSTYDRDNDG WLTSDPRKQc SKEDGGGWWY NRcHAANPNG DATA SEQUENCE RYYWGGQYTW DMAKHGTDDG VVWMNWKGSW YSMRKMSMKI RPFFP 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 165 L HA 0.000 nan 4.340 nan 0.000 0.249 165 L C 0.000 176.868 176.870 -0.003 0.000 1.165 165 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 165 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 166 R N 0.214 120.712 120.500 -0.003 0.000 2.048 166 R HA 0.060 4.399 4.340 -0.000 0.000 0.224 166 R C 1.640 177.937 176.300 -0.004 0.000 1.163 166 R CA 1.750 57.848 56.100 -0.003 0.000 0.956 166 R CB -0.481 29.817 30.300 -0.003 0.000 0.849 166 R HN 0.396 nan 8.270 nan 0.000 0.435 167 V N 2.361 122.273 119.914 -0.004 0.000 2.495 167 V HA -0.302 3.818 4.120 -0.000 0.000 0.260 167 V C 2.361 178.452 176.094 -0.005 0.000 1.097 167 V CA 1.754 64.051 62.300 -0.005 0.000 1.105 167 V CB -0.695 31.126 31.823 -0.005 0.000 0.678 167 V HN 0.372 nan 8.190 nan 0.000 0.469 168 L N 0.165 121.385 121.223 -0.004 0.000 2.017 168 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 168 L C 2.569 179.437 176.870 -0.004 0.000 1.073 168 L CA 2.212 57.050 54.840 -0.004 0.000 0.745 168 L CB -0.607 41.451 42.059 -0.003 0.000 0.894 168 L HN 0.248 nan 8.230 nan 0.000 0.432 169 R N -0.553 119.945 120.500 -0.004 0.000 2.091 169 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 169 R C 2.408 178.705 176.300 -0.005 0.000 1.136 169 R CA 1.708 57.805 56.100 -0.004 0.000 0.959 169 R CB -0.972 29.326 30.300 -0.004 0.000 0.856 169 R HN 0.579 nan 8.270 nan 0.000 0.437 170 S N 0.307 116.004 115.700 -0.006 0.000 2.537 170 S HA -0.182 4.288 4.470 -0.000 0.000 0.214 170 S C 2.053 176.648 174.600 -0.007 0.000 1.157 170 S CA 1.911 60.108 58.200 -0.007 0.000 1.500 170 S CB -0.786 62.410 63.200 -0.007 0.000 1.050 170 S HN 0.426 nan 8.310 nan 0.000 0.387 171 I N 0.749 121.314 120.570 -0.008 0.000 2.141 171 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 171 I C 2.405 178.517 176.117 -0.009 0.000 1.035 171 I CA 2.378 63.672 61.300 -0.009 0.000 1.302 171 I CB -1.121 36.873 38.000 -0.009 0.000 1.006 171 I HN 0.421 nan 8.210 nan 0.000 0.413 172 L N 0.528 121.747 121.223 -0.007 0.000 2.043 172 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 172 L C 2.810 179.675 176.870 -0.007 0.000 1.075 172 L CA 1.972 56.808 54.840 -0.007 0.000 0.752 172 L CB -0.687 41.369 42.059 -0.006 0.000 0.891 172 L HN 0.388 nan 8.230 nan 0.000 0.432 173 E N -0.563 119.633 120.200 -0.007 0.000 2.274 173 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 173 E C 1.727 178.322 176.600 -0.009 0.000 0.996 173 E CA 0.887 57.282 56.400 -0.007 0.000 0.840 173 E CB -0.067 29.629 29.700 -0.007 0.000 0.772 173 E HN 0.461 nan 8.360 nan 0.000 0.491 174 N N 1.181 119.876 118.700 -0.009 0.000 2.106 174 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 174 N C 1.766 177.269 175.510 -0.012 0.000 1.029 174 N CA 0.990 54.033 53.050 -0.011 0.000 0.848 174 N CB -0.125 38.355 38.487 -0.011 0.000 1.007 174 N HN 0.053 nan 8.380 nan 0.000 0.423 175 L N 0.170 121.386 121.223 -0.012 0.000 2.079 175 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 175 L C 2.729 179.592 176.870 -0.012 0.000 1.081 175 L CA 1.023 55.856 54.840 -0.013 0.000 0.752 175 L CB -0.584 41.468 42.059 -0.012 0.000 0.896 175 L HN 0.308 nan 8.230 nan 0.000 0.433 176 R N 0.065 120.559 120.500 -0.011 0.000 2.117 176 R HA -0.174 4.165 4.340 -0.000 0.000 0.243 176 R C 2.309 178.602 176.300 -0.011 0.000 1.143 176 R CA 1.971 58.065 56.100 -0.010 0.000 0.968 176 R CB -0.085 30.210 30.300 -0.009 0.000 0.863 176 R HN 0.276 nan 8.270 nan 0.000 0.444 177 S N 0.385 116.078 115.700 -0.011 0.000 2.377 177 S HA -0.013 4.457 4.470 -0.000 0.000 0.223 177 S C 1.654 176.246 174.600 -0.013 0.000 1.030 177 S CA 0.663 58.856 58.200 -0.012 0.000 0.970 177 S CB 0.029 63.223 63.200 -0.011 0.000 0.830 177 S HN 0.246 nan 8.310 nan 0.000 0.473 178 K N 1.693 122.085 120.400 -0.014 0.000 2.044 178 K HA -0.040 4.280 4.320 -0.000 0.000 0.210 178 K C 1.916 178.507 176.600 -0.016 0.000 1.049 178 K CA 1.159 57.437 56.287 -0.016 0.000 0.927 178 K CB -0.903 31.586 32.500 -0.017 0.000 0.713 178 K HN 0.400 nan 8.250 nan 0.000 0.443 179 I N 0.989 121.549 120.570 -0.015 0.000 2.099 179 I HA -0.343 3.827 4.170 -0.000 0.000 0.239 179 I C 2.730 178.838 176.117 -0.016 0.000 1.066 179 I CA 1.449 62.740 61.300 -0.015 0.000 1.324 179 I CB -0.379 37.612 38.000 -0.014 0.000 1.037 179 I HN 0.174 nan 8.210 nan 0.000 0.401 180 Q N 1.574 121.365 119.800 -0.015 0.000 2.112 180 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 180 Q C 2.076 178.066 176.000 -0.017 0.000 0.987 180 Q CA 1.952 57.746 55.803 -0.015 0.000 0.858 180 Q CB -0.323 28.407 28.738 -0.014 0.000 0.905 180 Q HN 0.322 nan 8.270 nan 0.000 0.420 181 K N -0.422 119.969 120.400 -0.016 0.000 1.991 181 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 181 K C 2.060 178.650 176.600 -0.018 0.000 1.049 181 K CA 1.734 58.011 56.287 -0.016 0.000 0.932 181 K CB -0.349 32.142 32.500 -0.016 0.000 0.717 181 K HN 0.339 nan 8.250 nan 0.000 0.441 182 L N 0.701 121.913 121.223 -0.018 0.000 2.083 182 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 182 L C 2.633 179.490 176.870 -0.022 0.000 1.083 182 L CA 1.405 56.233 54.840 -0.020 0.000 0.752 182 L CB -0.521 41.526 42.059 -0.020 0.000 0.899 182 L HN 0.324 nan 8.230 nan 0.000 0.433 183 E N 0.315 120.502 120.200 -0.022 0.000 2.085 183 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 183 E C 2.206 178.788 176.600 -0.031 0.000 0.994 183 E CA 1.799 58.184 56.400 -0.025 0.000 0.801 183 E CB -0.056 29.630 29.700 -0.022 0.000 0.743 183 E HN 0.264 nan 8.360 nan 0.000 0.453 184 S N 0.388 116.071 115.700 -0.028 0.000 2.355 184 S HA -0.126 4.344 4.470 -0.000 0.000 0.222 184 S C 1.411 175.988 174.600 -0.038 0.000 1.031 184 S CA 1.175 59.355 58.200 -0.033 0.000 0.993 184 S CB -0.425 62.761 63.200 -0.024 0.000 0.859 184 S HN 0.374 nan 8.310 nan 0.000 0.453 185 D N 1.176 121.560 120.400 -0.026 0.000 2.104 185 D HA -0.077 4.563 4.640 -0.000 0.000 0.194 185 D C 1.986 178.266 176.300 -0.033 0.000 0.994 185 D CA 0.891 54.880 54.000 -0.019 0.000 0.830 185 D CB -0.558 40.236 40.800 -0.009 0.000 0.959 185 D HN 0.201 nan 8.370 nan 0.000 0.452 186 V N 0.366 120.259 119.914 -0.035 0.000 2.515 186 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 186 V C 2.501 178.555 176.094 -0.067 0.000 1.058 186 V CA 1.518 63.794 62.300 -0.040 0.000 1.064 186 V CB -0.374 31.430 31.823 -0.032 0.000 0.675 186 V HN 0.156 nan 8.190 nan 0.000 0.461 187 S N -0.460 115.194 115.700 -0.076 0.000 2.387 187 S HA -0.079 4.391 4.470 -0.000 0.000 0.226 187 S C 2.140 176.636 174.600 -0.172 0.000 1.026 187 S CA 1.300 59.441 58.200 -0.098 0.000 0.972 187 S CB -0.170 62.983 63.200 -0.077 0.000 0.814 187 S HN 0.619 nan 8.310 nan 0.000 0.477 188 A N 0.752 123.445 122.820 -0.212 0.000 1.873 188 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 188 A C 2.073 179.237 177.584 -0.699 0.000 1.186 188 A CA 1.808 53.579 52.037 -0.442 0.000 0.616 188 A CB -0.990 17.831 19.000 -0.299 0.000 0.823 188 A HN 0.517 nan 8.150 nan 0.000 0.442 189 Q N -0.329 119.284 119.800 -0.312 0.000 2.135 189 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 189 Q C 1.977 177.901 176.000 -0.126 0.000 0.981 189 Q CA 2.000 57.735 55.803 -0.113 0.000 0.856 189 Q CB -0.442 28.308 28.738 0.020 0.000 0.902 189 Q HN 0.657 nan 8.270 nan 0.000 0.425 190 M N -0.459 119.057 119.600 -0.140 0.000 2.279 190 M HA -0.145 4.334 4.480 -0.000 0.000 0.264 190 M C 1.761 177.994 176.300 -0.112 0.000 1.062 190 M CA 1.419 56.664 55.300 -0.092 0.000 1.099 190 M CB -0.366 32.187 32.600 -0.078 0.000 1.394 190 M HN 0.322 nan 8.290 nan 0.000 0.426 191 E N -0.340 119.724 120.200 -0.227 0.000 2.051 191 E HA -0.149 4.200 4.350 -0.000 0.000 0.189 191 E C 1.819 178.368 176.600 -0.084 0.000 0.979 191 E CA 1.014 57.298 56.400 -0.195 0.000 0.803 191 E CB 0.012 29.540 29.700 -0.287 0.000 0.761 191 E HN 0.468 nan 8.360 nan 0.000 0.451 192 Y N -0.187 120.110 120.300 -0.005 0.000 2.333 192 Y HA -0.170 4.380 4.550 -0.000 0.000 0.290 192 Y C 2.174 178.073 175.900 -0.003 0.000 1.144 192 Y CA 0.117 58.214 58.100 -0.005 0.000 1.228 192 Y CB -0.784 37.672 38.460 -0.006 0.000 0.985 192 Y HN 0.140 nan 8.280 nan 0.000 0.542 193 C N -0.072 119.298 119.300 0.117 0.000 2.573 193 C HA 0.037 4.497 4.460 -0.000 0.000 0.273 193 C C 2.230 177.246 174.990 0.042 0.000 1.346 193 C CA 0.033 59.092 59.018 0.069 0.000 1.702 193 C CB -1.588 26.176 27.740 0.041 0.000 1.751 193 C HN 0.435 nan 8.230 nan 0.000 0.583 194 R N 0.483 121.008 120.500 0.042 0.000 2.299 194 R HA 0.025 4.365 4.340 -0.000 0.000 0.197 194 R C 0.124 176.444 176.300 0.034 0.000 0.971 194 R CA 0.709 56.825 56.100 0.027 0.000 1.030 194 R CB 0.094 30.405 30.300 0.017 0.000 0.932 194 R HN 0.473 nan 8.270 nan 0.000 0.477 195 T N 0.970 115.554 114.554 0.049 0.000 2.912 195 T HA 0.372 4.722 4.350 -0.000 0.000 0.299 195 T C -2.595 172.130 174.700 0.040 0.000 1.052 195 T CA -1.548 60.577 62.100 0.041 0.000 0.996 195 T CB 2.628 71.523 68.868 0.045 0.000 1.070 195 T HN -0.101 nan 8.240 nan 0.000 0.465 196 P HA 0.474 nan 4.420 nan 0.000 0.281 196 P C -0.258 177.052 177.300 0.018 0.000 1.264 196 P CA -0.583 62.532 63.100 0.024 0.000 0.824 196 P CB 0.619 32.330 31.700 0.019 0.000 1.092 197 C N -0.381 118.929 119.300 0.016 0.000 2.520 197 C HA 0.846 5.306 4.460 -0.000 0.000 0.376 197 C C 0.749 175.743 174.990 0.008 0.000 1.268 197 C CA -0.196 58.828 59.018 0.008 0.000 2.414 197 C CB 0.107 27.853 27.740 0.009 0.000 2.521 197 C HN 0.771 nan 8.230 nan 0.000 0.618 198 T N -1.030 113.525 114.554 0.003 0.000 2.887 198 T HA 0.840 5.190 4.350 -0.000 0.000 0.292 198 T C -0.522 174.179 174.700 0.000 0.000 1.087 198 T CA -0.157 61.944 62.100 0.002 0.000 1.009 198 T CB 1.155 70.024 68.868 0.001 0.000 1.203 198 T HN 2.126 nan 8.240 nan 0.000 0.518 199 V N -2.498 117.416 119.914 0.000 0.000 3.206 199 V HA 0.919 5.039 4.120 -0.000 0.000 0.305 199 V C -0.926 175.167 176.094 -0.002 0.000 1.257 199 V CA -1.009 61.290 62.300 -0.002 0.000 1.057 199 V CB 1.764 33.589 31.823 0.003 0.000 1.075 199 V HN 1.063 nan 8.190 nan 0.000 0.443 200 S N 0.447 116.145 115.700 -0.004 0.000 2.620 200 S HA 0.440 4.910 4.470 -0.000 0.000 0.244 200 S C -0.706 173.896 174.600 0.003 0.000 1.192 200 S CA -0.365 57.834 58.200 -0.001 0.000 1.148 200 S CB 0.836 64.033 63.200 -0.005 0.000 1.106 200 S HN 0.940 nan 8.310 nan 0.000 0.474 201 c N 3.898 122.503 118.600 0.009 0.000 