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 1fzf_1_E DATA FIRST_RESID 164 DATA SEQUENCE NLRVLRSILE NLRSKIQKLE SDVSAQMEYC RTPCTVScNI PVVSGKEcEE DATA SEQUENCE IIRKGGETSE MYLIQPDSSV KPYRVYcDMN TENGGWTVIQ NRQDGSVDFG DATA SEQUENCE RKWDPYKQGF GNVATNTDGK NYcGLPGEYW LGNDKISQLT RMGPTELLIE DATA SEQUENCE MEDWKGDKVK AHYGGFTVQN EANKYQISVN KYRGTAGNAL MDGASQLMGE DATA SEQUENCE NRTMTIHNGM FFSTYDRDND GWLTSDPRKQ cSKEDGGGWW YNRcHAANPN DATA SEQUENCE GRYYWGGQYT WDMAKHGTDD GVVWMNWKGS WYSMRKMSMK IRPFFP 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 164 N HA 0.000 nan 4.740 nan 0.000 0.220 164 N C 0.000 175.508 175.510 -0.003 0.000 1.280 164 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 164 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 165 L N 2.561 123.782 121.223 -0.003 0.000 2.821 165 L HA 0.270 4.610 4.340 -0.000 0.000 0.239 165 L C 0.934 177.802 176.870 -0.003 0.000 1.391 165 L CA 0.217 55.055 54.840 -0.003 0.000 1.231 165 L CB -0.382 41.675 42.059 -0.003 0.000 1.598 165 L HN 0.322 nan 8.230 nan 0.000 0.428 166 R N -0.109 120.389 120.500 -0.003 0.000 2.702 166 R HA 0.085 4.425 4.340 -0.000 0.000 0.314 166 R C 1.231 177.529 176.300 -0.004 0.000 1.152 166 R CA -0.142 55.956 56.100 -0.003 0.000 1.097 166 R CB 0.585 30.883 30.300 -0.003 0.000 1.343 166 R HN 0.280 nan 8.270 nan 0.000 0.575 167 V N 1.427 121.338 119.914 -0.004 0.000 3.444 167 V HA -0.084 4.036 4.120 -0.000 0.000 0.271 167 V C 1.317 177.408 176.094 -0.006 0.000 1.188 167 V CA 0.708 63.005 62.300 -0.005 0.000 1.168 167 V CB -0.114 31.706 31.823 -0.005 0.000 0.810 167 V HN 0.402 nan 8.190 nan 0.000 0.500 168 L N -0.117 121.103 121.223 -0.005 0.000 2.265 168 L HA -0.060 4.280 4.340 -0.000 0.000 0.215 168 L C 2.459 179.325 176.870 -0.006 0.000 1.117 168 L CA 1.481 56.317 54.840 -0.006 0.000 0.782 168 L CB -1.673 40.383 42.059 -0.005 0.000 0.914 168 L HN 0.412 nan 8.230 nan 0.000 0.441 169 R N -0.381 120.116 120.500 -0.006 0.000 2.083 169 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 169 R C 2.495 178.791 176.300 -0.007 0.000 1.137 169 R CA 1.645 57.742 56.100 -0.006 0.000 0.951 169 R CB -0.592 29.704 30.300 -0.005 0.000 0.851 169 R HN 0.260 nan 8.270 nan 0.000 0.434 170 S N 0.374 116.070 115.700 -0.007 0.000 2.420 170 S HA -0.127 4.343 4.470 -0.000 0.000 0.237 170 S C 1.840 176.435 174.600 -0.009 0.000 1.023 170 S CA 0.981 59.177 58.200 -0.008 0.000 0.991 170 S CB -0.104 63.091 63.200 -0.007 0.000 0.792 170 S HN 0.150 nan 8.310 nan 0.000 0.488 171 I N 1.431 121.995 120.570 -0.009 0.000 2.188 171 I HA -0.045 4.125 4.170 -0.000 0.000 0.237 171 I C 2.307 178.417 176.117 -0.011 0.000 1.073 171 I CA 1.050 62.343 61.300 -0.011 0.000 1.359 171 I CB -1.681 36.313 38.000 -0.011 0.000 1.083 171 I HN 0.329 nan 8.210 nan 0.000 0.412 172 L N 0.536 121.753 121.223 -0.010 0.000 2.127 172 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 172 L C 2.552 179.416 176.870 -0.010 0.000 1.089 172 L CA 1.090 55.924 54.840 -0.010 0.000 0.757 172 L CB -0.757 41.297 42.059 -0.008 0.000 0.899 172 L HN 0.258 nan 8.230 nan 0.000 0.434 173 E N 0.464 120.659 120.200 -0.009 0.000 2.077 173 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 173 E C 1.883 178.477 176.600 -0.010 0.000 0.989 173 E CA 1.262 57.657 56.400 -0.009 0.000 0.800 173 E CB -0.511 29.184 29.700 -0.008 0.000 0.746 173 E HN 0.529 nan 8.360 nan 0.000 0.452 174 N N 0.518 119.212 118.700 -0.011 0.000 2.142 174 N HA -0.053 4.687 4.740 -0.000 0.000 0.186 174 N C 1.957 177.459 175.510 -0.014 0.000 1.023 174 N CA 0.700 53.742 53.050 -0.013 0.000 0.852 174 N CB -0.198 38.281 38.487 -0.014 0.000 0.998 174 N HN 0.091 nan 8.380 nan 0.000 0.424 175 L N 0.152 121.366 121.223 -0.014 0.000 2.046 175 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 175 L C 2.454 179.316 176.870 -0.014 0.000 1.077 175 L CA 1.031 55.862 54.840 -0.015 0.000 0.747 175 L CB -0.403 41.647 42.059 -0.015 0.000 0.896 175 L HN 0.199 nan 8.230 nan 0.000 0.432 176 R N 0.366 120.858 120.500 -0.013 0.000 2.105 176 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 176 R C 2.607 178.900 176.300 -0.013 0.000 1.135 176 R CA 1.821 57.914 56.100 -0.012 0.000 0.967 176 R CB -0.043 30.251 30.300 -0.010 0.000 0.861 176 R HN 0.499 nan 8.270 nan 0.000 0.442 177 S N 0.034 115.726 115.700 -0.013 0.000 2.395 177 S HA -0.012 4.458 4.470 -0.000 0.000 0.225 177 S C 1.732 176.323 174.600 -0.015 0.000 1.027 177 S CA 0.277 58.469 58.200 -0.013 0.000 0.965 177 S CB 0.004 63.197 63.200 -0.012 0.000 0.812 177 S HN 0.142 nan 8.310 nan 0.000 0.482 178 K N 1.586 121.976 120.400 -0.016 0.000 2.044 178 K HA -0.029 4.291 4.320 -0.000 