2.206 201 c HA 0.419 4.989 4.570 -0.000 0.000 0.324 201 c C 0.700 174.799 174.090 0.015 0.000 1.120 201 c CA -1.528 54.812 56.329 0.019 0.000 1.546 201 c CB -1.364 41.155 42.510 0.016 0.000 2.023 201 c HN 0.693 nan 8.230 nan 0.000 0.448 202 N N 1.965 120.682 118.700 0.028 0.000 2.441 202 N HA 0.276 5.016 4.740 -0.000 0.000 0.251 202 N C -0.219 175.282 175.510 -0.016 0.000 1.242 202 N CA 0.242 53.300 53.050 0.013 0.000 0.898 202 N CB 0.743 39.248 38.487 0.029 0.000 1.100 202 N HN 0.567 nan 8.380 nan 0.000 0.443 203 I N 2.581 123.130 120.570 -0.034 0.000 2.353 203 I HA 0.240 4.410 4.170 -0.000 0.000 0.293 203 I C -1.800 174.259 176.117 -0.097 0.000 0.992 203 I CA -1.800 59.460 61.300 -0.066 0.000 1.268 203 I CB 0.889 38.866 38.000 -0.038 0.000 1.387 203 I HN 0.211 nan 8.210 nan 0.000 0.478 204 P HA 0.057 nan 4.420 nan 0.000 0.268 204 P C 0.842 178.104 177.300 -0.063 0.000 1.205 204 P CA -0.311 62.681 63.100 -0.180 0.000 0.771 204 P CB 0.910 32.376 31.700 -0.390 0.000 0.858 205 V N 2.698 122.586 119.914 -0.042 0.000 2.358 205 V HA -0.111 4.008 4.120 -0.000 0.000 0.246 205 V C 1.369 177.471 176.094 0.013 0.000 1.047 205 V CA 1.076 63.367 62.300 -0.014 0.000 1.035 205 V CB -0.269 31.543 31.823 -0.018 0.000 0.658 205 V HN 0.425 nan 8.190 nan 0.000 0.452 206 V N 0.566 120.503 119.914 0.039 0.000 2.655 206 V HA 0.384 4.504 4.120 -0.000 0.000 0.300 206 V C 0.100 176.247 176.094 0.088 0.000 1.044 206 V CA 0.980 63.314 62.300 0.056 0.000 1.095 206 V CB 1.287 33.152 31.823 0.070 0.000 0.952 206 V HN 0.483 nan 8.190 nan 0.000 0.485 207 S N 3.461 119.177 115.700 0.027 0.000 2.596 207 S HA 0.945 5.415 4.470 -0.000 0.000 0.270 207 S C -0.451 174.124 174.600 -0.041 0.000 1.155 207 S CA 0.120 58.323 58.200 0.005 0.000 0.827 207 S CB 1.735 64.936 63.200 0.001 0.000 1.130 207 S HN 1.579 nan 8.310 nan 0.000 0.467 208 G N 1.219 109.977 108.800 -0.070 0.000 2.554 208 G HA2 0.341 4.301 3.960 -0.000 0.000 0.306 208 G HA3 0.341 4.301 3.960 -0.000 0.000 0.306 208 G C -0.403 174.441 174.900 -0.093 0.000 1.320 208 G CA -0.577 44.477 45.100 -0.076 0.000 0.800 208 G HN 0.619 nan 8.290 nan 0.000 0.481 209 K N -0.206 120.148 120.400 -0.076 0.000 2.097 209 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 209 K C 0.484 177.023 176.600 -0.101 0.000 1.049 209 K CA 2.031 58.272 56.287 -0.077 0.000 0.933 209 K CB -0.058 32.416 32.500 -0.045 0.000 0.717 209 K HN 0.606 nan 8.250 nan 0.000 0.442 210 E N -2.473 117.666 120.200 -0.101 0.000 2.425 210 E HA 0.159 4.508 4.350 -0.000 0.000 0.272 210 E C 0.234 176.757 176.600 -0.129 0.000 1.061 210 E CA -0.706 55.632 56.400 -0.104 0.000 0.877 210 E CB -0.071 29.588 29.700 -0.069 0.000 1.590 210 E HN -0.146 nan 8.360 nan 0.000 0.462 211 c N -0.054 118.472 118.600 -0.124 0.000 2.419 211 c HA -0.059 4.511 4.570 -0.000 0.000 0.281 211 c C 2.235 176.218 174.090 -0.178 0.000 1.336 211 c CA 1.319 57.539 56.329 -0.182 0.000 1.770 211 c CB -0.837 41.600 42.510 -0.121 0.000 1.929 211 c HN 0.877 nan 8.230 nan 0.000 0.509 212 E N 1.884 121.999 120.200 -0.142 0.000 2.051 212 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 212 E C 2.009 178.561 176.600 -0.080 0.000 0.991 212 E CA 1.843 58.170 56.400 -0.122 0.000 0.799 212 E CB -0.487 29.146 29.700 -0.111 0.000 0.748 212 E HN 0.687 nan 8.360 nan 0.000 0.449 213 E N -0.191 119.967 120.200 -0.070 0.000 2.110 213 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 213 E C 2.153 178.694 176.600 -0.098 0.000 0.988 213 E CA 1.252 57.617 56.400 -0.058 0.000 0.804 213 E CB -0.197 29.475 29.700 -0.047 0.000 0.745 213 E HN 0.410 nan 8.360 nan 0.000 0.458 214 I N 0.917 121.394 120.570 -0.154 0.000 2.179 214 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 214 I C 2.620 178.628 176.117 -0.182 0.000 1.088 214 I CA 0.976 62.152 61.300 -0.205 0.000 1.357 214 I CB -0.234 37.530 38.000 -0.393 0.000 1.051 214 I HN 0.281 nan 8.210 nan 0.000 0.409 215 I N 0.751 121.211 120.570 -0.182 0.000 2.361 215 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 215 I C 2.450 178.516 176.117 -0.086 0.000 1.133 215 I CA 1.409 62.632 61.300 -0.128 0.000 1.413 215 I CB -0.142 37.790 38.000 -0.113 0.000 1.073 215 I HN 0.146 nan 8.210 nan 0.000 0.424 216 R N 0.335 120.787 120.500 -0.080 0.000 2.323 216 R HA -0.036 4.304 4.340 -0.000 0.000 0.198 216 R C 1.239 177.502 176.300 -0.061 0.000 0.988 216 R CA 0.448 56.508 56.100 -0.066 0.000 1.041 216 R CB 0.019 30.281 30.300 -0.062 0.000 0.926 216 R HN 0.331 nan 8.270 nan 0.000 0.476 217 K N -0.659 119.703 120.400 -0.064 0.000 2.399 217 K HA 0.131 4.451 4.320 -0.000 0.000 0.204 217 K C 0.511 177.087 176.600 -0.040 0.000 1.023 217 K CA 0.395 56.652 56.287 -0.050 0.000 1.127 217 K CB 1.388 33.858 32.500 -0.050 0.000 0.856 217 K HN 0.275 nan 8.250 nan 0.000 0.514 218 G N 0.855 109.630 108.800 -0.042 0.000 2.176 218 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.232 218 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.232 218 G C 0.320 175.211 174.900 -0.015 0.000 0.986 218 G CA -0.267 44.816 45.100 -0.027 0.000 0.643 218 G HN 0.389 nan 8.290 nan 0.000 0.522 219 G N 0.941 109.725 108.800 -0.027 0.000 2.741 219 G HA2 0.521 4.481 3.960 -0.000 0.000 0.301 219 G HA3 0.521 4.481 3.960 -0.000 0.000 0.301 219 G C 0.786 175.684 174.900 -0.003 0.000 0.834 219 G CA 0.510 45.620 45.100 0.016 0.000 1.683 219 G HN 0.726 nan 8.290 nan 0.000 0.506 220 E N 0.958 121.170 120.200 0.021 0.000 2.478 220 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 220 E C 0.604 177.231 176.600 0.044 0.000 1.045 220 E CA 0.099 56.509 56.400 0.017 0.000 0.868 220 E CB -0.001 29.704 29.700 0.009 0.000 0.885 220 E HN 0.409 nan 8.360 nan 0.000 0.505 221 T N -0.712 113.887 114.554 0.075 0.000 2.902 221 T HA 0.408 4.758 4.350 -0.000 0.000 0.283 221 T C 0.020 174.798 174.700 0.130 0.000 1.009 221 T CA -0.879 61.268 62.100 0.079 0.000 1.051 221 T CB 1.858 70.737 68.868 0.018 0.000 0.999 221 T HN -0.124 nan 8.240 nan 0.000 0.474 222 S N 2.901 118.670 115.700 0.115 0.000 2.481 222 S HA 0.442 4.912 4.470 -0.000 0.000 0.276 222 S C 0.184 174.783 174.600 -0.003 0.000 1.247 222 S CA -0.623 57.629 58.200 0.087 0.000 1.053 222 S CB -0.282 63.046 63.200 0.213 0.000 0.925 222 S HN 0.914 nan 8.310 nan 0.000 0.491 223 E N 2.128 122.150 120.200 -0.296 0.000 2.299 223 E HA 0.223 4.573 4.350 -0.000 0.000 0.260 223 E C -1.102 175.215 176.600 -0.473 0.000 1.288 223 E CA -1.009 55.184 56.400 -0.344 0.000 0.904 223 E CB 0.598 30.210 29.700 -0.146 0.000 1.562 223 E HN 0.464 nan 8.360 nan 0.000 0.462 224 M N 1.307 120.760 119.600 -0.245 0.000 2.217 224 M HA 0.370 4.850 4.480 -0.000 0.000 0.354 224 M C -1.745 174.409 176.300 -0.244 0.000 1.225 224 M CA 0.043 55.274 55.300 -0.115 0.000 1.137 224 M CB 0.182 32.775 32.600 -0.012 0.000 1.576 224 M HN 0.596 nan 8.290 nan 0.000 0.461 225 Y N 2.943 123.188 120.300 -0.091 0.000 2.615 225 Y HA 0.537 5.086 4.550 -0.000 0.000 0.341 225 Y C -1.111 174.742 175.900 -0.078 0.000 1.089 225 Y CA -0.933 57.115 58.100 -0.086 0.000 1.049 225 Y CB 1.478 39.876 38.460 -0.104 0.000 1.296 225 Y HN 0.561 nan 8.280 nan 0.000 0.470 226 L N 3.623 124.908 121.223 0.102 0.000 2.295 226 L HA 0.643 4.983 4.340 -0.000 0.000 0.285 226 L C -0.572 176.256 176.870 -0.071 0.000 1.035 226 L CA -0.646 54.191 54.840 -0.006 0.000 0.806 226 L CB 0.824 42.880 42.059 -0.005 0.000 1.214 226 L HN 0.528 nan 8.230 nan 0.000 0.426 227 I N 0.852 121.284 120.570 -0.231 0.000 2.730 227 I HA 0.581 4.751 4.170 -0.000 0.000 0.298 227 I C -0.947 174.943 176.117 -0.378 0.000 1.089 227 I CA -0.745 60.383 61.300 -0.288 0.000 1.041 227 I CB 2.138 39.941 38.000 -0.329 0.000 1.235 227 I HN 0.673 nan 8.210 nan 0.000 0.423 228 Q N 5.906 125.571 119.800 -0.226 0.000 3.064 228 Q HA 0.404 4.744 4.340 -0.000 0.000 0.258 228 Q C -2.155 173.787 176.000 -0.097 0.000 0.972 228 Q CA -1.822 53.889 55.803 -0.153 0.000 0.761 228 Q CB 1.502 30.197 28.738 -0.073 0.000 1.281 228 Q HN 0.574 nan 8.270 nan 0.000 0.455 229 P HA -0.113 nan 4.420 nan 0.000 0.219 229 P C -0.205 177.096 177.300 0.002 0.000 1.146 229 P CA 1.158 64.237 63.100 -0.034 0.000 0.808 229 P CB 0.378 32.084 31.700 0.009 0.000 0.779 230 D N -1.451 118.962 120.400 0.020 0.000 2.970 230 D HA 0.166 4.806 4.640 -0.000 0.000 0.230 230 D C 0.786 177.103 176.300 0.029 0.000 1.276 230 D CA -0.535 53.482 54.000 0.029 0.000 0.910 230 D CB 1.227 42.056 40.800 0.048 0.000 1.590 230 D HN -0.260 nan 8.370 nan 0.000 0.551 231 S N 1.005 116.716 115.700 0.018 0.000 2.595 231 S HA -0.045 4.425 4.470 -0.000 0.000 0.235 231 S C 1.031 175.646 174.600 0.024 0.000 0.974 231 S CA 0.081 58.291 58.200 0.017 0.000 0.942 231 S CB -0.055 63.151 63.200 0.010 0.000 0.766 231 S HN 0.252 nan 8.310 nan 0.000 0.536 232 S N 0.782 116.501 115.700 0.031 0.000 2.679 232 S HA 0.508 4.978 4.470 -0.000 0.000 0.233 232 S C -0.097 174.528 174.600 0.042 0.000 0.951 232 S CA -0.246 57.974 58.200 0.032 0.000 0.973 232 S CB 0.139 63.358 63.200 0.030 0.000 0.778 232 S HN 0.479 nan 8.310 nan 0.000 0.477 233 V N 1.939 121.884 119.914 0.052 0.000 3.177 233 V HA 0.345 4.465 4.120 -0.000 0.000 0.287 233 V C -1.724 174.417 176.094 0.077 0.000 1.465 233 V CA -1.203 61.138 62.300 0.067 0.000 1.020 233 V CB 1.996 33.873 31.823 0.089 0.000 1.152 233 V HN 0.235 nan 8.190 nan 0.000 0.448 234 K N 4.166 124.615 120.400 0.082 0.000 2.295 234 K HA 0.467 4.787 4.320 -0.000 0.000 0.270 234 K C -2.748 173.923 176.600 0.119 0.000 1.011 234 K CA -1.267 55.067 56.287 0.079 0.000 0.953 234 K CB -0.026 32.513 32.500 0.066 0.000 0.956 234 K HN 0.437 nan 8.250 nan 0.000 0.477 235 P HA -0.002 nan 4.420 nan 0.000 0.269 235 P C -1.120 176.250 177.300 0.116 0.000 1.211 235 P CA 0.369 63.477 63.100 0.013 0.000 0.781 235 P CB -0.002 31.687 31.700 -0.018 0.000 0.877 236 Y N -2.180 118.123 120.300 0.005 0.000 2.597 236 Y HA 0.615 5.165 4.550 -0.000 0.000 0.340 236 Y C -0.464 175.437 175.900 0.002 0.000 1.097 236 Y CA -1.638 56.461 58.100 -0.001 0.000 1.037 236 Y CB 1.056 39.512 38.460 -0.007 0.000 1.305 236 Y HN 0.120 nan 8.280 nan 0.000 0.463 237 R N 1.604 122.243 120.500 0.231 0.000 2.441 237 R HA 0.684 5.024 4.340 -0.000 0.000 0.284 237 R C -0.728 175.672 176.300 0.166 0.000 1.070 237 R CA -0.527 55.645 56.100 0.121 0.000 1.047 237 R CB 1.443 31.771 30.300 0.047 0.000 1.016 237 R HN 0.775 nan 8.270 nan 0.000 0.477 238 V N -0.591 119.392 119.914 0.115 0.000 3.232 238 V HA 0.425 4.545 4.120 -0.000 0.000 0.303 238 V C -1.708 174.509 176.094 0.205 0.000 1.311 238 V CA -1.196 61.206 62.300 