0.000 0.210 178 K C 2.131 178.720 176.600 -0.019 0.000 1.049 178 K CA 1.322 57.599 56.287 -0.018 0.000 0.927 178 K CB -0.832 31.657 32.500 -0.018 0.000 0.713 178 K HN 0.410 nan 8.250 nan 0.000 0.443 179 I N 2.080 122.640 120.570 -0.018 0.000 2.194 179 I HA -0.284 3.886 4.170 -0.000 0.000 0.246 179 I C 2.343 178.448 176.117 -0.020 0.000 1.093 179 I CA 1.446 62.735 61.300 -0.018 0.000 1.355 179 I CB -1.443 36.547 38.000 -0.016 0.000 1.046 179 I HN 0.209 nan 8.210 nan 0.000 0.413 180 Q N 1.114 120.903 119.800 -0.018 0.000 2.002 180 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 180 Q C 2.197 178.184 176.000 -0.023 0.000 0.988 180 Q CA 1.715 57.506 55.803 -0.020 0.000 0.843 180 Q CB -0.732 27.996 28.738 -0.017 0.000 0.908 180 Q HN 0.381 nan 8.270 nan 0.000 0.420 181 K N 1.203 121.590 120.400 -0.021 0.000 2.015 181 K HA -0.147 4.173 4.320 -0.000 0.000 0.216 181 K C 2.177 178.760 176.600 -0.027 0.000 1.052 181 K CA 1.459 57.732 56.287 -0.023 0.000 0.937 181 K CB -0.755 31.732 32.500 -0.021 0.000 0.719 181 K HN 0.191 nan 8.250 nan 0.000 0.446 182 L N 0.986 122.194 121.223 -0.026 0.000 1.970 182 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 182 L C 2.619 179.470 176.870 -0.031 0.000 1.071 182 L CA 2.185 57.008 54.840 -0.027 0.000 0.751 182 L CB -1.157 40.887 42.059 -0.024 0.000 0.889 182 L HN 0.510 nan 8.230 nan 0.000 0.432 183 E N 0.059 120.241 120.200 -0.029 0.000 2.219 183 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 183 E C 2.004 178.580 176.600 -0.040 0.000 0.998 183 E CA 1.781 58.161 56.400 -0.032 0.000 0.818 183 E CB -0.280 29.404 29.700 -0.027 0.000 0.741 183 E HN 0.403 nan 8.360 nan 0.000 0.477 184 S N 1.372 117.047 115.700 -0.041 0.000 2.345 184 S HA -0.119 4.351 4.470 -0.000 0.000 0.219 184 S C 1.449 176.008 174.600 -0.068 0.000 1.031 184 S CA 1.210 59.379 58.200 -0.051 0.000 0.984 184 S CB -0.264 62.911 63.200 -0.042 0.000 0.874 184 S HN 0.279 nan 8.310 nan 0.000 0.451 185 D N 1.279 121.644 120.400 -0.058 0.000 2.133 185 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 185 D C 1.981 178.233 176.300 -0.081 0.000 0.997 185 D CA 0.806 54.767 54.000 -0.065 0.000 0.840 185 D CB -0.577 40.197 40.800 -0.043 0.000 0.947 185 D HN 0.171 nan 8.370 nan 0.000 0.452 186 V N 1.093 120.968 119.914 -0.064 0.000 2.237 186 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 186 V C 2.583 178.625 176.094 -0.087 0.000 1.046 186 V CA 2.111 64.374 62.300 -0.062 0.000 1.007 186 V CB -0.951 30.846 31.823 -0.043 0.000 0.638 186 V HN 0.297 nan 8.190 nan 0.000 0.445 187 S N 1.135 116.784 115.700 -0.086 0.000 2.419 187 S HA -0.199 4.271 4.470 -0.000 0.000 0.235 187 S C 2.026 176.529 174.600 -0.160 0.000 1.019 187 S CA 1.477 59.619 58.200 -0.097 0.000 0.982 187 S CB -0.611 62.543 63.200 -0.077 0.000 0.789 187 S HN 0.606 nan 8.310 nan 0.000 0.490 188 A N 1.506 124.198 122.820 -0.214 0.000 1.873 188 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 188 A C 2.331 179.555 177.584 -0.601 0.000 1.186 188 A CA 1.704 53.498 52.037 -0.405 0.000 0.616 188 A CB -1.003 17.779 19.000 -0.364 0.000 0.823 188 A HN 0.519 nan 8.150 nan 0.000 0.442 189 Q N -1.035 118.560 119.800 -0.342 0.000 2.167 189 Q HA -0.117 4.222 4.340 -0.000 0.000 0.202 189 Q C 1.883 177.824 176.000 -0.099 0.000 0.970 189 Q CA 1.991 57.688 55.803 -0.177 0.000 0.855 189 Q CB -0.462 28.252 28.738 -0.040 0.000 0.911 189 Q HN 0.533 nan 8.270 nan 0.000 0.438 190 M N 0.048 119.583 119.600 -0.108 0.000 2.108 190 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 190 M C 1.606 177.877 176.300 -0.049 0.000 1.066 190 M CA 1.601 56.866 55.300 -0.058 0.000 1.107 190 M CB -0.126 32.437 32.600 -0.061 0.000 1.356 190 M HN 0.135 nan 8.290 nan 0.000 0.406 191 E N -0.855 119.277 120.200 -0.112 0.000 2.028 191 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 191 E C 2.033 178.671 176.600 0.063 0.000 0.988 191 E CA 1.394 57.754 56.400 -0.066 0.000 0.799 191 E CB -0.615 28.998 29.700 -0.144 0.000 0.755 191 E HN 0.538 nan 8.360 nan 0.000 0.447 192 Y N 0.214 120.509 120.300 -0.008 0.000 2.298 192 Y HA -0.194 4.356 4.550 -0.000 0.000 0.287 192 Y C 2.430 178.326 175.900 -0.006 0.000 1.164 192 Y CA 0.137 58.233 58.100 -0.008 0.000 1.229 192 Y CB -1.068 37.386 38.460 -0.011 0.000 0.977 192 Y HN 0.112 nan 8.280 nan 0.000 0.538 193 C N -0.241 119.146 119.300 0.145 0.000 2.573 193 C HA 0.054 4.514 4.460 -0.000 0.000 0.273 193 C C 2.453 177.476 174.990 0.054 0.000 1.346 193 C CA -0.431 58.636 59.018 0.081 0.000 1.702 193 C CB -0.934 26.838 27.740 0.053 0.000 1.751 193 C HN 0.380 nan 8.230 nan 0.000 0.583 194 R N 0.954 121.489 120.500 0.059 0.000 2.070 194 R HA -0.063 4.277 4.340 -0.000 0.000 0.233 194 R C 1.369 177.691 176.300 0.036 0.000 1.137 194 R CA 1.191 57.315 56.100 0.040 0.000 0.945 194 R CB -0.868 29.457 30.300 0.041 0.000 0.845 194 R HN 0.512 nan 8.270 nan 0.000 0.430 195 T N 2.727 117.307 114.554 0.043 0.000 2.867 195 T HA 0.388 4.738 4.350 -0.000 0.000 0.282 195 T C -2.379 172.336 174.700 0.026 0.000 1.000 195 T CA -2.019 60.099 62.100 0.029 0.000 1.042 195 T CB 1.816 70.698 68.868 0.023 0.000 0.973 195 T HN -0.003 nan 8.240 nan 0.000 0.465 196 P HA 0.410 nan 4.420 nan 0.000 0.280 196 P C -0.259 177.043 177.300 0.002 0.000 1.272 196 P CA -0.641 62.466 63.100 0.012 0.000 0.819 196 P CB 0.481 32.188 31.700 0.011 0.000 1.122 197 C N -0.574 118.726 119.300 0.000 0.000 2.459 197 C HA 0.842 5.302 4.460 -0.000 0.000 0.374 197 C C 0.537 175.523 174.990 -0.007 0.000 1.241 197 C CA -0.225 58.788 59.018 -0.009 0.000 2.352 197 C CB -0.023 27.712 27.740 -0.009 0.000 2.490 197 C HN 0.724 nan 8.230 nan 0.000 0.583 198 T N -0.251 114.296 114.554 -0.012 0.000 2.903 198 T HA 0.792 5.142 4.350 -0.000 0.000 0.299 198 T C -0.493 174.198 174.700 -0.015 0.000 1.093 198 T CA -0.351 61.742 62.100 -0.011 0.000 1.002 198 T CB 1.121 69.983 68.868 -0.010 0.000 1.127 198 T HN 1.991 nan 8.240 nan 0.000 0.488 199 V N -1.879 118.027 119.914 -0.013 0.000 3.130 199 V HA 0.945 5.065 4.120 -0.000 0.000 0.310 199 V C -0.765 175.321 176.094 -0.012 0.000 1.158 199 V CA -1.062 61.229 62.300 -0.016 0.000 1.029 199 V CB 2.015 33.828 31.823 -0.017 0.000 1.057 199 V HN 1.041 nan 8.190 nan 0.000 0.436 200 S N 0.468 116.161 115.700 -0.012 0.000 2.383 200 S HA 0.344 4.814 4.470 -0.000 0.000 0.196 200 S C -0.582 174.017 174.600 -0.002 0.000 1.364 200 S CA -0.355 57.841 58.200 -0.006 0.000 1.212 200 S CB 0.594 63.790 63.200 -0.005 0.000 1.171 200 S HN 0.906 nan 8.310 nan 0.000 0.456 201 c N 3.808 122.407 118.600 -0.002 0.000 2.158 201 c HA 0.332 4.902 4.570 -0.000 0.000 0.350 201 c C 0.782 174.872 174.090 -0.000 0.000 1.064 201 c CA -1.387 54.944 56.329 0.003 0.000 1.507 201 c CB -1.740 40.767 42.510 -0.005 0.000 1.934 201 c HN 0.658 nan 8.230 nan 0.000 0.479 202 N N 2.657 121.364 118.700 0.011 0.000 2.483 202 N HA 0.200 4.940 4.740 -0.000 0.000 0.264 202 N C -0.044 175.448 175.510 -0.031 0.000 1.197 202 N CA 0.223 53.271 53.050 -0.003 0.000 0.927 202 N CB 0.880 39.373 38.487 0.009 0.000 1.065 202 N HN 0.587 nan 8.380 nan 0.000 0.461 203 I N 3.549 124.094 120.570 -0.041 0.000 2.452 203 I HA 0.120 4.290 4.170 -0.000 0.000 0.287 203 I C -1.685 174.380 176.117 -0.086 0.000 1.079 203 I CA -1.533 59.728 61.300 -0.065 0.000 1.387 203 I CB 0.025 38.002 38.000 -0.039 0.000 1.404 203 I HN 0.173 nan 8.210 nan 0.000 0.522 204 P HA 0.027 nan 4.420 nan 0.000 0.268 204 P C 1.003 178.273 177.300 -0.050 0.000 1.205 204 P CA -0.277 62.736 63.100 -0.145 0.000 0.771 204 P CB 0.812 32.343 31.700 -0.281 0.000 0.858 205 V N 2.796 122.688 119.914 -0.038 0.000 2.324 205 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 205 V C 1.388 177.487 176.094 0.008 0.000 1.060 205 V CA 1.407 63.697 62.300 -0.016 0.000 1.042 205 V CB -0.373 31.438 31.823 -0.021 0.000 0.650 205 V HN 0.440 nan 8.190 nan 0.000 0.450 206 V N 0.259 120.196 119.914 0.037 0.000 2.637 206 V HA 0.454 4.574 4.120 -0.000 0.000 0.296 206 V C 0.126 176.267 176.094 0.077 0.000 1.046 206 V CA 0.818 63.147 62.300 0.048 0.000 1.066 206 V CB 1.468 33.316 31.823 0.042 0.000 0.968 206 V HN 0.478 nan 8.190 nan 0.000 0.483 207 S N 3.711 119.417 115.700 0.009 0.000 2.685 207 S HA 0.994 5.464 4.470 -0.000 0.000 0.282 207 S C -0.369 174.192 174.600 -0.066 0.000 1.159 207 S CA 0.114 58.305 58.200 -0.016 0.000 0.833 207 S CB 1.820 65.009 63.200 -0.017 0.000 1.151 207 S HN 1.579 nan 8.310 nan 0.000 0.485 208 G N 0.820 109.565 108.800 -0.090 0.000 2.489 208 G HA2 0.332 4.292 3.960 -0.000 0.000 0.305 208 G HA3 0.332 4.292 3.960 -0.000 0.000 0.305 208 G C -0.463 174.373 174.900 -0.107 0.000 1.311 208 G CA -0.549 44.492 45.100 -0.099 0.000 0.813 208 G HN 0.608 nan 8.290 nan 0.000 0.480 209 K N -0.226 120.117 120.400 -0.095 0.000 2.097 209 K HA 0.058 4.378 4.320 -0.000 0.000 0.205 209 K C 0.471 177.002 176.600 -0.115 0.000 1.050 209 K CA 1.994 58.227 56.287 -0.089 0.000 0.938 209 K CB 0.009 32.472 32.500 -0.062 0.000 0.718 209 K HN 0.616 nan 8.250 nan 0.000 0.442 210 E N -2.939 117.185 120.200 -0.127 0.000 2.402 210 E HA 0.124 4.474 4.350 -0.000 0.000 0.270 210 E C 0.384 176.880 176.600 -0.173 0.000 1.131 210 E CA -0.676 55.643 56.400 -0.136 0.000 0.884 210 E CB -0.158 29.486 29.700 -0.094 0.000 1.564 210 E HN -0.158 nan 8.360 nan 0.000 0.456 