0.170 0.000 1.061 238 V CB 1.741 33.693 31.823 0.215 0.000 1.085 238 V HN 0.733 nan 8.190 nan 0.000 0.447 239 Y N 0.947 121.382 120.300 0.226 0.000 2.330 239 Y HA 0.741 5.290 4.550 -0.000 0.000 0.336 239 Y C -0.128 175.922 175.900 0.249 0.000 1.036 239 Y CA -0.382 57.864 58.100 0.245 0.000 1.125 239 Y CB 1.362 39.998 38.460 0.293 0.000 1.194 239 Y HN 0.985 nan 8.280 nan 0.000 0.469 240 c N 5.741 124.224 118.600 -0.196 0.000 2.303 240 c HA 0.259 4.829 4.570 -0.000 0.000 0.326 240 c C -0.472 173.621 174.090 0.005 0.000 1.285 240 c CA -0.896 55.413 56.329 -0.033 0.000 1.675 240 c CB 0.272 42.676 42.510 -0.176 0.000 2.289 240 c HN 0.739 nan 8.230 nan 0.000 0.512 241 D N 3.745 124.290 120.400 0.242 0.000 2.359 241 D HA 0.289 4.929 4.640 -0.000 0.000 0.230 241 D C 0.345 176.783 176.300 0.231 0.000 1.118 241 D CA -0.230 53.949 54.000 0.298 0.000 0.844 241 D CB 0.785 41.783 40.800 0.330 0.000 1.059 241 D HN 0.382 nan 8.370 nan 0.000 0.493 242 M N 3.006 122.698 119.600 0.154 0.000 2.475 242 M HA 0.154 4.634 4.480 -0.000 0.000 0.283 242 M C 0.348 176.718 176.300 0.118 0.000 1.165 242 M CA -0.156 55.206 55.300 0.102 0.000 0.976 242 M CB -0.125 32.498 32.600 0.037 0.000 1.428 242 M HN 0.296 nan 8.290 nan 0.000 0.495 243 N N 0.145 118.937 118.700 0.154 0.000 2.557 243 N HA 0.061 4.800 4.740 -0.000 0.000 0.217 243 N C 0.139 175.733 175.510 0.139 0.000 1.062 243 N CA 0.455 53.579 53.050 0.123 0.000 0.863 243 N CB 0.356 38.905 38.487 0.102 0.000 1.390 243 N HN 0.144 nan 8.380 nan 0.000 0.445 244 T N 2.677 117.332 114.554 0.169 0.000 2.829 244 T HA 0.024 4.374 4.350 -0.000 0.000 0.293 244 T C 0.099 174.968 174.700 0.282 0.000 0.970 244 T CA 0.276 62.457 62.100 0.136 0.000 1.168 244 T CB 0.158 69.025 68.868 -0.003 0.000 0.911 244 T HN 0.178 nan 8.240 nan 0.000 0.535 245 E N 3.652 123.968 120.200 0.192 0.000 2.197 245 E HA -0.303 4.047 4.350 -0.000 0.000 0.184 245 E C 0.186 176.942 176.600 0.259 0.000 1.439 245 E CA 0.038 56.579 56.400 0.235 0.000 0.688 245 E CB -1.191 28.695 29.700 0.309 0.000 1.090 245 E HN 0.796 nan 8.360 nan 0.000 0.341 246 N N -2.401 116.389 118.700 0.150 0.000 2.829 246 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 246 N C 0.672 176.215 175.510 0.056 0.000 1.090 246 N CA 1.209 54.306 53.050 0.079 0.000 0.781 246 N CB -1.728 36.782 38.487 0.037 0.000 1.124 246 N HN 0.807 nan 8.380 nan 0.000 0.559 247 G N -0.309 108.584 108.800 0.155 0.000 2.606 247 G HA2 0.117 4.077 3.960 -0.000 0.000 0.285 247 G HA3 0.117 4.077 3.960 -0.000 0.000 0.285 247 G C 0.918 175.751 174.900 -0.112 0.000 1.311 247 G CA 1.561 46.741 45.100 0.133 0.000 0.922 247 G HN 1.513 nan 8.290 nan 0.000 0.559 248 G N -2.921 105.815 108.800 -0.107 0.000 2.136 248 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.242 248 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.242 248 G C 0.253 174.980 174.900 -0.288 0.000 0.989 248 G CA 0.920 45.885 45.100 -0.224 0.000 0.682 248 G HN 1.338 nan 8.290 nan 0.000 0.522 249 W N 0.753 122.061 121.300 0.012 0.000 2.338 249 W HA 0.586 5.245 4.660 -0.000 0.000 0.307 249 W C 0.491 177.038 176.519 0.045 0.000 1.167 249 W CA -0.504 56.864 57.345 0.038 0.000 1.208 249 W CB 1.289 30.785 29.460 0.060 0.000 1.228 249 W HN 0.030 nan 8.180 nan 0.000 0.499 250 T N 3.547 118.276 114.554 0.291 0.000 2.733 250 T HA 0.248 4.598 4.350 -0.000 0.000 0.294 250 T C -0.004 174.849 174.700 0.255 0.000 0.956 250 T CA -0.605 61.626 62.100 0.219 0.000 0.987 250 T CB 0.465 69.415 68.868 0.138 0.000 0.920 250 T HN 0.056 nan 8.240 nan 0.000 0.470 251 V N 5.940 126.023 119.914 0.282 0.000 2.521 251 V HA 0.152 4.272 4.120 -0.000 0.000 0.286 251 V C 1.415 177.572 176.094 0.105 0.000 1.034 251 V CA 0.200 62.622 62.300 0.203 0.000 1.045 251 V CB 0.226 32.224 31.823 0.292 0.000 0.974 251 V HN 0.909 nan 8.190 nan 0.000 0.480 252 I N 0.667 121.194 120.570 -0.071 0.000 4.288 252 I HA 0.427 4.597 4.170 -0.000 0.000 0.331 252 I C 0.480 176.315 176.117 -0.471 0.000 1.322 252 I CA 0.361 61.528 61.300 -0.222 0.000 1.149 252 I CB 0.633 38.532 38.000 -0.169 0.000 1.112 252 I HN 0.568 nan 8.210 nan 0.000 0.403 253 Q N 2.086 121.674 119.800 -0.354 0.000 2.320 253 Q HA 0.418 4.758 4.340 -0.000 0.000 0.272 253 Q C -2.104 173.776 176.000 -0.200 0.000 1.023 253 Q CA -0.370 55.325 55.803 -0.180 0.000 0.855 253 Q CB 2.802 31.678 28.738 0.229 0.000 1.367 253 Q HN 0.397 nan 8.270 nan 0.000 0.406 254 N N 1.778 120.381 118.700 -0.161 0.000 2.455 254 N HA 0.437 5.177 4.740 -0.000 0.000 0.285 254 N C -1.859 173.621 175.510 -0.049 0.000 1.080 254 N CA -0.358 52.621 53.050 -0.117 0.000 0.932 254 N CB 1.176 39.574 38.487 -0.149 0.000 1.610 254 N HN 0.416 nan 8.380 nan 0.000 0.493 255 R N 2.135 122.579 120.500 -0.093 0.000 2.621 255 R HA 0.431 4.771 4.340 -0.000 0.000 0.292 255 R C -0.119 176.129 176.300 -0.086 0.000 0.969 255 R CA -0.439 55.592 56.100 -0.115 0.000 0.887 255 R CB 1.532 31.755 30.300 -0.127 0.000 1.180 255 R HN 0.896 nan 8.270 nan 0.000 0.450 256 Q N -0.468 119.241 119.800 -0.152 0.000 1.687 256 Q HA 0.059 4.399 4.340 -0.000 0.000 0.173 256 Q C -0.625 175.246 176.000 -0.215 0.000 0.704 256 Q CA 0.201 55.926 55.803 -0.130 0.000 0.762 256 Q CB 0.540 29.216 28.738 -0.104 0.000 1.202 256 Q HN 0.531 nan 8.270 nan 0.000 0.384 257 D N -0.865 119.235 120.400 -0.498 0.000 2.489 257 D HA 0.170 4.810 4.640 -0.000 0.000 0.343 257 D C 1.023 176.938 176.300 -0.642 0.000 1.295 257 D CA 0.478 54.227 54.000 -0.419 0.000 0.908 257 D CB 0.085 40.855 40.800 -0.050 0.000 1.382 257 D HN 0.353 nan 8.370 nan 0.000 0.468 258 G N 0.910 109.033 108.800 -1.128 0.000 2.179 258 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.257 258 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.257 258 G C 1.130 175.991 174.900 -0.066 0.000 1.010 258 G CA 1.007 45.815 45.100 -0.486 0.000 0.736 258 G HN 0.914 nan 8.290 nan 0.000 0.513 259 S N -2.059 113.614 115.700 -0.045 0.000 2.489 259 S HA 0.438 4.908 4.470 -0.000 0.000 0.228 259 S C 0.795 175.450 174.600 0.092 0.000 0.995 259 S CA 0.890 59.115 58.200 0.041 0.000 0.934 259 S CB 0.633 63.855 63.200 0.036 0.000 0.771 259 S HN 0.940 nan 8.310 nan 0.000 0.522 260 V N 1.923 121.935 119.914 0.164 0.000 2.735 260 V HA 0.425 4.545 4.120 -0.000 0.000 0.310 260 V C -0.797 175.449 176.094 0.253 0.000 1.061 260 V CA -1.093 61.326 62.300 0.198 0.000 0.913 260 V CB 1.861 33.839 31.823 0.259 0.000 1.005 260 V HN 0.208 nan 8.190 nan 0.000 0.428 261 D N 1.701 122.153 120.400 0.086 0.000 2.351 261 D HA 0.241 4.881 4.640 -0.000 0.000 0.251 261 D C -0.088 176.157 176.300 -0.091 0.000 1.137 261 D CA 0.197 54.226 54.000 0.048 0.000 0.879 261 D CB 1.039 41.803 40.800 -0.059 0.000 1.181 261 D HN 0.372 nan 8.370 nan 0.000 0.448 262 F N 0.900 120.877 119.950 0.045 0.000 2.682 262 F HA 0.289 4.816 4.527 -0.000 0.000 0.308 262 F C 1.834 177.713 175.800 0.132 0.000 1.093 262 F CA -0.367 57.707 58.000 0.124 0.000 1.244 262 F CB 0.903 40.054 39.000 0.252 0.000 1.052 262 F HN 0.449 nan 8.300 nan 0.000 0.573 263 G N 2.013 110.918 108.800 0.176 0.000 3.506 263 G HA2 0.333 4.293 3.960 -0.000 0.000 0.268 263 G HA3 0.333 4.293 3.960 -0.000 0.000 0.268 263 G C 0.268 175.311 174.900 0.238 0.000 0.959 263 G CA -0.367 44.864 45.100 0.218 0.000 1.823 263 G HN 0.062 nan 8.290 nan 0.000 0.615 264 R N 0.396 121.036 120.500 0.233 0.000 2.856 264 R HA 0.458 4.798 4.340 -0.000 0.000 0.258 264 R C 0.134 176.595 176.300 0.268 0.000 1.066 264 R CA -0.883 55.288 56.100 0.119 0.000 1.045 264 R CB 1.864 31.861 30.300 -0.505 0.000 1.178 264 R HN 0.197 nan 8.270 nan 0.000 0.499 265 K N 0.370 120.800 120.400 0.049 0.000 2.140 265 K HA -0.018 4.302 4.320 -0.000 0.000 0.237 265 K C 1.025 177.750 176.600 0.208 0.000 1.045 265 K CA -0.377 55.862 56.287 -0.079 0.000 0.896 265 K CB 0.457 32.882 32.500 -0.125 0.000 1.122 265 K HN 0.559 nan 8.250 nan 0.000 0.503 266 W N 1.569 122.885 121.300 0.027 0.000 2.338 266 W HA -0.247 4.413 4.660 -0.000 0.000 0.304 266 W C 1.278 177.893 176.519 0.159 0.000 1.212 266 W CA 2.151 59.578 57.345 0.137 0.000 1.264 266 W CB -0.213 29.298 29.460 0.085 0.000 1.142 266 W HN 0.739 nan 8.180 nan 0.000 0.512 267 D N -0.498 120.063 120.400 0.269 0.000 2.097 267 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 267 D C -0.790 175.548 176.300 0.064 0.000 0.989 267 D CA 1.927 56.020 54.000 0.154 0.000 0.827 267 D CB -1.073 39.820 40.800 0.155 0.000 0.966 267 D HN 0.006 nan 8.370 nan 0.000 0.456 268 P HA -0.131 nan 4.420 nan 0.000 0.216 268 P C 0.707 178.082 177.300 0.125 0.000 1.150 268 P CA 1.044 64.167 63.100 0.038 0.000 0.837 268 P CB -0.078 31.545 31.700 -0.128 0.000 0.786 269 Y N 0.014 120.355 120.300 0.070 0.000 2.352 269 Y HA -0.111 4.439 4.550 -0.000 0.000 0.292 269 Y C 2.441 178.219 175.900 -0.203 0.000 1.136 269 Y CA 1.297 59.396 58.100 -0.002 0.000 1.227 269 Y CB -0.388 37.946 38.460 -0.211 0.000 0.991 269 Y HN -0.098 nan 8.280 nan 0.000 0.545 270 K N -0.250 120.049 120.400 -0.169 0.000 2.076 270 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 270 K C 1.628 178.167 176.600 -0.102 0.000 1.051 270 K CA 1.190 57.333 56.287 -0.240 0.000 0.949 270 K CB 0.118 32.534 32.500 -0.139 0.000 0.726 270 K HN 0.220 nan 8.250 nan 0.000 0.443 271 Q N -0.053 119.730 119.800 -0.028 0.000 2.302 271 Q HA 0.127 4.467 4.340 -0.000 0.000 0.202 271 Q C 0.571 176.546 176.000 -0.042 0.000 0.936 271 Q CA 0.931 56.718 55.803 -0.027 0.000 0.886 271 Q CB 0.717 29.460 28.738 0.008 0.000 0.986 271 Q HN 0.498 nan 8.270 nan 0.000 0.487 272 G N 1.432 110.246 108.800 0.022 0.000 2.697 272 G HA2 0.004 3.964 3.960 -0.000 0.000 0.686 272 G HA3 0.004 3.964 3.960 -0.000 0.000 0.686 272 G C -0.802 174.130 174.900 0.052 0.000 1.179 272 G CA -0.421 44.662 45.100 -0.028 0.000 0.765 272 G HN 0.224 nan 8.290 nan 0.000 0.649 273 F N -0.680 119.262 119.950 -0.014 0.000 2.741 273 F HA 0.950 5.477 4.527 -0.000 0.000 0.313 273 F C 0.637 176.421 175.800 -0.026 0.000 1.153 273 F CA -0.221 57.730 58.000 -0.081 0.000 0.931 273 F CB 1.169 40.044 39.000 -0.208 0.000 1.335 273 F HN 2.513 nan 8.300 nan 0.000 0.460 274 G N 1.304 110.239 108.800 0.225 0.000 2.483 274 G HA2 0.050 4.010 3.960 -0.000 0.000 0.521 274 G HA3 0.050 4.010 3.960 -0.000 0.000 0.521 274 G C -2.179 172.776 174.900 0.093 0.000 1.278 274 G CA -0.916 44.290 45.100 0.176 0.000 0.965 274 G HN 0.973 nan 8.290 nan 0.000 0.504 275 N N 0.300 119.065 118.700 0.108 0.000 2.446 275 N HA 0.410 5.150 4.740 -0.000 0.000 0.265 275 N C 1.394 176.869 175.510 -0.059 0.000 0.975 275 N CA -0.178 52.885 53.050 0.022 0.000 0.928 275 N CB 2.009 40.526 38.487 0.051 0.000 1.160 275 N HN 0.385 nan 8.380 nan 0.000 0.495 276 V N 1.021 120.768 119.914 -0.279 0.000 2.307 276 V HA -0.028 4.092 4.120 -0.000 0.000 0.245 276 V C 1.022 177.070 176.094 -0.078 0.000 1.045 276 V CA 1.690 63.662 62.300 -0.547 0.000 1.024 276 V CB -0.364 31.186 31.823 -0.455 0.000 0.651 276 V HN 0.818 nan 8.190 nan 0.000 0.449 277 A N -0.930 121.898 122.820 0.014 0.000 2.609 277 A HA 0.720 5.040 4.320 -0.000 0.000 0.291 277 A C -0.353 177.270 177.584 0.065 0.000 1.096 277 A CA 0.196 52.301 52.037 0.115 0.000 0.684 277 A CB 1.701 20.842 19.000 0.234 0.000 1.282 277 A HN 0.301 nan 8.150 nan 0.000 0.412 278 T N -1.329 113.265 114.554 0.068 0.000 2.901 278 T HA 0.622 4.972 4.350 -0.000 0.000 0.293 278 T C -0.439 174.271 174.700 0.017 0.000 1.084 278 T CA -0.867 61.252 62.100 0.032 0.000 1.008 278 T CB 0.933 69.812 68.868 0.019 0.000 1.170 278 T HN 0.585 nan 8.240 nan 0.000 0.509 279 N N 1.074 119.765 118.700 -0.016 0.000 2.513 279 N HA 0.317 5.057 4.740 -0.000 0.000 0.268 279 N C -0.141 175.321 175.510 -0.079 0.000 1.180 279 N CA -0.295 52.717 53.050 -0.063 0.000 0.948 279 N CB 0.474 38.921 38.487 -0.066 0.000 1.083 279 N HN 0.698 nan 8.380 nan 0.000 0.455 280 T N 0.867 115.329 114.554 -0.152 0.000 3.945 280 T HA 0.115 4.465 4.350 -0.000 0.000 0.306 280 T C -0.964 173.657 174.700 -0.132 0.000 1.475 280 T CA -0.789 61.230 62.100 -0.136 0.000 1.177 280 T CB -0.839 67.915 68.868 -0.191 0.000 1.272 280 T HN 0.458 nan 8.240 nan 0.000 0.930 281 D N 1.940 122.291 120.400 -0.082 0.000 3.861 281 D HA -0.130 4.509 4.640 -0.000 0.000 0.222 281 D C 1.358 177.613 176.300 -0.075 0.000 1.063 281 D CA 1.764 55.726 54.000 -0.063 0.000 1.163 281 D CB -1.273 39.502 40.800 -0.041 0.000 0.765 281 D HN 0.866 nan 8.370 nan 0.000 0.383 282 G N 0.565 109.326 108.800 -0.066 0.000 2.228 282 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.270 282 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.270 282 G C 0.572 175.422 174.900 -0.084 0.000 0.976 282 G CA 0.979 46.043 45.100 -0.060 0.000 0.636 282 G HN 0.556 nan 8.290 nan 0.000 0.542 283 K N 0.735 121.045 120.400 -0.149 0.000 2.107 283 K HA 0.241 4.561 4.320 -0.000 0.000 0.251 283 K C 1.541 178.033 176.600 -0.180 0.000 1.012 283 K CA -0.007 56.144 56.287 -0.227 0.000 0.920 283 K CB 0.435 32.617 32.500 -0.531 0.000 1.033 283 K HN 0.447 nan 8.250 nan 0.000 0.478 284 N N 0.549 119.184 118.700 -0.109 0.000 2.424 284 N HA -0.084 4.656 4.740 -0.000 0.000 0.178 284 N C 0.309 175.834 175.510 0.025 0.000 1.060 284 N CA 0.442 53.484 53.050 -0.013 0.000 0.901 284 N CB -0.063 38.456 38.487 0.052 0.000 0.979 284 N HN 0.541 nan 8.380 nan 0.000 0.451 285 Y N -0.561 119.723 120.300 -0.026 0.000 2.534 285 Y HA 0.648 5.198 4.550 -0.000 0.000 0.329 285 Y C -0.406 175.483 175.900 -0.019 0.000 1.154 285 Y CA -1.771 56.304 58.100 -0.041 0.000 1.192 285 Y CB 0.697 39.115 38.460 -0.070 0.000 1.275 285 Y HN -0.168 nan 8.280 nan 0.000 0.491 286 c N 2.881 121.561 118.600 0.133 0.000 2.135 286 c HA 0.419 4.989 4.570 -0.000 0.000 0.345 286 c C 1.507 175.732 174.090 0.225 0.000 1.067 286 c CA -0.039 56.346 56.329 0.093 0.000 1.517 286 c CB -0.633 41.928 42.510 0.086 0.000 1.923 286 c HN 1.143 nan 8.230 nan 0.000 0.466 287 G N 2.235 111.159 108.800 0.207 0.000 2.985 287 G HA2 0.216 4.176 3.960 -0.000 0.000 0.209 287 G HA3 0.216 4.176 3.960 -0.000 0.000 0.209 287 G C 0.351 175.489 174.900 0.397 0.000 1.165 287 G CA 0.249 45.553 45.100 0.341 0.000 0.776 287 G HN 0.627 nan 8.290 nan 0.000 0.541 288 L N 1.484 122.877 121.223 0.283 0.000 2.334 288 L HA 0.444 4.784 4.340 -0.000 0.000 0.276 288 L C -2.194 174.696 176.870 0.034 0.000 1.014 288 L CA -2.341 52.590 54.840 0.152 0.000 0.815 288 L CB 2.735 44.823 42.059 0.048 0.000 1.268 288 L HN -0.117 nan 8.230 nan 0.000 0.428 289 P HA 0.258 nan 4.420 nan 0.000 0.284 289 P C -0.602 176.639 177.300 -0.098 0.000 1.258 289 P CA -0.242 62.595 63.100 -0.437 0.000 0.824 289 P CB 1.939 33.084 31.700 -0.926 0.000 1.038 290 G N 1.087 109.915 108.800 0.048 0.000 2.642 290 G HA2 0.325 4.285 3.960 -0.000 0.000 0.291 290 G HA3 0.325 4.285 3.960 -0.000 0.000 0.291 290 G C -0.802 174.215 174.900 0.194 0.000 1.345 290 G CA -0.632 44.524 45.100 0.094 0.000 1.043 290 G HN 0.461 nan 8.290 nan 0.000 0.528 291 E N -0.233 120.090 120.200 0.204 0.000 2.227 291 E HA 0.467 4.817 4.350 -0.000 0.000 0.282 291 E C -1.258 175.605 176.600 0.439 0.000 1.015 291 E CA -0.095 56.473 56.400 0.280 0.000 0.823 291 E CB 1.436 31.301 29.700 0.274 0.000 1.081 291 E HN 0.507 nan 8.360 nan 0.000 0.396 292 Y N 0.264 120.720 120.300 0.260 0.000 2.713 292 Y HA 0.461 5.011 4.550 -0.000 0.000 0.335 292 Y C -2.067 173.904 175.900 0.118 0.000 1.222 292 Y CA -1.392 56.763 58.100 0.092 0.000 1.061 292 Y CB 1.143 39.604 38.460 0.001 0.000 1.314 292 Y HN 0.587 nan 8.280 nan 0.000 0.453 293 W N 5.160 126.226 121.300 -0.389 0.000 2.554 293 W HA 0.363 5.023 4.660 -0.000 0.000 0.324 293 W C -0.400 175.990 176.519 -0.216 0.000 1.018 293 W CA -1.006 56.057 57.345 -0.470 0.000 1.243 293 W CB 2.240 31.071 29.460 -1.048 0.000 1.345 293 W HN 0.900 nan 8.180 nan 0.000 0.441 294 L N 5.371 126.335 121.223 -0.431 0.000 2.042 294 L HA 0.125 4.465 4.340 -0.000 0.000 0.210 294 L C 0.851 177.513 176.870 -0.346 0.000 1.076 294 L CA 2.813 57.532 54.840 -0.201 0.000 0.749 294 L CB -0.680 41.278 42.059 -0.169 0.000 0.893 294 L HN 0.664 nan 8.230 nan 0.000 0.432 295 G N -1.737 106.701 108.800 -0.604 0.000 2.931 295 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.675 295 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.675 295 G C 0.022 174.705 174.900 -0.362 0.000 1.339 295 G CA -0.046 44.868 45.100 -0.310 0.000 0.866 295 G HN 0.271 nan 8.290 nan 0.000 0.616 296 N N 0.446 118.937 118.700 -0.347 0.000 2.104 296 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 296 N C 1.460 176.722 175.510 -0.413 0.000 1.024 296 N CA 1.329 53.985 53.050 -0.657 0.000 0.853 296 N CB 0.031 37.525 38.487 -1.656 0.000 1.008 296 N HN 0.568 nan 8.380 nan 0.000 0.424 297 D N 1.013 121.285 120.400 -0.213 0.000 2.123 297 D HA -0.114 4.525 4.640 -0.000 0.000 0.196 297 D C 1.720 177.998 176.300 -0.038 0.000 0.992 297 D CA 1.209 55.220 54.000 0.017 0.000 0.833 297 D CB -0.028 40.795 40.800 0.038 0.000 0.954 297 D HN 0.282 nan 8.370 nan 0.000 0.455 298 K N 0.095 120.416 120.400 -0.132 0.000 2.062 298 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 298 K C 2.331 178.895 176.600 -0.061 0.000 1.051 298 K CA 0.498 56.715 56.287 -0.117 0.000 0.941 298 K CB 0.017 32.346 32.500 -0.286 0.000 0.719 298 K HN 0.128 nan 8.250 nan 0.000 0.440 299 I N 0.642 121.136 120.570 -0.127 0.000 2.226 299 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 299 I C 2.621 178.696 176.117 -0.070 0.000 1.100 299 I CA 1.019 62.261 61.300 -0.097 0.000 1.374 299 I CB -0.347 37.570 38.000 -0.138 0.000 1.057 299 I HN 0.163 nan 8.210 nan 0.000 0.413 300 S N 0.225 115.903 115.700 -0.037 0.000 2.353 300 S HA -0.292 4.178 4.470 -0.000 0.000 0.222 300 S C 2.149 176.743 174.600 -0.011 0.000 1.035 300 S CA 1.703 59.907 58.200 0.006 0.000 1.025 300 S CB -0.327 62.957 63.200 0.140 0.000 0.902 300 S HN 0.412 nan 8.310 nan 0.000 0.440 301 Q N 0.485 120.295 119.800 0.015 0.000 2.135 301 Q HA -0.095 4.244 4.340 -0.000 0.000 0.204 301 Q C 2.218 178.225 176.000 0.011 0.000 0.981 301 Q CA 1.490 57.307 55.803 0.023 0.000 0.856 301 Q CB -0.430 28.337 28.738 0.048 0.000 0.902 301 Q HN 0.639 nan 8.270 nan 0.000 0.425 302 L N 0.125 121.354 121.223 0.009 0.000 2.005 302 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 302 L C 2.684 179.531 176.870 -0.038 0.000 1.072 302 L CA 1.845 56.688 54.840 0.005 0.000 0.744 302 L CB -0.993 41.086 42.059 0.032 0.000 0.895 302 L HN 0.307 nan 8.230 nan 0.000 0.433 303 T N -2.582 111.914 114.554 -0.096 0.000 2.929 303 T HA -0.206 4.144 4.350 -0.000 0.000 0.271 303 T C 1.866 176.498 174.700 -0.113 0.000 1.085 303 T CA 0.998 63.001 62.100 -0.161 0.000 1.125 303 T CB -0.275 68.349 68.868 -0.406 0.000 0.874 303 T HN 0.268 nan 8.240 nan 0.000 0.494 304 R N -0.362 120.094 120.500 -0.074 0.000 2.300 304 R HA 0.397 4.736 4.340 -0.000 0.000 0.199 304 R C 2.339 178.625 176.300 -0.023 0.000 0.920 304 R CA 0.170 56.243 56.100 -0.044 0.000 1.046 304 R CB -0.211 30.073 30.300 -0.026 0.000 0.984 304 R HN 0.427 nan 8.270 nan 0.000 0.493 305 M N -0.404 119.183 119.600 -0.021 0.000 2.213 305 M HA -0.016 4.464 4.480 -0.000 0.000 0.263 305 M C 0.949 177.241 176.300 -0.013 0.000 1.062 305 M CA 1.251 56.544 55.300 -0.012 0.000 1.105 305 M CB 0.202 32.793 32.600 -0.014 0.000 1.385 305 M HN 0.222 nan 8.290 nan 0.000 0.417 306 G N -0.827 107.959 108.800 -0.023 0.000 2.451 306 G HA2 0.331 4.291 3.960 -0.000 0.000 0.292 306 G HA3 0.331 4.291 3.960 -0.000 0.000 0.292 306 G C -3.055 171.836 174.900 -0.016 0.000 1.427 306 G CA -1.056 44.035 45.100 -0.015 0.000 0.792 306 G HN -0.145 nan 8.290 nan 0.000 0.498 307 P HA 0.206 nan 4.420 nan 0.000 0.260 307 P C -0.344 176.986 177.300 0.051 0.000 1.172 307 P CA 0.646 63.781 63.100 0.058 0.000 0.760 307 P CB 0.562 32.354 31.700 0.152 0.000 0.773 308 T N 2.722 117.305 114.554 0.048 0.000 2.861 308 T HA 0.359 4.709 4.350 -0.000 0.000 0.287 308 T C -0.058 174.713 174.700 0.119 0.000 1.003 308 T CA -0.728 61.413 62.100 0.069 0.000 0.977 308 T CB 1.565 70.458 68.868 0.042 0.000 0.996 308 T HN 0.431 nan 8.240 nan 0.000 0.448 309 E N 2.114 122.408 120.200 0.156 0.000 2.202 309 E HA 0.693 5.043 4.350 -0.000 0.000 0.272 309 E C -1.209 175.511 176.600 0.201 0.000 0.951 309 E CA -1.102 55.373 56.400 0.125 0.000 0.813 309 E CB 1.568 31.419 29.700 0.252 0.000 1.151 309 E HN 0.321 nan 8.360 nan 0.000 0.398 310 L N 3.004 124.223 121.223 -0.006 0.000 2.356 310 L HA 0.437 4.777 4.340 -0.000 0.000 0.277 310 L C -1.800 174.945 176.870 -0.208 0.000 0.996 310 L CA -0.986 53.817 54.840 -0.062 0.000 0.822 310 L CB 1.676 43.500 42.059 -0.392 0.000 1.256 310 L HN 0.663 nan 8.230 nan 0.000 0.413 311 L N 6.601 127.702 121.223 -0.204 0.000 2.298 311 L HA 0.630 4.970 4.340 -0.000 0.000 0.284 311 L C -1.150 175.547 176.870 -0.289 0.000 1.013 311 L CA -0.052 54.569 54.840 -0.364 0.000 0.824 311 L CB 1.054 42.573 42.059 -0.900 0.000 1.221 311 L HN 0.588 nan 8.230 nan 0.000 0.418 312 I N 4.724 125.165 120.570 -0.216 0.000 2.362 312 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 312 I C -0.328 175.592 176.117 -0.328 0.000 0.994 312 I CA -0.425 60.743 61.300 -0.220 0.000 1.158 312 I CB 1.553 39.465 38.000 -0.147 0.000 1.315 312 I HN 0.605 nan 8.210 nan 0.000 0.451 313 E N 7.626 127.639 120.200 -0.312 0.000 2.256 313 E HA 0.758 5.108 4.350 -0.000 0.000 0.267 313 E C -0.922 175.496 176.600 -0.302 0.000 0.892 313 E CA -0.925 55.278 56.400 -0.328 0.000 0.775 313 E CB 2.796 32.330 29.700 -0.277 0.000 1.207 313 E HN 0.522 nan 8.360 nan 0.000 0.420 314 M N -0.212 119.193 119.600 -0.324 0.000 2.578 314 M HA 0.590 5.070 4.480 -0.000 0.000 0.276 314 M C -1.513 174.686 176.300 -0.169 0.000 1.245 314 M CA -0.843 54.324 55.300 -0.221 0.000 0.871 314 M CB 2.699 35.174 32.600 -0.208 0.000 1.722 314 M HN 0.435 nan 8.290 nan 0.000 0.473 315 E N 1.620 121.797 120.200 -0.039 0.000 2.292 315 E HA 0.376 4.726 4.350 -0.000 0.000 0.272 315 E C -1.734 174.936 176.600 0.116 0.000 0.881 315 E CA -0.582 55.835 56.400 0.027 0.000 0.754 315 E CB 2.374 32.029 29.700 -0.075 0.000 1.201 315 E HN 0.820 nan 8.360 nan 0.000 0.425 316 D N 1.546 122.104 120.400 0.263 0.000 2.478 316 D HA 0.063 4.702 4.640 -0.000 0.000 0.274 316 D C 0.350 176.692 176.300 0.070 0.000 1.234 316 D CA -0.262 53.888 54.000 0.251 0.000 1.069 316 D CB 0.213 41.090 40.800 0.129 0.000 1.113 316 D HN 0.522 nan 8.370 nan 0.000 0.571 317 W N -1.152 120.249 121.300 0.168 0.000 3.180 317 W HA 0.191 4.851 4.660 -0.000 0.000 0.254 317 W C 0.971 177.517 176.519 0.046 0.000 1.318 317 W CA -0.199 57.173 57.345 0.045 0.000 1.608 317 W CB 0.290 29.733 29.460 -0.027 0.000 1.124 317 W HN 0.126 nan 8.180 nan 0.000 0.694 318 K N -0.499 120.028 120.400 0.211 0.000 2.374 318 K HA 0.365 4.685 4.320 -0.000 0.000 0.202 318 K C 1.455 178.108 176.600 0.088 0.000 1.040 318 K CA 0.557 56.926 56.287 0.138 0.000 1.085 318 K CB 0.707 33.273 32.500 0.110 0.000 0.873 318 K HN 0.090 nan 8.250 nan 0.000 0.539 319 G N 1.338 110.179 108.800 0.068 0.000 2.213 319 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.236 319 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.236 319 G C -0.237 174.699 174.900 0.060 0.000 0.991 319 G CA -0.139 44.984 45.100 0.039 0.000 0.629 319 G HN 0.286 nan 8.290 nan 0.000 0.517 320 D N 1.487 121.958 120.400 0.118 0.000 2.372 320 D HA 0.491 5.131 4.640 -0.000 0.000 0.243 320 D C 0.666 177.082 176.300 0.194 0.000 1.121 320 D CA 0.826 54.929 54.000 0.172 0.000 0.898 320 D CB 0.987 41.950 40.800 0.272 0.000 1.202 320 D HN 0.758 nan 8.370 nan 0.000 0.428 321 K N -1.094 119.326 120.400 0.033 0.000 2.527 321 K HA 0.642 4.962 4.320 -0.000 0.000 0.260 321 K C -0.890 175.467 176.600 -0.405 0.000 0.937 321 K CA -0.962 55.219 56.287 -0.177 0.000 0.826 321 K CB 1.950 34.363 32.500 -0.145 0.000 1.359 321 K HN 0.228 nan 8.250 nan 0.000 0.434 322 V N -1.748 117.735 119.914 -0.719 0.000 3.158 322 V HA 0.753 4.873 4.120 -0.000 0.000 0.311 322 V C -1.272 174.464 176.094 -0.597 0.000 1.181 322 V CA -0.962 60.893 62.300 -0.741 0.000 1.054 322 V CB 1.740 32.824 31.823 -1.232 0.000 1.085 322 V HN 1.091 nan 8.190 nan 0.000 0.446 323 K N 0.730 120.834 120.400 -0.494 0.000 2.548 323 K HA 0.947 5.267 4.320 -0.000 0.000 0.282 323 K C -1.223 175.166 176.600 -0.353 0.000 1.006 323 K CA -0.557 55.475 56.287 -0.424 0.000 0.892 323 K CB 2.320 34.626 32.500 -0.322 0.000 1.499 323 K HN 1.682 nan 8.250 nan 0.000 0.433 324 A N 1.503 124.142 122.820 -0.301 0.000 2.402 324 A HA 0.403 4.723 4.320 -0.000 0.000 0.291 324 A C -1.776 175.687 177.584 -0.203 0.000 1.051 324 A CA -0.640 51.299 52.037 -0.164 0.000 0.716 324 A CB 0.961 20.005 19.000 0.074 0.000 1.223 324 A HN 0.726 nan 8.150 nan 0.000 0.425 325 H N 1.848 120.647 119.070 -0.452 0.000 2.492 325 H HA 0.619 5.175 4.556 -0.000 0.000 0.345 325 H C -1.894 173.117 175.328 -0.528 0.000 1.136 325 H CA -0.283 55.557 56.048 -0.348 0.000 1.202 325 H CB 1.253 30.860 29.762 -0.259 0.000 1.524 325 H HN 0.605 nan 8.280 nan 0.000 0.506 326 Y N 2.353 122.378 120.300 -0.458 0.000 2.349 326 Y HA 0.200 4.750 4.550 -0.000 0.000 0.324 326 Y C 1.238 176.945 175.900 -0.322 0.000 1.005 326 Y CA -0.304 57.664 58.100 -0.220 0.000 1.240 326 Y CB 2.031 40.395 38.460 -0.161 0.000 1.117 326 Y HN 0.902 nan 8.280 nan 0.000 0.463 327 G N 2.082 110.831 108.800 -0.085 0.000 2.462 327 G HA2 0.046 4.006 3.960 -0.000 0.000 0.220 327 G HA3 0.046 4.006 3.960 -0.000 0.000 0.220 327 G C 0.645 175.296 174.900 -0.415 0.000 1.121 327 G CA 0.800 45.712 45.100 -0.314 0.000 0.758 327 G HN 0.789 nan 8.290 nan 0.000 0.559 328 G N -1.036 107.684 108.800 -0.135 0.000 2.590 328 G HA2 0.519 4.479 3.960 -0.000 0.000 0.310 328 G HA3 0.519 4.479 3.960 -0.000 0.000 0.310 328 G C -1.969 172.994 174.900 0.106 0.000 1.347 328 G CA -0.653 44.412 45.100 -0.058 0.000 0.963 328 G HN 0.124 nan 8.290 nan 0.000 0.494 329 F N 2.404 122.296 119.950 -0.096 0.000 2.588 329 F HA 0.749 5.276 4.527 -0.000 0.000 0.314 329 F C -0.471 175.271 175.800 -0.097 0.000 1.134 329 F CA -0.873 57.056 58.000 -0.117 0.000 0.961 329 F CB 2.219 41.156 39.000 -0.105 0.000 1.239 329 F HN 0.720 nan 8.300 nan 0.000 0.448 330 T N 2.465 116.729 114.554 -0.483 0.000 2.923 330 T HA 0.779 5.129 4.350 -0.000 0.000 0.311 330 T C -1.942 172.428 174.700 -0.550 0.000 1.183 330 T CA -0.832 60.961 62.100 -0.512 0.000 1.020 330 T CB 1.513 70.254 68.868 -0.211 0.000 1.165 330 T HN 0.500 nan 8.240 nan 0.000 0.482 331 V N 3.160 122.824 119.914 -0.416 0.000 2.482 331 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 331 V C -0.333 175.773 176.094 0.019 0.000 1.026 331 V CA -0.885 61.324 62.300 -0.152 0.000 0.856 331 V CB 1.677 33.449 31.823 -0.085 0.000 1.001 331 V HN 0.907 nan 8.190 nan 0.000 0.424 332 Q N 2.691 122.553 119.800 0.104 0.000 2.500 332 Q HA 0.233 4.573 4.340 -0.000 0.000 0.215 332 Q C 0.360 176.465 176.000 0.174 0.000 1.062 332 Q CA -0.187 55.684 55.803 0.113 0.000 0.996 332 Q CB 0.613 29.421 28.738 0.115 0.000 1.239 332 Q HN 0.945 nan 8.270 nan 0.000 0.578 333 N N -0.900 117.852 118.700 0.088 0.000 2.294 333 N HA -0.092 4.648 4.740 -0.000 0.000 0.248 333 N C 0.676 176.029 175.510 -0.261 0.000 1.300 333 N CA -0.035 53.036 53.050 0.036 0.000 0.925 333 N CB 0.324 38.825 38.487 0.024 0.000 1.188 333 N HN 0.678 nan 8.380 nan 0.000 0.512 334 E N -0.923 118.998 120.200 -0.467 0.000 2.160 334 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 334 E C 1.546 177.970 176.600 -0.293 0.000 0.991 334 E CA 1.159 57.093 56.400 -0.777 0.000 0.810 334 E CB -0.349 29.176 29.700 -0.292 0.000 0.742 334 E HN 0.683 nan 8.360 nan 0.000 0.466 335 A N 0.828 123.561 122.820 -0.145 0.000 2.070 335 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 335 A C 1.552 179.093 177.584 -0.072 0.000 1.159 335 A CA 1.008 52.996 52.037 -0.080 0.000 0.656 335 A CB -0.112 18.864 19.000 -0.040 0.000 0.800 335 A HN 0.223 nan 8.150 nan 0.000 0.453 336 N N -0.623 118.044 118.700 -0.055 0.000 2.321 336 N HA 0.128 4.868 4.740 -0.000 0.000 0.242 336 N C -0.526 175.054 175.510 0.118 0.000 1.141 336 N CA 0.002 53.078 53.050 0.043 0.000 0.864 336 N CB 0.513 39.069 38.487 0.116 0.000 1.100 336 N HN 0.317 nan 8.380 nan 0.000 0.510 337 K N 0.002 120.401 120.400 -0.001 0.000 3.016 337 K HA -0.239 4.081 4.320 -0.000 0.000 0.262 337 K C -0.865 176.036 176.600 0.500 0.000 1.043 337 K CA 0.292 56.704 56.287 0.207 0.000 0.761 337 K CB -1.885 30.642 32.500 0.045 0.000 1.230 337 K HN 0.281 nan 8.250 nan 0.000 0.485 338 Y N -1.888 118.650 120.300 0.398 0.000 3.491 338 Y HA -0.330 4.220 4.550 -0.000 0.000 0.215 338 Y C 0.843 177.076 175.900 0.555 0.000 1.219 338 Y CA 1.287 59.613 58.100 0.376 0.000 1.485 338 Y CB -2.195 36.405 38.460 0.233 0.000 1.450 338 Y HN 0.491 nan 8.280 nan 0.000 0.603 339 Q N 0.801 120.946 119.800 0.575 0.000 2.283 339 Q HA 0.243 4.583 4.340 -0.000 0.000 0.301 339 Q C 0.301 176.393 176.000 0.152 0.000 1.063 339 Q CA 0.136 56.167 55.803 0.381 0.000 0.952 339 Q CB 0.472 29.345 28.738 0.225 0.000 1.166 339 Q HN 0.596 nan 8.270 nan 0.000 0.381 340 I N 2.149 122.670 120.570 -0.083 0.000 2.577 340 I HA 0.417 4.587 4.170 -0.000 0.000 0.305 340 I C -0.865 175.091 176.117 -0.268 0.000 0.986 340 I CA -0.177 60.888 61.300 -0.391 0.000 1.189 340 I CB 1.725 39.033 38.000 -1.154 0.000 1.355 340 I HN 0.593 nan 8.210 nan 0.000 0.476 341 S N 5.776 121.349 115.700 -0.212 0.000 2.566 341 S HA 0.727 5.197 4.470 -0.000 0.000 0.273 341 S C -1.353 173.213 174.600 -0.056 0.000 1.157 341 S CA -0.489 57.633 58.200 -0.130 0.000 0.938 341 S CB 1.348 64.492 63.200 -0.093 0.000 1.087 341 S HN 0.647 nan 8.310 nan 0.000 0.474 342 V N 2.188 122.055 119.914 -0.078 0.000 3.012 342 V HA 0.913 5.033 4.120 -0.000 0.000 0.307 342 V C -1.031 175.084 176.094 0.034 0.000 1.166 342 V CA -0.960 61.309 62.300 -0.052 0.000 0.974 342 V CB 1.667 33.274 31.823 -0.359 0.000 1.040 342 V HN 1.037 nan 8.190 nan 0.000 0.428 343 N N 0.437 119.218 118.700 0.134 0.000 3.243 343 N HA 0.449 5.189 4.740 -0.000 0.000 0.280 343 N C -0.913 174.711 175.510 0.190 0.000 1.545 343 N CA -0.612 52.534 53.050 0.160 0.000 0.854 343 N CB 0.819 39.347 38.487 0.069 0.000 1.612 343 N HN 0.820 nan 8.380 nan 0.000 0.577 344 K N -0.948 119.528 120.400 0.127 0.000 3.653 344 K HA -0.264 4.056 4.320 -0.000 0.000 0.275 344 K C -1.271 175.369 176.600 0.066 0.000 0.962 344 K CA 0.308 56.637 56.287 0.071 0.000 0.773 344 K CB -1.721 30.767 32.500 -0.020 0.000 1.463 344 K HN 0.536 nan 8.250 nan 0.000 0.450 345 Y N 1.357 121.636 120.300 -0.033 0.000 2.346 345 Y HA 0.284 4.834 4.550 -0.000 0.000 0.330 345 Y C 0.134 175.947 175.900 -0.145 0.000 1.178 345 Y CA -0.037 57.932 58.100 -0.218 0.000 1.331 345 Y CB 0.777 39.149 38.460 -0.147 0.000 1.253 345 Y HN 0.222 nan 8.280 nan 0.000 0.529 346 R N 3.606 123.342 120.500 -1.275 0.000 2.523 346 R HA 0.619 4.959 4.340 -0.000 0.000 0.278 346 R C -0.974 174.728 176.300 -0.996 0.000 1.150 346 R CA -0.251 55.297 56.100 -0.921 0.000 0.987 346 R CB 1.642 31.703 30.300 -0.399 0.000 1.232 346 R HN 1.041 nan 8.270 nan 0.000 0.424 347 G N -0.500 107.812 108.800 -0.815 0.000 2.320 347 G HA2 0.262 4.222 3.960 -0.000 0.000 0.296 347 G HA3 0.262 4.222 3.960 -0.000 0.000 0.296 347 G C -0.136 174.665 174.900 -0.165 0.000 1.306 347 G CA -0.205 44.642 45.100 -0.422 0.000 0.836 347 G HN 0.414 nan 8.290 nan 0.000 0.517 348 T N -2.851 111.611 114.554 -0.153 0.000 3.040 348 T HA 0.513 4.863 4.350 -0.000 0.000 0.266 348 T C 1.703 176.302 174.700 -0.167 0.000 1.005 348 T CA 1.458 63.481 62.100 -0.127 0.000 0.906 348 T CB 0.971 69.725 68.868 -0.190 0.000 1.082 348 T HN 1.367 nan 8.240 nan 0.000 0.531 349 A N 1.209 123.933 122.820 -0.161 0.000 2.195 