211 c N -0.084 118.412 118.600 -0.174 0.000 2.413 211 c HA -0.122 4.448 4.570 -0.000 0.000 0.277 211 c C 2.334 176.273 174.090 -0.252 0.000 1.265 211 c CA 1.530 57.714 56.329 -0.241 0.000 1.752 211 c CB -0.950 41.457 42.510 -0.172 0.000 1.998 211 c HN 0.944 nan 8.230 nan 0.000 0.489 212 E N 1.843 121.910 120.200 -0.223 0.000 2.051 212 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 212 E C 1.964 178.453 176.600 -0.186 0.000 0.991 212 E CA 2.055 58.318 56.400 -0.227 0.000 0.799 212 E CB -0.565 28.999 29.700 -0.228 0.000 0.748 212 E HN 0.685 nan 8.360 nan 0.000 0.449 213 E N 0.018 120.122 120.200 -0.161 0.000 2.058 213 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 213 E C 2.209 178.714 176.600 -0.158 0.000 0.997 213 E CA 1.742 58.062 56.400 -0.133 0.000 0.801 213 E CB -0.280 29.352 29.700 -0.112 0.000 0.746 213 E HN 0.450 nan 8.360 nan 0.000 0.450 214 I N 0.945 121.386 120.570 -0.215 0.000 2.151 214 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 214 I C 2.665 178.630 176.117 -0.253 0.000 1.080 214 I CA 1.156 62.290 61.300 -0.276 0.000 1.339 214 I CB -0.250 37.457 38.000 -0.489 0.000 1.039 214 I HN 0.308 nan 8.210 nan 0.000 0.409 215 I N 0.468 120.887 120.570 -0.252 0.000 2.493 215 I HA -0.272 3.898 4.170 -0.000 0.000 0.254 215 I C 2.660 178.698 176.117 -0.133 0.000 1.160 215 I CA 1.302 62.489 61.300 -0.188 0.000 1.445 215 I CB -0.162 37.732 38.000 -0.177 0.000 1.086 215 I HN 0.151 nan 8.210 nan 0.000 0.433 216 R N 0.508 120.931 120.500 -0.129 0.000 2.115 216 R HA -0.081 4.259 4.340 -0.000 0.000 0.226 216 R C 1.671 177.923 176.300 -0.080 0.000 1.100 216 R CA 0.873 56.916 56.100 -0.095 0.000 0.980 216 R CB -0.065 30.182 30.300 -0.088 0.000 0.875 216 R HN 0.319 nan 8.270 nan 0.000 0.445 217 K N -0.414 119.931 120.400 -0.092 0.000 2.505 217 K HA 0.062 4.382 4.320 -0.000 0.000 0.192 217 K C 0.610 177.173 176.600 -0.063 0.000 1.025 217 K CA 0.555 56.798 56.287 -0.073 0.000 1.086 217 K CB 0.727 33.181 32.500 -0.076 0.000 0.840 217 K HN 0.381 nan 8.250 nan 0.000 0.514 218 G N 0.777 109.536 108.800 -0.069 0.000 2.163 218 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.213 218 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.213 218 G C 0.297 175.169 174.900 -0.047 0.000 0.991 218 G CA -0.366 44.703 45.100 -0.051 0.000 0.653 218 G HN 0.403 nan 8.290 nan 0.000 0.518 219 G N 0.238 108.990 108.800 -0.080 0.000 2.605 219 G HA2 0.514 4.474 3.960 -0.000 0.000 0.301 219 G HA3 0.514 4.474 3.960 -0.000 0.000 0.301 219 G C 0.648 175.519 174.900 -0.049 0.000 0.881 219 G CA 0.383 45.446 45.100 -0.062 0.000 1.553 219 G HN 0.507 nan 8.290 nan 0.000 0.483 220 E N 1.006 121.207 120.200 0.000 0.000 2.318 220 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 220 E C 1.253 177.875 176.600 0.037 0.000 0.998 220 E CA 0.494 56.896 56.400 0.003 0.000 0.859 220 E CB 0.297 29.997 29.700 -0.001 0.000 0.812 220 E HN 0.580 nan 8.360 nan 0.000 0.492 221 T N -0.710 113.889 114.554 0.074 0.000 2.875 221 T HA 0.373 4.723 4.350 -0.000 0.000 0.284 221 T C 0.182 174.966 174.700 0.141 0.000 0.995 221 T CA -0.881 61.272 62.100 0.089 0.000 1.060 221 T CB 1.835 70.728 68.868 0.041 0.000 0.967 221 T HN -0.271 nan 8.240 nan 0.000 0.476 222 S N 3.152 118.922 115.700 0.118 0.000 2.448 222 S HA 0.439 4.909 4.470 -0.000 0.000 0.279 222 S C 0.205 174.790 174.600 -0.025 0.000 1.195 222 S CA -0.690 57.551 58.200 0.069 0.000 1.051 222 S CB -0.251 63.049 63.200 0.166 0.000 0.948 222 S HN 0.925 nan 8.310 nan 0.000 0.493 223 E N 2.024 122.021 120.200 -0.338 0.000 2.331 223 E HA 0.264 4.614 4.350 -0.000 0.000 0.263 223 E C -1.136 175.113 176.600 -0.584 0.000 1.224 223 E CA -1.039 55.119 56.400 -0.403 0.000 0.898 223 E CB 0.598 30.232 29.700 -0.111 0.000 1.591 223 E HN 0.424 nan 8.360 nan 0.000 0.463 224 M N 1.771 121.193 119.600 -0.297 0.000 2.188 224 M HA 0.322 4.802 4.480 -0.000 0.000 0.354 224 M C -1.801 174.285 176.300 -0.357 0.000 1.342 224 M CA -0.025 55.168 55.300 -0.178 0.000 1.117 224 M CB -0.068 32.514 32.600 -0.030 0.000 1.670 224 M HN 0.585 nan 8.290 nan 0.000 0.466 225 Y N 3.499 123.736 120.300 -0.104 0.000 2.598 225 Y HA 0.526 5.076 4.550 -0.000 0.000 0.340 225 Y C -0.799 175.044 175.900 -0.096 0.000 1.038 225 Y CA -0.936 57.104 58.100 -0.101 0.000 1.100 225 Y CB 1.575 39.961 38.460 -0.123 0.000 1.281 225 Y HN 0.587 nan 8.280 nan 0.000 0.488 226 L N 4.213 125.485 121.223 0.082 0.000 2.272 226 L HA 0.582 4.922 4.340 -0.000 0.000 0.289 226 L C -0.659 176.166 176.870 -0.076 0.000 1.032 226 L CA -0.589 54.242 54.840 -0.016 0.000 0.810 226 L CB 0.351 42.403 42.059 -0.011 0.000 1.205 226 L HN 0.513 nan 8.230 