349 A HA 0.702 5.022 4.320 -0.000 0.000 0.210 349 A C 1.370 179.121 177.584 0.279 0.000 1.165 349 A CA 0.277 52.185 52.037 -0.214 0.000 0.806 349 A CB -0.566 18.070 19.000 -0.607 0.000 0.847 349 A HN 1.460 nan 8.150 nan 0.000 0.482 350 G N -0.371 108.644 108.800 0.358 0.000 3.055 350 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 350 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 350 G C -0.353 174.678 174.900 0.218 0.000 1.087 350 G CA -0.172 45.119 45.100 0.318 0.000 0.779 350 G HN 0.478 nan 8.290 nan 0.000 0.599 351 N N 1.357 119.830 118.700 -0.379 0.000 3.193 351 N HA 0.329 5.069 4.740 -0.000 0.000 0.312 351 N C 1.935 177.350 175.510 -0.159 0.000 1.261 351 N CA 0.533 53.157 53.050 -0.709 0.000 1.208 351 N CB -0.185 37.558 38.487 -1.241 0.000 1.471 351 N HN 0.903 nan 8.380 nan 0.000 0.548 352 A N 1.811 124.611 122.820 -0.033 0.000 1.917 352 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 352 A C 2.017 179.553 177.584 -0.080 0.000 1.182 352 A CA 1.054 52.948 52.037 -0.237 0.000 0.633 352 A CB -0.330 18.120 19.000 -0.916 0.000 0.819 352 A HN 0.595 nan 8.150 nan 0.000 0.448 353 L N -1.768 119.467 121.223 0.020 0.000 2.046 353 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 353 L C 2.805 179.672 176.870 -0.005 0.000 1.077 353 L CA 1.709 56.572 54.840 0.037 0.000 0.747 353 L CB -0.517 41.426 42.059 -0.193 0.000 0.896 353 L HN 0.414 nan 8.230 nan 0.000 0.432 354 M N -1.134 118.473 119.600 0.011 0.000 2.394 354 M HA -0.045 4.435 4.480 -0.000 0.000 0.266 354 M C 1.075 177.352 176.300 -0.038 0.000 1.098 354 M CA 1.036 56.334 55.300 -0.004 0.000 1.149 354 M CB 0.030 32.669 32.600 0.065 0.000 1.369 354 M HN 0.112 nan 8.290 nan 0.000 0.450 355 D N -0.190 120.174 120.400 -0.061 0.000 2.423 355 D HA 0.264 4.904 4.640 -0.000 0.000 0.208 355 D C 0.950 177.201 176.300 -0.081 0.000 1.068 355 D CA 0.806 54.765 54.000 -0.068 0.000 0.860 355 D CB 0.558 41.314 40.800 -0.072 0.000 0.992 355 D HN 0.349 nan 8.370 nan 0.000 0.504 356 G N 1.061 109.803 108.800 -0.097 0.000 2.795 356 G HA2 0.029 3.989 3.960 -0.000 0.000 0.664 356 G HA3 0.029 3.989 3.960 -0.000 0.000 0.664 356 G C 0.054 174.891 174.900 -0.105 0.000 1.381 356 G CA -0.543 44.486 45.100 -0.119 0.000 0.853 356 G HN 0.460 nan 8.290 nan 0.000 0.545 357 A N 0.118 122.871 122.820 -0.110 0.000 2.566 357 A HA 0.528 4.848 4.320 -0.000 0.000 0.245 357 A C 1.878 179.428 177.584 -0.057 0.000 1.056 357 A CA 1.490 53.474 52.037 -0.087 0.000 0.757 357 A CB -0.018 18.922 19.000 -0.100 0.000 0.979 357 A HN 2.423 nan 8.150 nan 0.000 0.508 358 S N 1.881 117.564 115.700 -0.028 0.000 2.447 358 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 358 S C 1.354 175.949 174.600 -0.008 0.000 1.006 358 S CA 1.064 59.259 58.200 -0.009 0.000 0.957 358 S CB -0.162 63.051 63.200 0.023 0.000 0.773 358 S HN 0.866 nan 8.310 nan 0.000 0.507 359 Q N 0.979 120.772 119.800 -0.012 0.000 2.322 359 Q HA 0.350 4.690 4.340 -0.000 0.000 0.203 359 Q C 0.142 176.128 176.000 -0.024 0.000 0.923 359 Q CA 0.016 55.812 55.803 -0.011 0.000 0.949 359 Q CB -0.421 28.314 28.738 -0.005 0.000 1.039 359 Q HN 0.535 nan 8.270 nan 0.000 0.496 360 L N 0.794 121.995 121.223 -0.036 0.000 2.323 360 L HA 0.586 4.926 4.340 -0.000 0.000 0.265 360 L C -0.162 176.685 176.870 -0.039 0.000 1.012 360 L CA -1.006 53.807 54.840 -0.045 0.000 0.820 360 L CB 1.834 43.852 42.059 -0.068 0.000 1.334 360 L HN -0.003 nan 8.230 nan 0.000 0.427 361 M N 0.370 119.947 119.600 -0.037 0.000 2.598 361 M HA 0.445 4.925 4.480 -0.000 0.000 0.317 361 M C 0.826 177.105 176.300 -0.035 0.000 1.179 361 M CA -0.351 54.931 55.300 -0.031 0.000 0.936 361 M CB 1.188 33.774 32.600 -0.024 0.000 1.713 361 M HN 0.803 nan 8.290 nan 0.000 0.460 362 G N 1.614 110.396 108.800 -0.030 0.000 2.660 362 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.338 362 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.338 362 G C 0.889 175.766 174.900 -0.039 0.000 1.336 362 G CA 1.199 46.281 45.100 -0.030 0.000 0.990 362 G HN 0.927 nan 8.290 nan 0.000 0.537 363 E N 0.123 120.302 120.200 -0.036 0.000 2.086 363 E HA -0.313 4.037 4.350 -0.000 0.000 0.205 363 E C 2.416 178.981 176.600 -0.059 0.000 1.027 363 E CA 2.073 58.448 56.400 -0.041 0.000 0.830 363 E CB -0.264 29.416 29.700 -0.033 0.000 0.751 363 E HN 0.504 nan 8.360 nan 0.000 0.456 364 N N 0.324 118.987 118.700 -0.063 0.000 2.104 364 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 364 N C 1.777 177.230 175.510 -0.096 0.000 1.024 364 N CA 1.311 54.312 53.050 -0.083 0.000 0.853 364 N CB -0.449 37.994 38.487 -0.073 0.000 1.008 364 N HN 0.200 nan 8.380 nan 0.000 0.424 365 R N 0.491 120.943 120.500 -0.080 0.000 2.073 365 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 365 R C 1.877 178.119 176.300 -0.096 0.000 1.120 365 R CA 1.795 57.844 56.100 -0.086 0.000 0.967 365 R CB -0.488 29.774 30.300 -0.065 0.000 0.862 365 R HN 0.445 nan 8.270 nan 0.000 0.436 366 T N -0.532 113.973 114.554 -0.081 0.000 2.915 366 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 366 T C 1.942 176.581 174.700 -0.102 0.000 1.071 366 T CA 1.371 63.422 62.100 -0.082 0.000 1.132 366 T CB -0.370 68.463 68.868 -0.059 0.000 0.878 366 T HN 0.479 nan 8.240 nan 0.000 0.479 367 M N 1.819 121.355 119.600 -0.108 0.000 2.686 367 M HA 0.164 4.644 4.480 -0.000 0.000 0.246 367 M C 1.384 177.584 176.300 -0.167 0.000 1.096 367 M CA 1.211 56.437 55.300 -0.123 0.000 1.076 367 M CB -0.677 31.846 32.600 -0.128 0.000 1.504 367 M HN 0.295 nan 8.290 nan 0.000 0.524 368 T N -2.224 112.216 114.554 -0.189 0.000 3.129 368 T HA 0.432 4.782 4.350 -0.000 0.000 0.267 368 T C 0.381 174.858 174.700 -0.372 0.000 1.018 368 T CA -0.493 61.451 62.100 -0.259 0.000 0.903 368 T CB -0.227 68.512 68.868 -0.215 0.000 1.067 368 T HN 0.387 nan 8.240 nan 0.000 0.549 369 I N 2.673 123.077 120.570 -0.276 0.000 2.471 369 I HA 0.184 4.354 4.170 -0.000 0.000 0.286 369 I C 1.464 177.393 176.117 -0.314 0.000 1.079 369 I CA -0.540 60.613 61.300 -0.244 0.000 1.398 369 I CB 0.762 38.681 38.000 -0.134 0.000 1.403 369 I HN 0.271 nan 8.210 nan 0.000 0.530 370 H N 3.461 122.503 119.070 -0.045 0.000 2.465 370 H HA 0.038 4.594 4.556 -0.000 0.000 0.289 370 H C 0.720 175.960 175.328 -0.145 0.000 1.022 370 H CA 0.121 56.135 56.048 -0.057 0.000 1.340 370 H CB 0.008 29.750 29.762 -0.034 0.000 1.437 370 H HN 0.526 nan 8.280 nan 0.000 0.539 371 N N 0.804 119.466 118.700 -0.063 0.000 2.294 371 N HA -0.053 4.687 4.740 -0.000 0.000 0.263 371 N C 1.251 176.682 175.510 -0.132 0.000 1.281 371 N CA 1.455 54.428 53.050 -0.129 0.000 0.846 371 N CB 0.203 38.630 38.487 -0.099 0.000 1.061 371 N HN 0.587 nan 8.380 nan 0.000 0.478 372 G N 2.328 111.025 108.800 -0.172 0.000 2.179 372 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 372 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 372 G C 0.201 174.929 174.900 -0.286 0.000 0.977 372 G CA 0.390 45.371 45.100 -0.199 0.000 0.641 372 G HN 0.531 nan 8.290 nan 0.000 0.533 373 M N -0.086 119.403 119.600 -0.184 0.000 2.227 373 M HA 0.660 5.140 4.480 -0.000 0.000 0.316 373 M C 0.606 176.888 176.300 -0.030 0.000 1.144 373 M CA -0.814 54.414 55.300 -0.120 0.000 1.121 373 M CB -0.029 32.626 32.600 0.092 0.000 1.440 373 M HN -0.005 nan 8.290 nan 0.000 0.473 374 F N -0.037 120.096 119.950 0.306 0.000 2.408 374 F HA 0.424 4.951 4.527 -0.000 0.000 0.325 374 F C 0.079 176.123 175.800 0.407 0.000 1.082 374 F CA -0.640 57.593 58.000 0.388 0.000 1.032 374 F CB 0.433 39.600 39.000 0.279 0.000 1.259 374 F HN 0.298 nan 8.300 nan 0.000 0.503 375 F N 0.716 120.953 119.950 0.478 0.000 2.399 375 F HA 0.488 5.015 4.527 -0.000 0.000 0.342 375 F C 0.073 176.065 175.800 0.319 0.000 1.106 375 F CA 0.210 58.246 58.000 0.060 0.000 1.196 375 F CB 0.657 39.566 39.000 -0.153 0.000 1.163 375 F HN 0.264 nan 8.300 nan 0.000 0.547 376 S N 2.026 117.653 115.700 -0.120 0.000 2.548 376 S HA 0.679 5.149 4.470 -0.000 0.000 0.286 376 S C -0.691 173.954 174.600 0.076 0.000 1.098 376 S CA -0.733 57.592 58.200 0.208 0.000 0.930 376 S CB 1.935 65.282 63.200 0.245 0.000 1.070 376 S HN 0.766 nan 8.310 nan 0.000 0.480 377 T N -0.672 114.058 114.554 0.293 0.000 2.887 377 T HA 0.459 4.808 4.350 -0.000 0.000 0.292 377 T C 0.626 175.450 174.700 0.207 0.000 1.087 377 T CA -0.817 61.413 62.100 0.217 0.000 1.009 377 T CB 0.456 69.503 68.868 0.299 0.000 1.203 377 T HN 0.657 nan 8.240 nan 0.000 0.518 378 Y N 0.462 120.860 120.300 0.163 0.000 2.574 378 Y HA 0.085 4.635 4.550 -0.000 0.000 0.294 378 Y C 1.251 177.210 175.900 0.097 0.000 1.142 378 Y CA 1.144 59.309 58.100 0.110 0.000 1.314 378 Y CB -0.581 37.937 38.460 0.095 0.000 0.991 378 Y HN 0.647 nan 8.280 nan 0.000 0.555 379 D N -0.205 120.075 120.400 -0.202 0.000 2.431 379 D HA 0.154 4.794 4.640 -0.000 0.000 0.213 379 D C -0.133 176.136 176.300 -0.053 0.000 1.130 379 D CA -0.186 53.733 54.000 -0.135 0.000 0.834 379 D CB 0.051 40.688 40.800 -0.272 0.000 0.985 379 D HN 0.238 nan 8.370 nan 0.000 0.504 380 R N 0.987 121.496 120.500 0.014 0.000 2.631 380 R HA 0.230 4.570 4.340 -0.000 0.000 0.289 380 R C -2.020 174.303 176.300 0.037 0.000 1.303 380 R CA -0.434 55.637 56.100 -0.048 0.000 0.989 380 R CB 0.644 30.851 30.300 -0.156 0.000 1.208 380 R HN -0.174 nan 8.270 nan 0.000 0.461 381 D N 2.045 122.447 120.400 0.002 0.000 2.365 381 D HA 0.237 4.877 4.640 -0.000 0.000 0.237 381 D C -0.459 175.872 176.300 0.051 0.000 1.190 381 D CA 0.022 54.054 54.000 0.052 0.000 0.867 381 D CB 0.794 41.609 40.800 0.025 0.000 1.050 381 D HN 0.420 nan 8.370 nan 0.000 0.491 382 N N 3.041 121.824 118.700 0.139 0.000 2.305 382 N HA 0.083 4.823 4.740 -0.000 0.000 0.248 382 N C -0.720 174.971 175.510 0.303 0.000 1.290 382 N CA -0.366 52.788 53.050 0.174 0.000 0.873 382 N CB 0.428 39.034 38.487 0.198 0.000 1.261 382 N HN 0.553 nan 8.380 nan 0.000 0.504 383 D N -1.193 119.365 120.400 0.264 0.000 2.447 383 D HA 0.236 4.875 4.640 -0.000 0.000 0.265 383 D C 1.295 177.758 176.300 0.272 0.000 1.250 383 D CA -0.476 53.702 54.000 0.296 0.000 1.046 383 D CB 0.292 41.274 40.800 0.304 0.000 1.095 383 D HN -0.043 nan 8.370 nan 0.000 0.555 384 G N -1.460 107.487 108.800 0.245 0.000 3.518 384 G HA2 0.076 4.036 3.960 -0.000 0.000 0.273 384 G HA3 0.076 4.036 3.960 -0.000 0.000 0.273 384 G C -0.960 174.086 174.900 0.243 0.000 1.199 384 G CA -0.621 44.598 45.100 0.198 0.000 0.899 384 G HN 0.349 nan 8.290 nan 0.000 0.533 385 W N 1.674 123.007 121.300 0.055 0.000 2.278 385 W HA 0.561 5.221 4.660 -0.000 0.000 0.317 385 W C -0.669 175.865 176.519 