nan 0.000 0.422 227 I N 1.464 121.898 120.570 -0.227 0.000 2.569 227 I HA 0.611 4.781 4.170 -0.000 0.000 0.296 227 I C -0.875 175.018 176.117 -0.374 0.000 1.028 227 I CA -0.723 60.400 61.300 -0.295 0.000 1.082 227 I CB 1.979 39.772 38.000 -0.346 0.000 1.264 227 I HN 0.709 nan 8.210 nan 0.000 0.429 228 Q N 5.977 125.648 119.800 -0.215 0.000 2.616 228 Q HA 0.453 4.793 4.340 -0.000 0.000 0.250 228 Q C -2.340 173.609 176.000 -0.085 0.000 0.991 228 Q CA -1.686 54.040 55.803 -0.129 0.000 0.707 228 Q CB 2.013 30.716 28.738 -0.058 0.000 1.247 228 Q HN 0.518 nan 8.270 nan 0.000 0.491 229 P HA -0.047 nan 4.420 nan 0.000 0.220 229 P C -0.500 176.805 177.300 0.008 0.000 1.148 229 P CA 1.069 64.159 63.100 -0.018 0.000 0.803 229 P CB 0.327 32.052 31.700 0.042 0.000 0.782 230 D N -2.908 117.507 120.400 0.025 0.000 2.927 230 D HA 0.128 4.768 4.640 -0.000 0.000 0.219 230 D C 0.616 176.932 176.300 0.026 0.000 1.248 230 D CA -0.484 53.532 54.000 0.025 0.000 0.861 230 D CB 1.101 41.923 40.800 0.038 0.000 1.677 230 D HN -0.388 nan 8.370 nan 0.000 0.511 231 S N 1.640 117.349 115.700 0.015 0.000 2.440 231 S HA -0.163 4.307 4.470 -0.000 0.000 0.238 231 S C 1.846 176.460 174.600 0.023 0.000 1.010 231 S CA 2.148 60.357 58.200 0.015 0.000 0.972 231 S CB -0.122 63.083 63.200 0.008 0.000 0.774 231 S HN 0.545 nan 8.310 nan 0.000 0.501 232 S N 1.142 116.858 115.700 0.027 0.000 2.356 232 S HA -0.059 4.411 4.470 -0.000 0.000 0.223 232 S C 1.077 175.701 174.600 0.040 0.000 1.032 232 S CA 0.860 59.078 58.200 0.030 0.000 1.005 232 S CB -1.319 61.899 63.200 0.030 0.000 0.867 232 S HN 0.613 nan 8.310 nan 0.000 0.449 233 V N 0.399 120.345 119.914 0.054 0.000 3.083 233 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 233 V C 0.040 176.184 176.094 0.083 0.000 1.077 233 V CA -1.147 61.198 62.300 0.075 0.000 1.073 233 V CB 0.691 32.582 31.823 0.112 0.000 1.081 233 V HN 0.496 nan 8.190 nan 0.000 0.474 234 K N 2.990 123.449 120.400 0.098 0.000 2.234 234 K HA 0.467 4.787 4.320 -0.000 0.000 0.282 234 K C -2.520 174.174 176.600 0.157 0.000 1.039 234 K CA -1.838 54.507 56.287 0.096 0.000 0.928 234 K CB 1.013 33.559 32.500 0.076 0.000 1.039 234 K HN 0.628 nan 8.250 nan 0.000 0.470 235 P HA -0.070 nan 4.420 nan 0.000 0.264 235 P C -1.470 175.912 177.300 0.136 0.000 1.183 235 P CA 0.480 63.610 63.100 0.049 0.000 0.763 235 P CB 0.044 31.747 31.700 0.005 0.000 0.807 236 Y N -0.102 120.201 120.300 0.005 0.000 2.576 236 Y HA 0.655 5.205 4.550 -0.000 0.000 0.346 236 Y C 0.041 175.943 175.900 0.005 0.000 1.018 236 Y CA -1.763 56.338 58.100 0.002 0.000 1.050 236 Y CB 1.267 39.726 38.460 -0.002 0.000 1.280 236 Y HN 0.107 nan 8.280 nan 0.000 0.474 237 R N 1.364 121.976 120.500 0.186 0.000 2.490 237 R HA 0.656 4.996 4.340 -0.000 0.000 0.280 237 R C -1.206 175.172 176.300 0.129 0.000 1.077 237 R CA -0.717 55.434 56.100 0.085 0.000 1.065 237 R CB 1.545 31.868 30.300 0.038 0.000 1.003 237 R HN 0.666 nan 8.270 nan 0.000 0.470 238 V N 2.796 122.756 119.914 0.077 0.000 3.204 238 V HA 0.241 4.361 4.120 -0.000 0.000 0.298 238 V C -1.951 174.239 176.094 0.160 0.000 1.328 238 V CA -0.835 61.545 62.300 0.133 0.000 1.035 238 V CB 2.188 34.100 31.823 0.148 0.000 1.095 238 V HN 0.719 nan 8.190 nan 0.000 0.442 239 Y N 4.066 124.456 120.300 0.150 0.000 2.326 239 Y HA 0.635 5.184 4.550 -0.000 0.000 0.337 239 Y C 0.096 176.130 175.900 0.224 0.000 1.023 239 Y CA -0.187 58.024 58.100 0.185 0.000 1.143 239 Y CB 1.070 39.652 38.460 0.202 0.000 1.183 239 Y HN 0.782 nan 8.280 nan 0.000 0.485 240 c N 5.502 123.980 118.600 -0.203 0.000 2.341 240 c HA 0.270 4.840 4.570 -0.000 0.000 0.338 240 c C -0.300 173.766 174.090 -0.040 0.000 1.257 240 c CA -0.872 55.432 56.329 -0.042 0.000 1.883 240 c CB 0.626 43.077 42.510 -0.098 0.000 2.334 240 c HN 0.731 nan 8.230 nan 0.000 0.524 241 D N 3.604 124.113 120.400 0.181 0.000 2.454 241 D HA 0.268 4.908 4.640 -0.000 0.000 0.225 241 D C 0.240 176.662 176.300 0.205 0.000 1.081 241 D CA -0.262 53.889 54.000 0.251 0.000 0.864 241 D CB 0.804 41.787 40.800 0.306 0.000 1.040 241 D HN 0.392 nan 8.370 nan 0.000 0.517 242 M N 2.740 122.413 119.600 0.121 0.000 2.475 242 M HA 0.177 4.657 4.480 -0.000 0.000 0.261 242 M C 0.319 176.671 176.300 0.087 0.000 1.177 242 M CA 0.051 55.392 55.300 0.068 0.000 0.979 242 M CB -0.686 31.923 32.600 0.015 0.000 1.482 242 M HN 0.285 nan 8.290 nan 0.000 0.484 243 N N -0.251 118.525 118.700 0.127 0.000 2.557 243 N HA 0.046 4.786 4.740 -0.000 0.000 0.217 243 N C 0.000 175.577 175.510 0.111 0.000 1.062 243 N CA 0.181 53.290 53.050 0.099 0.000 0.863 243 N CB 0.473 39.010 38.487 0.084 0.000 1.390 243 N HN 0.089 nan 