0.025 0.000 1.030 385 W CA -2.102 55.261 57.345 0.029 0.000 1.334 385 W CB 0.461 29.930 29.460 0.014 0.000 1.215 385 W HN -0.160 nan 8.180 nan 0.000 0.405 386 L N 7.812 129.196 121.223 0.269 0.000 2.312 386 L HA 0.326 4.666 4.340 -0.000 0.000 0.287 386 L C 0.825 177.671 176.870 -0.040 0.000 1.091 386 L CA 0.015 54.904 54.840 0.083 0.000 0.846 386 L CB -0.262 41.853 42.059 0.092 0.000 1.219 386 L HN 0.372 nan 8.230 nan 0.000 0.439 387 T N -2.037 112.409 114.554 -0.181 0.000 2.838 387 T HA 0.440 4.790 4.350 -0.000 0.000 0.292 387 T C 0.537 175.128 174.700 -0.181 0.000 1.113 387 T CA -0.107 61.837 62.100 -0.260 0.000 1.008 387 T CB 1.938 70.461 68.868 -0.575 0.000 1.259 387 T HN 0.362 nan 8.240 nan 0.000 0.520 388 S N -1.522 114.082 115.700 -0.160 0.000 2.559 388 S HA 0.223 4.693 4.470 -0.000 0.000 0.226 388 S C 0.124 174.650 174.600 -0.124 0.000 1.030 388 S CA -0.206 57.927 58.200 -0.113 0.000 0.956 388 S CB -0.088 63.068 63.200 -0.074 0.000 0.900 388 S HN 0.773 nan 8.310 nan 0.000 0.510 389 D N 4.208 124.507 120.400 -0.168 0.000 2.352 389 D HA 0.252 4.892 4.640 -0.000 0.000 0.245 389 D C -1.302 174.889 176.300 -0.182 0.000 1.224 389 D CA -2.019 51.887 54.000 -0.156 0.000 0.879 389 D CB 1.630 42.330 40.800 -0.166 0.000 1.057 389 D HN 0.069 nan 8.370 nan 0.000 0.491 390 P HA -0.168 nan 4.420 nan 0.000 0.218 390 P C 1.034 178.263 177.300 -0.118 0.000 1.146 390 P CA 0.843 63.880 63.100 -0.106 0.000 0.813 390 P CB 0.402 32.066 31.700 -0.059 0.000 0.778 391 R N 0.210 120.637 120.500 -0.122 0.000 2.189 391 R HA 0.031 4.371 4.340 -0.000 0.000 0.218 391 R C 1.129 177.313 176.300 -0.195 0.000 1.074 391 R CA 0.648 56.677 56.100 -0.119 0.000 0.991 391 R CB -0.231 30.028 30.300 -0.068 0.000 0.883 391 R HN 0.270 nan 8.270 nan 0.000 0.457 392 K N 2.281 122.476 120.400 -0.343 0.000 2.278 392 K HA 0.077 4.396 4.320 -0.000 0.000 0.237 392 K C -0.491 175.640 176.600 -0.782 0.000 1.229 392 K CA 0.275 56.129 56.287 -0.721 0.000 1.155 392 K CB 0.305 32.138 32.500 -1.112 0.000 1.590 392 K HN 0.144 nan 8.250 nan 0.000 0.290 393 Q N 0.361 120.029 119.800 -0.219 0.000 2.304 393 Q HA 0.165 4.505 4.340 -0.000 0.000 0.270 393 Q C 0.416 176.512 176.000 0.160 0.000 1.035 393 Q CA -0.665 55.150 55.803 0.020 0.000 0.781 393 Q CB 1.764 30.492 28.738 -0.017 0.000 1.261 393 Q HN 0.385 nan 8.270 nan 0.000 0.444 394 c N 0.725 119.462 118.600 0.229 0.000 2.376 394 c HA -0.217 4.353 4.570 -0.000 0.000 0.275 394 c C 2.761 176.536 174.090 -0.525 0.000 1.200 394 c CA 1.892 58.116 56.329 -0.174 0.000 1.756 394 c CB -0.582 41.728 42.510 -0.333 0.000 2.050 394 c HN 0.990 nan 8.230 nan 0.000 0.460 395 S N -0.251 115.236 115.700 -0.356 0.000 2.399 395 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 395 S C 1.869 176.491 174.600 0.037 0.000 1.022 395 S CA 1.469 59.613 58.200 -0.093 0.000 0.983 395 S CB -0.218 63.100 63.200 0.196 0.000 0.803 395 S HN 0.674 nan 8.310 nan 0.000 0.480 396 K N 0.307 120.714 120.400 0.011 0.000 2.076 396 K HA 0.011 4.331 4.320 -0.000 0.000 0.204 396 K C 2.243 178.755 176.600 -0.145 0.000 1.051 396 K CA 1.388 57.655 56.287 -0.033 0.000 0.949 396 K CB -0.095 32.355 32.500 -0.083 0.000 0.726 396 K HN 0.492 nan 8.250 nan 0.000 0.443 397 E N 0.732 120.846 120.200 -0.144 0.000 2.051 397 E HA -0.113 4.237 4.350 -0.000 0.000 0.189 397 E C 1.088 177.751 176.600 0.104 0.000 0.979 397 E CA 0.856 57.210 56.400 -0.076 0.000 0.803 397 E CB 0.096 29.816 29.700 0.032 0.000 0.761 397 E HN 0.214 nan 8.360 nan 0.000 0.451 398 D N -0.953 119.461 120.400 0.022 0.000 2.349 398 D HA 0.049 4.689 4.640 -0.000 0.000 0.224 398 D C 1.173 177.565 176.300 0.155 0.000 1.029 398 D CA 0.851 54.910 54.000 0.098 0.000 0.879 398 D CB 0.830 41.673 40.800 0.073 0.000 0.906 398 D HN 0.356 nan 8.370 nan 0.000 0.528 399 G N -0.434 108.457 108.800 0.152 0.000 2.234 399 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.235 399 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.235 399 G C 0.710 175.745 174.900 0.226 0.000 0.997 399 G CA 0.086 45.291 45.100 0.175 0.000 0.623 399 G HN 0.733 nan 8.290 nan 0.000 0.514 400 G N -1.028 107.948 108.800 0.293 0.000 2.782 400 G HA2 0.725 4.685 3.960 -0.000 0.000 0.304 400 G HA3 0.725 4.685 3.960 -0.000 0.000 0.304 400 G C -0.018 174.975 174.900 0.155 0.000 1.315 400 G CA 0.164 45.439 45.100 0.291 0.000 0.791 400 G HN 1.391 nan 8.290 nan 0.000 0.519 401 G N -0.822 107.813 108.800 -0.275 0.000 2.339 401 G HA2 0.525 4.485 3.960 -0.000 0.000 0.287 401 G HA3 0.525 4.485 3.960 -0.000 0.000 0.287 401 G C -0.828 173.394 174.900 -1.130 0.000 1.163 401 G CA -0.308 44.204 45.100 -0.980 0.000 0.872 401 G HN 0.594 nan 8.290 nan 0.000 0.464 402 W N 2.918 123.098 121.300 -1.866 0.000 2.989 402 W HA 0.272 4.932 4.660 -0.000 0.000 0.344 402 W C -1.191 174.463 176.519 -1.441 0.000 1.233 402 W CA -1.254 55.038 57.345 -1.755 0.000 1.187 402 W CB 1.161 29.691 29.460 -1.550 0.000 1.443 402 W HN 0.447 nan 8.180 nan 0.000 0.573 403 W N 4.209 124.629 121.300 -1.465 0.000 1.564 403 W HA 0.109 4.769 4.660 -0.000 0.000 0.448 403 W C -0.479 175.909 176.519 -0.218 0.000 0.601 403 W CA -0.215 56.703 57.345 -0.712 0.000 2.326 403 W CB -1.128 27.919 29.460 -0.687 0.000 1.355 403 W HN 0.072 nan 8.180 nan 0.000 0.382 404 Y N 1.440 121.843 120.300 0.171 0.000 2.550 404 Y HA -0.128 4.422 4.550 -0.000 0.000 0.343 404 Y C 1.432 177.459 175.900 0.212 0.000 1.245 404 Y CA 1.144 59.437 58.100 0.321 0.000 1.462 404 Y CB 0.374 38.973 38.460 0.232 0.000 1.340 404 Y HN 0.137 nan 8.280 nan 0.000 0.604 405 N N 1.067 119.966 118.700 0.332 0.000 3.039 405 N HA 0.173 4.913 4.740 -0.000 0.000 0.188 405 N C -0.434 175.125 175.510 0.081 0.000 1.310 405 N CA 0.199 53.328 53.050 0.132 0.000 1.111 405 N CB 0.582 39.047 38.487 -0.035 0.000 1.311 405 N HN 0.648 nan 8.380 nan 0.000 0.490 406 R N 0.235 120.700 120.500 -0.058 0.000 2.568 406 R HA 0.342 4.682 4.340 -0.000 0.000 0.232 406 R C -0.748 175.344 176.300 -0.346 0.000 1.412 406 R CA -0.165 55.783 56.100 -0.254 0.000 1.492 406 R CB -0.608 29.551 30.300 -0.236 0.000 1.441 406 R HN 0.395 nan 8.270 nan 0.000 0.768 407 c N -0.309 118.121 118.600 -0.283 0.000 2.426 407 c HA 0.372 4.942 4.570 -0.000 0.000 0.436 407 c C 0.248 174.460 174.090 0.203 0.000 1.380 407 c CA 0.135 56.419 56.329 -0.076 0.000 2.446 407 c CB 0.412 42.844 42.510 -0.131 0.000 2.794 407 c HN 0.751 nan 8.230 nan 0.000 0.559 408 H N -2.115 117.001 119.070 0.078 0.000 3.003 408 H HA 0.530 5.085 4.556 -0.000 0.000 0.327 408 H C -0.286 175.082 175.328 0.065 0.000 1.353 408 H CA 0.231 56.401 56.048 0.204 0.000 1.142 408 H CB 1.248 31.316 29.762 0.510 0.000 1.864 408 H HN -0.037 nan 8.280 nan 0.000 0.529 409 A N 1.048 124.092 122.820 0.374 0.000 2.070 409 A HA 0.647 4.967 4.320 -0.000 0.000 0.202 409 A C 0.660 178.320 177.584 0.125 0.000 1.277 409 A CA 0.664 52.760 52.037 0.097 0.000 0.872 409 A CB 0.174 19.140 19.000 -0.057 0.000 0.933 409 A HN 0.951 nan 8.150 nan 0.000 0.475 410 A N 0.003 122.944 122.820 0.202 0.000 2.371 410 A HA 0.658 4.978 4.320 -0.000 0.000 0.311 410 A C -0.828 176.431 177.584 -0.542 0.000 1.068 410 A CA -0.510 51.348 52.037 -0.298 0.000 0.744 410 A CB 0.716 19.273 19.000 -0.739 0.000 1.239 410 A HN 0.121 nan 8.150 nan 0.000 0.435 411 N N 2.262 120.548 118.700 -0.690 0.000 2.703 411 N HA 0.356 5.096 4.740 -0.000 0.000 0.283 411 N C -2.447 172.624 175.510 -0.731 0.000 1.851 411 N CA -1.691 50.768 53.050 -0.985 0.000 0.826 411 N CB 1.125 39.020 38.487 -0.987 0.000 1.239 411 N HN 0.203 nan 8.380 nan 0.000 0.495 412 P HA -0.036 nan 4.420 nan 0.000 0.219 412 P C 0.145 177.177 177.300 -0.448 0.000 1.146 412 P CA 1.070 63.859 63.100 -0.517 0.000 0.808 412 P CB 0.271 31.686 31.700 -0.475 0.000 0.779 413 N N -0.842 117.530 118.700 -0.547 0.000 2.295 413 N HA 0.121 4.861 4.740 -0.000 0.000 0.221 413 N C 0.965 176.393 175.510 -0.137 0.000 1.129 413 N CA 0.140 53.033 53.050 -0.262 0.000 0.836 413 N CB -0.150 38.346 38.487 0.015 0.000 1.040 413 N HN 0.068 nan 8.380 nan 0.000 0.494 414 G N 0.046 108.727 108.800 -0.199 0.000 2.611 414 G HA2 0.156 4.116 3.960 -0.000 0.000 0.273 414 G HA3 0.156 4.116 3.960 -0.000 0.000 0.273 414 G C 0.275 175.173 174.900 -0.003 0.000 1.305 414 G CA -0.522 44.538 45.100 -0.068 0.000 1.010 414 G HN 0.109 nan 8.290 nan 0.000 0.509 415 R N -0.840 119.676 120.500 0.026 0.000 2.491 415 R HA 0.038 4.377 4.340 -0.000 0.000 0.283 415 R C -1.075 175.212 176.300 -0.022 0.000 1.072 415 R CA -0.321 55.770 56.100 -0.016 0.000 1.048 415 R CB 0.811 31.027 30.300 -0.140 0.000 0.983 415 R HN 0.515 nan 8.270 nan 0.000 0.450 416 Y N 3.489 123.726 120.300 -0.104 0.000 2.616 416 Y HA 0.070 4.620 4.550 -0.000 0.000 0.350 416 Y C -0.630 175.249 175.900 -0.036 0.000 1.119 416 Y CA -0.249 57.840 58.100 -0.019 0.000 1.467 416 Y CB -0.211 38.282 38.460 0.055 0.000 1.287 416 Y HN 0.381 nan 8.280 nan 0.000 0.504 417 Y N 4.284 124.430 120.300 -0.257 0.000 2.436 417 Y HA -0.028 4.522 4.550 -0.000 0.000 0.336 417 Y C 0.391 176.108 175.900 -0.304 0.000 1.049 417 Y CA -0.379 57.580 58.100 -0.235 0.000 1.294 417 Y CB 0.299 38.531 38.460 -0.381 0.000 1.179 417 Y HN 0.565 nan 8.280 nan 0.000 0.520 418 W N 4.121 125.338 121.300 -0.138 0.000 2.216 418 W HA 0.330 4.989 4.660 -0.000 0.000 0.326 418 W C 0.790 176.866 176.519 -0.738 0.000 1.319 418 W CA 1.165 58.327 57.345 -0.305 0.000 1.213 418 W CB 0.928 30.337 29.460 -0.084 0.000 1.171 418 W HN 0.834 nan 8.180 nan 0.000 0.557 419 G N 2.521 110.013 108.800 -2.180 0.000 2.284 419 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.230 419 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.230 419 G C 0.958 174.737 174.900 -1.867 0.000 1.021 419 G CA 0.802 44.858 45.100 -1.741 0.000 0.619 419 G HN 1.819 nan 8.290 nan 0.000 0.510 420 G N -0.904 106.963 108.800 -1.556 0.000 2.659 420 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.212 420 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.212 420 G C 0.321 174.704 174.900 -0.862 0.000 1.226 420 G CA 0.861 45.207 45.100 -1.256 0.000 0.739 420 G HN 1.305 nan 8.290 nan 0.000 0.528 421 Q N 1.099 120.587 119.800 -0.520 0.000 2.304 421 Q HA 0.573 4.913 4.340 -0.000 0.000 0.260 421 Q C -0.240 175.734 176.000 -0.042 0.000 0.965 421 Q CA 0.206 55.909 55.803 -0.166 0.000 0.898 421 Q CB 1.253 29.936 28.738 -0.091 0.000 1.196 421 Q HN 0.954 nan 8.270 nan 0.000 0.402 422 Y N -2.017 118.154 120.300 -0.216 0.000 2.670 422 Y HA 0.710 5.260 4.550 -0.000 0.000 0.334 422 Y C -0.807 175.013 175.900 -0.133 0.000 1.185 422 Y CA -1.263 56.672 58.100 -0.274 0.000 1.053 422 Y CB 0.966 38.962 38.460 -0.773 0.000 1.298 422 Y HN 0.523 nan 8.280 nan 0.000 0.459 423 T N -1.841 112.561 114.554 -0.253 0.000 2.901 423 T HA 0.261 4.611 4.350 -0.000 0.000 0.293 423 T C 0.529 174.930 174.700 -0.498 0.000 1.084 423 T CA -0.445 61.316 62.100 -0.565 0.000 1.008 423 T CB 1.175 69.706 68.868 -0.562 0.000 1.170 423 T HN 1.226 nan 8.240 nan 0.000 0.509 424 W N 1.871 122.701 121.300 -0.784 0.000 2.342 424 W HA -0.129 4.531 4.660 -0.000 0.000 0.297 424 W C 0.594 177.076 176.519 -0.062 0.000 1.213 424 W CA 1.837 58.979 57.345 -0.339 0.000 1.251 424 W CB -1.090 28.130 29.460 -0.399 0.000 1.136 424 W HN 0.795 nan 8.180 nan 0.000 0.526 425 D N 0.259 119.804 120.400 -1.424 0.000 2.349 425 D HA -0.080 4.560 4.640 -0.000 0.000 0.224 425 D C 1.869 177.895 176.300 -0.455 0.000 1.029 425 D CA 0.523 53.811 54.000 -1.187 0.000 0.879 425 D CB -0.592 39.203 40.800 -1.676 0.000 0.906 425 D HN 0.287 nan 8.370 nan 0.000 0.528 426 M N 0.253 119.706 119.600 -0.245 0.000 2.534 426 M HA 0.191 4.671 4.480 -0.000 0.000 0.263 426 M C 0.970 177.385 176.300 0.192 0.000 1.152 426 M CA 0.015 55.318 55.300 0.004 0.000 1.145 426 M CB 0.572 33.231 32.600 0.099 0.000 1.333 426 M HN -0.051 nan 8.290 nan 0.000 0.477 427 A N 1.174 124.158 122.820 0.272 0.000 2.409 427 A HA 0.099 4.419 4.320 -0.000 0.000 0.262 427 A C 1.154 178.861 177.584 0.204 0.000 1.113 427 A CA -0.135 52.130 52.037 0.379 0.000 0.790 427 A CB 0.347 19.666 19.000 0.531 0.000 1.046 427 A HN 0.401 nan 8.150 nan 0.000 0.496 428 K N 1.035 121.507 120.400 0.120 0.000 2.032 428 K HA -0.238 4.082 4.320 -0.000 0.000 0.218 428 K C 0.703 177.193 176.600 -0.184 0.000 1.054 428 K CA 2.281 58.515 56.287 -0.088 0.000 0.941 428 K CB -0.231 32.160 32.500 -0.182 0.000 0.720 428 K HN 0.893 nan 8.250 nan 0.000 0.449 429 H N -1.743 117.429 119.070 0.171 0.000 2.520 429 H HA 0.157 4.713 4.556 -0.000 0.000 0.284 429 H C 0.858 176.326 175.328 0.232 0.000 1.037 429 H CA 0.683 56.835 56.048 0.173 0.000 1.168 429 H CB 0.993 30.845 29.762 0.150 0.000 1.497 429 H HN 0.642 nan 8.280 nan 0.000 0.547 430 G N 2.104 111.120 108.800 0.360 0.000 2.143 430 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.248 430 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.248 430 G C 0.633 175.837 174.900 0.506 0.000 0.991 430 G CA 0.752 46.121 45.100 0.449 0.000 0.689 430 G HN 0.576 nan 8.290 nan 0.000 0.522 431 T N -2.111 112.727 114.554 0.474 0.000 2.927 431 T HA 0.579 4.928 4.350 -0.000 0.000 0.286 431 T C -0.159 174.755 174.700 0.356 0.000 1.040 431 T CA 0.003 62.344 62.100 0.402 0.000 1.010 431 T CB 1.913 70.931 68.868 0.249 0.000 1.177 431 T HN 0.328 nan 8.240 nan 0.000 0.546 432 D N 1.189 121.575 120.400 -0.024 0.000 2.508 432 D HA 0.112 4.752 4.640 -0.000 0.000 0.224 432 D C -0.113 176.303 176.300 0.194 0.000 1.171 432 D CA -0.475 53.378 54.000 -0.245 0.000 1.006 432 D CB 0.087 40.404 40.800 -0.805 0.000 1.073 432 D HN 0.706 nan 8.370 nan 0.000 0.513 433 D N 0.562 121.154 120.400 0.320 0.000 2.427 433 D HA 0.165 4.805 4.640 -0.000 0.000 0.224 433 D C 0.839 177.241 176.300 0.170 0.000 1.157 433 D CA -0.664 53.485 54.000 0.249 0.000 0.828 433 D CB 0.064 41.032 40.800 0.281 0.000 0.974 433 D HN 0.309 nan 8.370 nan 0.000 0.498 434 G N -0.488 108.354 108.800 0.070 0.000 2.557 434 G HA2 0.393 4.353 3.960 -0.000 0.000 0.302 434 G HA3 0.393 4.353 3.960 -0.000 0.000 0.302 434 G C -0.257 174.622 174.900 -0.036 0.000 1.311 434 G CA -0.786 44.283 45.100 -0.052 0.000 1.030 434 G HN 0.070 nan 8.290 nan 0.000 0.509 435 V N 1.157 121.052 119.914 -0.031 0.000 2.242 435 V HA 0.150 4.270 4.120 -0.000 0.000 0.242 435 V C 0.214 176.340 176.094 0.053 0.000 1.240 435 V CA -0.106 62.175 62.300 -0.033 0.000 1.211 435 V CB -0.419 31.402 31.823 -0.003 0.000 1.338 435 V HN 0.324 nan 8.190 nan 0.000 0.499 436 V N 3.228 123.160 119.914 0.030 0.000 2.713 436 V HA 0.492 4.612 4.120 -0.000 0.000 0.307 436 V C -0.213 176.023 176.094 0.237 0.000 1.052 436 V CA -0.691 61.699 62.300 0.149 0.000 0.967 436 V CB 2.448 34.353 31.823 0.136 0.000 1.019 436 V HN 0.884 nan 8.190 nan 0.000 0.459 437 W N 4.841 126.219 121.300 0.129 0.000 1.982 437 W HA 0.300 4.960 4.660 -0.000 0.000 0.299 437 W C 0.452 177.077 176.519 0.177 0.000 1.011 437 W CA -0.659 56.780 57.345 0.156 0.000 1.324 437 W CB 1.340 30.914 29.460 0.189 0.000 1.372 437 W HN 0.651 nan 8.180 nan 0.000 0.323 438 M N 1.170 120.827 119.600 0.094 0.000 2.116 438 M HA -0.337 4.142 4.480 -0.000 0.000 0.255 438 M C 1.525 177.903 176.300 0.130 0.000 1.075 438 M CA 2.154 57.494 55.300 0.066 0.000 1.087 438 M CB -0.461 32.120 32.600 -0.032 0.000 1.340 438 M HN 0.246 nan 8.290 nan 0.000 0.402 439 N N -1.494 117.285 118.700 0.131 0.000 2.635 439 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 439 N C 1.142 176.907 175.510 0.425 0.000 1.155 439 N CA 0.951 54.142 53.050 0.234 0.000 0.927 439 N CB 0.022 38.634 38.487 0.209 0.000 0.976 439 N HN 0.536 nan 8.380 nan 0.000 0.448 440 W N 0.392 121.848 121.300 0.260 0.000 3.520 440 W HA 0.254 4.914 4.660 -0.000 0.000 0.223 440 W C 0.771 177.330 176.519 0.066 0.000 1.110 440 W CA 0.350 57.792 57.345 0.162 0.000 1.552 440 W CB 0.562 30.120 29.460 0.164 0.000 0.775 440 W HN -0.332 nan 8.180 nan 0.000 0.794 441 K N 0.580 120.998 120.400 0.031 0.000 2.520 441 K HA 0.408 4.728 4.320 -0.000 0.000 0.206 441 K C 0.534 177.114 176.600 -0.034 0.000 1.122 441 K CA 0.659 56.808 56.287 -0.231 0.000 1.045 441 K CB 0.827 33.075 32.500 -0.421 0.000 0.932 441 K HN 0.155 nan 8.250 nan 0.000 0.571 442 G N 1.107 109.929 108.800 0.038 0.000 2.782 442 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.228 442 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.228 442 G C 0.563 175.445 174.900 -0.030 0.000 1.372 442 G CA -0.032 45.076 45.100 0.014 0.000 0.862 442 G HN 0.023 nan 8.290 nan 0.000 0.547 443 S N -0.734 114.842 115.700 -0.207 0.000 2.461 443 S HA 0.040 4.510 4.470 -0.000 0.000 0.228 443 S C 0.879 174.976 174.600 -0.839 0.000 1.005 443 S CA 1.825 59.702 58.200 -0.538 0.000 0.942 443 S CB -0.096 62.585 63.200 -0.866 0.000 0.776 443 S HN 0.486 nan 8.310 nan 0.000 0.514 444 W N 0.914 122.143 121.300 -0.119 0.000 2.637 444 W HA 0.506 5.166 4.660 -0.000 0.000 0.420 444 W C -0.421 176.022 176.519 -0.127 0.000 0.766 444 W CA -0.739 56.312 57.345 -0.491 0.000 2.499 444 W CB -0.025 29.124 29.460 -0.519 0.000 1.395 444 W HN 0.085 nan 8.180 nan 0.000 0.802 445 Y N 0.836 121.259 120.300 0.206 0.000 2.332 445 Y HA 0.453 5.003 4.550 -0.000 0.000 0.325 445 Y C -0.467 175.582 175.900 0.249 0.000 1.054 445 Y CA -1.210 57.023 58.100 0.221 0.000 1.119 445 Y CB 1.539 40.036 38.460 0.061 0.000 1.168 445 Y HN -0.219 nan 8.280 nan 0.000 0.439 446 S N 7.297 122.945 115.700 -0.086 0.000 2.438 446 S HA 0.492 4.962 4.470 -0.000 0.000 0.293 446 S C -0.111 174.513 174.600 0.040 0.000 1.141 446 S CA -0.829 57.344 58.200 -0.044 0.000 1.080 446 S CB 0.043 63.130 63.200 -0.188 0.000 0.978 446 S HN 0.636 nan 8.310 nan 0.000 0.479 447 M N 3.684 123.391 119.600 0.177 0.000 2.245 447 M HA 0.113 4.593 4.480 -0.000 0.000 0.312 447 M C 1.520 177.771 176.300 -0.082 0.000 1.070 447 M CA 0.485 55.895 55.300 0.182 0.000 1.162 447 M CB -0.218 32.478 32.600 0.160 0.000 1.448 447 M HN 0.813 nan 8.290 nan 0.000 0.446 448 R N 0.792 121.045 120.500 -0.412 0.000 2.112 448 R HA 0.105 4.445 4.340 -0.000 0.000 0.216 448 R C -0.075 176.045 176.300 -0.300 0.000 1.080 448 R CA 1.005 56.550 56.100 -0.926 0.000 0.996 448 R CB 0.645 29.979 30.300 -1.610 0.000 0.902 448 R HN 0.573 nan 8.270 nan 0.000 0.449 449 K N 0.283 120.570 120.400 -0.187 0.000 2.422 449 K HA 0.369 4.689 4.320 -0.000 0.000 0.251 449 K C -1.590 174.969 176.600 -0.069 0.000 0.933 449 K CA -0.938 55.288 56.287 -0.103 0.000 0.798 449 K CB 2.306 34.724 32.500 -0.138 0.000 1.238 449 K HN -0.085 nan 8.250 nan 0.000 0.428 450 M N 1.293 120.852 119.600 -0.069 0.000 2.365 450 M HA 0.343 4.823 4.480 -0.000 0.000 0.288 450 M C -1.940 174.304 176.300 -0.093 0.000 1.152 450 M CA -0.056 55.195 55.300 -0.082 0.000 0.948 450 M CB 2.199 34.770 32.600 -0.049 0.000 1.729 450 M HN 0.648 nan 8.290 nan 0.000 0.487 451 S N 4.059 119.696 115.700 -0.106 0.000 2.588 451 S HA 0.898 5.368 4.470 -0.000 0.000 0.269 451 S C -1.309 173.244 174.600 -0.079 0.000 1.157 451 S CA -1.023 57.121 58.200 -0.093 0.000 0.824 451 S CB 1.691 64.820 63.200 -0.119 0.000 1.126 451 S HN 0.829 nan 8.310 nan 0.000 0.464 452 M N 2.163 121.734 119.600 -0.049 0.000 2.204 452 M HA 0.489 4.968 4.480 -0.000 0.000 0.293 452 M C -1.031 175.251 176.300 -0.030 0.000 0.994 452 M CA -0.421 54.863 55.300 -0.027 0.000 0.925 452 M CB 2.342 34.993 32.600 0.084 0.000 1.577 452 M HN 0.863 nan 8.290 nan 0.000 0.439 453 K N 3.943 124.320 120.400 -0.038 0.000 2.443 453 K HA 0.930 5.249 4.320 -0.000 0.000 0.251 453 K C -1.142 175.625 176.600 0.279 0.000 0.972 453 K CA -0.932 55.417 56.287 0.103 0.000 0.833 453 K CB 2.748 35.304 32.500 0.094 0.000 1.317 453 K HN 0.794 nan 8.250 nan 0.000 0.441 454 I N -2.436 118.397 120.570 0.439 0.000 3.145 454 I HA 0.702 4.872 4.170 -0.000 0.000 0.313 454 I C -1.179 175.134 176.117 0.327 0.000 1.122 454 I CA -1.203 60.373 61.300 0.460 0.000 0.987 454 I CB 2.639 40.824 38.000 0.309 0.000 1.236 454 I HN 0.826 nan 8.210 nan 0.000 0.453 455 R N 2.512 123.061 120.500 0.080 0.000 2.664 455 R HA 0.458 4.798 4.340 -0.000 0.000 0.260 455 R C -3.119 173.055 176.300 -0.210 0.000 1.062 455 R CA -1.298 54.663 56.100 -0.231 0.000 0.902 455 R CB 2.525 32.346 30.300 -0.799 0.000 1.258 455 R HN 0.413 nan 8.270 nan 0.000 0.465 456 P HA -0.002 nan 4.420 nan 0.000 0.264 456 P C -1.099 175.877 177.300 -0.540 0.000 1.193 456 P CA 0.147 62.969 63.100 -0.463 0.000 0.763 456 P CB 0.144 31.408 31.700 -0.727 0.000 0.810 457 F N 5.299 124.985 119.950 -0.440 0.000 2.406 457 F HA 0.361 4.888 4.527 -0.000 0.000 0.358 457 F C -0.734 174.925 175.800 -0.234 0.000 1.161 457 F CA -0.886 56.955 58.000 -0.264 0.000 1.185 457 F CB -0.585 38.371 39.000 -0.073 0.000 1.421 457 F HN 0.113 nan 8.300 nan 0.000 0.576 458 F N 6.566 126.207 119.950 -0.515 0.000 2.423 458 F HA 0.370 4.896 4.527 -0.000 0.000 0.356 458 F C -1.265 174.066 175.800 -0.781 0.000 1.170 458 F CA -2.588 55.124 58.000 -0.481 0.000 1.163 458 F CB -0.964 37.866 39.000 -0.283 0.000 1.318 458 F HN 0.401 nan 8.300 nan 0.000 0.569 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.755 63.100 -0.575 0.000 0.800 459 P CB 0.000 31.619 31.700 -0.135 0.000 0.726