8.380 nan 0.000 0.445 244 T N 2.315 116.952 114.554 0.139 0.000 2.888 244 T HA 0.001 4.351 4.350 -0.000 0.000 0.301 244 T C -0.220 174.628 174.700 0.247 0.000 1.001 244 T CA 0.153 62.314 62.100 0.102 0.000 1.147 244 T CB 0.511 69.354 68.868 -0.041 0.000 0.931 244 T HN 0.127 nan 8.240 nan 0.000 0.541 245 E N 3.482 123.782 120.200 0.165 0.000 2.131 245 E HA -0.284 4.066 4.350 -0.000 0.000 0.166 245 E C 0.479 177.236 176.600 0.262 0.000 1.514 245 E CA 0.309 56.845 56.400 0.227 0.000 0.646 245 E CB -1.179 28.692 29.700 0.286 0.000 1.051 245 E HN 0.798 nan 8.360 nan 0.000 0.315 246 N N -1.940 116.839 118.700 0.132 0.000 2.936 246 N HA -0.241 4.499 4.740 -0.000 0.000 0.236 246 N C 0.737 176.254 175.510 0.010 0.000 0.930 246 N CA 1.885 54.965 53.050 0.050 0.000 0.966 246 N CB -1.477 37.013 38.487 0.005 0.000 1.090 246 N HN 0.879 nan 8.380 nan 0.000 0.592 247 G N -1.063 107.800 108.800 0.106 0.000 2.806 247 G HA2 0.244 4.204 3.960 -0.000 0.000 0.236 247 G HA3 0.244 4.204 3.960 -0.000 0.000 0.236 247 G C 0.783 175.542 174.900 -0.235 0.000 1.387 247 G CA 1.038 46.172 45.100 0.057 0.000 0.884 247 G HN 1.467 nan 8.290 nan 0.000 0.560 248 G N -2.617 106.059 108.800 -0.207 0.000 2.131 248 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.223 248 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.223 248 G C 0.257 174.915 174.900 -0.404 0.000 0.990 248 G CA 0.788 45.685 45.100 -0.338 0.000 0.671 248 G HN 1.437 nan 8.290 nan 0.000 0.521 249 W N 0.515 121.779 121.300 -0.061 0.000 2.376 249 W HA 0.609 5.269 4.660 -0.000 0.000 0.322 249 W C 0.483 176.996 176.519 -0.011 0.000 1.160 249 W CA -0.381 56.941 57.345 -0.039 0.000 1.218 249 W CB 1.328 30.770 29.460 -0.029 0.000 1.205 249 W HN 0.045 nan 8.180 nan 0.000 0.559 250 T N 2.828 117.540 114.554 0.263 0.000 2.770 250 T HA 0.289 4.639 4.350 -0.000 0.000 0.297 250 T C -0.214 174.618 174.700 0.220 0.000 0.997 250 T CA -0.681 61.533 62.100 0.190 0.000 0.949 250 T CB 0.416 69.355 68.868 0.119 0.000 0.941 250 T HN 0.089 nan 8.240 nan 0.000 0.457 251 V N 5.433 125.502 119.914 0.258 0.000 2.529 251 V HA 0.079 4.199 4.120 -0.000 0.000 0.292 251 V C 0.954 177.080 176.094 0.054 0.000 1.028 251 V CA -0.048 62.355 62.300 0.171 0.000 1.074 251 V CB 0.285 32.271 31.823 0.272 0.000 0.958 251 V HN 0.798 nan 8.190 nan 0.000 0.481 252 I N 2.208 122.707 120.570 -0.119 0.000 3.172 252 I HA 0.188 4.358 4.170 -0.000 0.000 0.278 252 I C 0.771 176.570 176.117 -0.530 0.000 1.174 252 I CA 1.081 62.219 61.300 -0.271 0.000 1.445 252 I CB 0.023 37.919 38.000 -0.174 0.000 1.175 252 I HN 0.689 nan 8.210 nan 0.000 0.447 253 Q N 1.390 120.961 119.800 -0.382 0.000 2.377 253 Q HA 0.340 4.680 4.340 -0.000 0.000 0.279 253 Q C -1.897 173.953 176.000 -0.251 0.000 1.049 253 Q CA -0.355 55.317 55.803 -0.218 0.000 0.825 253 Q CB 3.060 31.964 28.738 0.277 0.000 1.401 253 Q HN 0.230 nan 8.270 nan 0.000 0.404 254 N N 1.574 120.146 118.700 -0.214 0.000 2.406 254 N HA 0.441 5.181 4.740 -0.000 0.000 0.283 254 N C -1.901 173.542 175.510 -0.112 0.000 1.074 254 N CA -0.380 52.577 53.050 -0.156 0.000 0.916 254 N CB 1.248 39.649 38.487 -0.143 0.000 1.639 254 N HN 0.440 nan 8.380 nan 0.000 0.485 255 R N 2.229 122.642 120.500 -0.145 0.000 2.561 255 R HA 0.397 4.737 4.340 -0.000 0.000 0.297 255 R C -0.227 176.014 176.300 -0.099 0.000 0.969 255 R CA -0.403 55.601 56.100 -0.161 0.000 0.879 255 R CB 1.477 31.678 30.300 -0.166 0.000 1.178 255 R HN 0.927 nan 8.270 nan 0.000 0.445 256 Q N -0.444 119.264 119.800 -0.153 0.000 1.671 256 Q HA 0.071 4.411 4.340 -0.000 0.000 0.177 256 Q C -0.569 175.302 176.000 -0.215 0.000 0.680 256 Q CA 0.113 55.834 55.803 -0.137 0.000 0.748 256 Q CB 0.569 29.238 28.738 -0.114 0.000 1.198 256 Q HN 0.501 nan 8.270 nan 0.000 0.387 257 D N -0.693 119.441 120.400 -0.444 0.000 2.530 257 D HA 0.174 4.814 4.640 -0.000 0.000 0.290 257 D C 1.002 176.965 176.300 -0.563 0.000 1.398 257 D CA 0.390 54.182 54.000 -0.348 0.000 0.848 257 D CB 0.132 40.882 40.800 -0.084 0.000 1.279 257 D HN 0.351 nan 8.370 nan 0.000 0.483 258 G N 1.042 109.197 108.800 -1.075 0.000 2.203 258 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.263 258 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.263 258 G C 1.028 175.857 174.900 -0.117 0.000 1.012 258 G CA 0.946 45.706 45.100 -0.567 0.000 0.749 258 G HN 0.868 nan 8.290 nan 0.000 0.512 259 S N -2.158 113.493 115.700 -0.081 0.000 2.603 259 S HA 0.506 4.976 4.470 -0.000 0.000 0.220 259 S C 0.640 175.291 174.600 0.085 0.000 0.967 259 S CA 0.613 58.820 58.200 0.012 0.000 0.920 259 S CB 0.882 64.085 63.200 0.005 0.000 0.773 259 S HN 0.885 nan 8.310 nan 0.000 0.529 260 V N 1.787 121.802 119.914 0.168 0.000 2.709 260 V HA 0.406 4.526 4.120 -0.000 0.000 0.308 260 V C -1.150 175.156 176.094 0.353 0.000 1.062 260 V CA -1.000 61.456 62.300 0.261 0.000 0.901 260 V CB 1.963 34.010 31.823 0.372 0.000 1.003 260 V HN 0.205 nan 8.190 nan 0.000 0.425 261 D N 2.296 122.812 120.400 0.193 0.000 2.325 261 D HA 0.264 4.904 4.640 -0.000 0.000 0.251 261 D C 0.167 176.521 176.300 0.091 0.000 1.196 261 D CA 0.100 54.191 54.000 0.153 0.000 0.866 261 D CB 0.810 41.623 40.800 0.022 0.000 1.101 261 D HN 0.341 nan 8.370 nan 0.000 0.476 262 F N 1.506 121.531 119.950 0.125 0.000 2.776 262 F HA 0.271 4.798 4.527 -0.000 0.000 0.300 262 F C 1.964 177.880 175.800 0.193 0.000 1.116 262 F CA -0.130 57.998 58.000 0.214 0.000 1.375 262 F CB 0.421 39.611 39.000 0.316 0.000 1.109 262 F HN 0.449 nan 8.300 nan 0.000 0.585 263 G N 2.011 110.959 108.800 0.248 0.000 2.865 263 G HA2 0.388 4.348 3.960 -0.000 0.000 0.292 263 G HA3 0.388 4.348 3.960 -0.000 0.000 0.292 263 G C 0.204 175.251 174.900 0.244 0.000 0.800 263 G CA -0.317 44.943 45.100 0.267 0.000 1.838 263 G HN 0.118 nan 8.290 nan 0.000 0.535 264 R N 0.918 121.568 120.500 0.250 0.000 2.930 264 R HA 0.460 4.800 4.340 -0.000 0.000 0.257 264 R C -0.046 176.269 176.300 0.025 0.000 1.107 264 R CA -0.984 55.148 56.100 0.053 0.000 0.999 264 R CB 2.059 32.077 30.300 -0.469 0.000 1.209 264 R HN 0.273 nan 8.270 nan 0.000 0.486 265 K N 0.287 120.599 120.400 -0.147 0.000 2.155 265 K HA 0.042 4.362 4.320 -0.000 0.000 0.237 265 K C 0.885 177.548 176.600 0.106 0.000 1.040 265 K CA -0.497 55.663 56.287 -0.212 0.000 0.912 265 K CB 0.565 32.946 32.500 -0.199 0.000 1.137 265 K HN 0.515 nan 8.250 nan 0.000 0.498 266 W N 1.576 122.858 121.300 -0.030 0.000 2.317 266 W HA -0.277 4.383 4.660 -0.000 0.000 0.318 266 W C 0.928 177.551 176.519 0.174 0.000 1.227 266 W CA 2.282 59.691 57.345 0.108 0.000 1.269 266 W CB -0.251 29.248 29.460 0.065 0.000 1.155 266 W HN 0.676 nan 8.180 nan 0.000 0.484 267 D N -0.419 120.122 120.400 0.235 0.000 2.104 267 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 267 D C -0.760 175.577 176.300 0.062 0.000 0.994 267 D CA 2.145 56.226 54.000 0.135 0.000 0.830 267 D CB -1.695 39.200 40.800 0.158 0.000 0.959 267 D HN 0.121 nan 8.370 nan 0.000 0.452 268 P HA -0.162 nan 4.420 nan 0.000 0.215 268 P C 0.885 178.276 177.300 0.151 0.000 1.153 268 P CA 1.070 64.185 63.100 0.025 0.000 0.853 268 P CB -0.039 31.563 31.700 -0.163 0.000 0.788 269 Y N -0.109 120.235 120.300 0.074 0.000 2.373 269 Y HA -0.120 4.430 4.550 -0.000 0.000 0.293 269 Y C 2.456 178.355 175.900 -0.002 0.000 1.129 269 Y CA 1.320 59.480 58.100 0.100 0.000 1.226 269 Y CB -0.337 38.080 38.460 -0.073 0.000 1.000 269 Y HN -0.095 nan 8.280 nan 0.000 0.549 270 K N -0.337 120.045 120.400 -0.029 0.000 2.044 270 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 270 K C 1.776 178.357 176.600 -0.031 0.000 1.049 270 K CA 1.110 57.323 56.287 -0.124 0.000 0.945 270 K CB 0.028 32.458 32.500 -0.116 0.000 0.724 270 K HN 0.170 nan 8.250 nan 0.000 0.440 271 Q N 0.165 119.978 119.800 0.022 0.000 2.187 271 Q HA 0.083 4.423 4.340 -0.000 0.000 0.199 271 Q C 0.611 176.612 176.000 0.001 0.000 0.957 271 Q CA 1.110 56.919 55.803 0.011 0.000 0.857 271 Q CB 0.374 29.133 28.738 0.035 0.000 0.929 271 Q HN 0.560 nan 8.270 nan 0.000 0.453 272 G N 0.975 109.829 108.800 0.090 0.000 2.629 272 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.686 272 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.686 272 G C -0.816 174.180 174.900 0.160 0.000 1.232 272 G CA -0.396 44.746 45.100 0.071 0.000 0.803 272 G HN 0.246 nan 8.290 nan 0.000 0.638 273 F N -1.077 118.875 119.950 0.003 0.000 2.741 273 F HA 0.920 5.447 4.527 -0.000 0.000 0.313 273 F C 0.715 176.502 175.800 -0.023 0.000 1.153 273 F CA 0.050 58.006 58.000 -0.073 0.000 0.931 273 F CB 1.038 39.911 39.000 -0.212 0.000 1.335 273 F HN 2.567 nan 8.300 nan 0.000 0.460 274 G N 1.395 110.333 108.800 0.232 0.000 2.587 274 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.212 274 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.212 274 G C -1.936 173.014 174.900 0.083 0.000 1.327 274 G CA -0.625 44.577 45.100 0.169 0.000 0.898 274 G HN 1.022 nan 8.290 nan 0.000 0.551 275 N N 0.597 119.345 118.700 0.080 0.000 2.476 275 N HA 0.389 5.129 4.740 -0.000 0.000 0.257 275 N C 1.521 176.935 175.510 -0.160 0.000 0.970 275 N CA -0.026 53.012 53.050 -0.022 0.000 0.938 275 N CB 1.894 40.386 38.487 0.009 0.000 1.144 275 N HN 0.415 nan 8.380 nan 0.000 0.500 276 V N 1.158 120.840 119.914 -0.387 0.000 2.255 276 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 276 V C 1.117 177.030 176.094 -0.301 0.000 1.051 276 V CA 1.890 63.733 62.300 -0.761 0.000 1.018 276 V CB -0.427 31.091 31.823 -0.508 0.000 0.641 276 V HN 0.805 nan 8.190 nan 0.000 0.445 277 A N -1.092 121.662 122.820 -0.111 0.000 2.602 277 A HA 0.733 5.053 4.320 -0.000 0.000 0.290 277 A C -0.392 177.184 177.584 -0.014 0.000 1.114 277 A CA 0.196 52.230 52.037 -0.004 0.000 0.683 277 A CB 1.732 20.824 19.000 0.153 0.000 1.281 277 A HN 0.348 nan 8.150 nan 0.000 0.416 278 T N -1.209 113.339 114.554 -0.010 0.000 2.903 278 T HA 0.611 4.961 4.350 -0.000 0.000 0.299 278 T C -0.484 174.189 174.700 -0.045 0.000 1.093 278 T CA -0.839 61.245 62.100 -0.027 0.000 1.002 278 T CB 0.950 69.797 68.868 -0.034 0.000 1.127 278 T HN 0.599 nan 8.240 nan 0.000 0.488 279 N N 1.075 119.739 118.700 -0.060 0.000 2.441 279 N HA 0.346 5.086 4.740 -0.000 0.000 0.251 279 N C 0.109 175.544 175.510 -0.126 0.000 1.242 279 N CA 0.109 53.098 53.050 -0.102 0.000 0.898 279 N CB 0.450 38.890 38.487 -0.078 0.000 1.100 279 N HN 0.678 nan 8.380 nan 0.000 0.443 280 T N 0.605 115.035 114.554 -0.206 0.000 2.882 280 T HA 0.059 4.409 4.350 -0.000 0.000 0.287 280 T C 0.859 175.483 174.700 -0.127 0.000 1.014 280 T CA -0.646 61.343 62.100 -0.185 0.000 1.049 280 T CB 0.716 69.411 68.868 -0.289 0.000 1.001 280 T HN 0.433 nan 8.240 nan 0.000 0.525 281 D N 1.917 122.264 120.400 -0.088 0.000 3.348 281 D HA -0.225 4.415 4.640 -0.000 0.000 0.303 281 D C 1.300 177.568 176.300 -0.054 0.000 1.138 281 D CA 2.431 56.396 54.000 -0.058 0.000 1.017 281 D CB -0.238 40.536 40.800 -0.043 0.000 1.037 281 D HN 0.762 nan 8.370 nan 0.000 0.525 282 G N 0.019 108.785 108.800 -0.056 0.000 4.803 282 G HA2 0.335 4.295 3.960 -0.000 0.000 0.266 282 G HA3 0.335 4.295 3.960 -0.000 0.000 0.266 282 G C -0.308 174.566 174.900 -0.043 0.000 1.111 282 G CA -0.334 44.742 45.100 -0.041 0.000 0.874 282 G HN -0.048 nan 8.290 nan 0.000 0.555 283 K N 0.445 120.794 120.400 -0.086 0.000 2.281 283 K HA 0.392 4.712 4.320 -0.000 0.000 0.242 283 K C 0.620 177.182 176.600 -0.064 0.000 0.971 283 K CA -0.946 55.287 56.287 -0.090 0.000 0.834 283 K CB 1.350 33.690 32.500 -0.268 0.000 1.181 283 K HN 0.101 nan 8.250 nan 0.000 0.435 284 N N 0.611 119.335 118.700 0.040 0.000 2.313 284 N HA 0.049 4.789 4.740 -0.000 0.000 0.207 284 N C -0.923 174.667 175.510 0.133 0.000 1.141 284 N CA -0.199 52.890 53.050 0.066 0.000 0.830 284 N CB -0.416 38.114 38.487 0.072 0.000 1.008 284 N HN 0.501 nan 8.380 nan 0.000 0.481 285 Y N -2.994 117.287 120.300 -0.031 0.000 2.534 285 Y HA 0.593 5.143 4.550 -0.000 0.000 0.345 285 Y C -0.991 174.891 175.900 -0.030 0.000 1.031 285 Y CA -2.042 56.031 58.100 -0.046 0.000 1.022 285 Y CB 0.641 39.060 38.460 -0.069 0.000 1.292 285 Y HN -0.108 nan 8.280 nan 0.000 0.459 286 c N 3.332 121.959 118.600 0.045 0.000 2.305 286 c HA 0.452 5.022 4.570 -0.000 0.000 0.378 286 c C 1.516 175.658 174.090 0.087 0.000 1.047 286 c CA 0.311 56.640 56.329 -0.000 0.000 1.385 286 c CB -1.031 41.496 42.510 0.028 0.000 1.825 286 c HN 1.118 nan 8.230 nan 0.000 0.508 287 G N 2.259 111.033 108.800 -0.043 0.000 3.088 287 G HA2 0.276 4.236 3.960 -0.000 0.000 0.217 287 G HA3 0.276 4.236 3.960 -0.000 0.000 0.217 287 G C 0.262 175.306 174.900 0.240 0.000 1.159 287 G CA 0.066 45.253 45.100 0.145 0.000 0.760 287 G HN 0.639 nan 8.290 nan 0.000 0.550 288 L N 2.153 123.448 121.223 0.120 0.000 2.313 288 L HA 0.399 4.739 4.340 -0.000 0.000 0.283 288 L C -2.146 174.643 176.870 -0.136 0.000 1.013 288 L CA -2.311 52.530 54.840 0.002 0.000 0.816 288 L CB 2.663 44.695 42.059 -0.046 0.000 1.236 288 L HN -0.096 nan 8.230 nan 0.000 0.419 289 P HA 0.185 nan 4.420 nan 0.000 0.274 289 P C -0.444 176.733 177.300 -0.204 0.000 1.231 289 P CA -0.125 62.598 63.100 -0.629 0.000 0.790 289 P CB 1.562 32.686 31.700 -0.960 0.000 0.951 290 G N 0.868 109.635 108.800 -0.055 0.000 2.644 290 G HA2 0.325 4.284 3.960 -0.000 0.000 0.307 290 G HA3 0.325 4.284 3.960 -0.000 0.000 0.307 290 G C -0.906 174.107 174.900 0.189 0.000 1.250 290 G CA -0.670 44.452 45.100 0.035 0.000 0.996 290 G HN 0.436 nan 8.290 nan 0.000 0.489 291 E N -0.016 120.289 120.200 0.176 0.000 2.290 291 E HA 0.395 4.745 4.350 -0.000 0.000 0.277 291 E C -1.073 175.795 176.600 0.446 0.000 1.035 291 E CA 0.222 56.782 56.400 0.266 0.000 0.873 291 E CB 0.922 30.764 29.700 0.235 0.000 1.029 291 E HN 0.494 nan 8.360 nan 0.000 0.419 292 Y N 0.790 121.242 120.300 0.253 0.000 2.750 292 Y HA 0.504 5.054 4.550 -0.000 0.000 0.335 292 Y C -2.034 173.919 175.900 0.088 0.000 1.252 292 Y CA -1.457 56.683 58.100 0.067 0.000 1.064 292 Y CB 1.197 39.639 38.460 -0.030 0.000 1.321 292 Y HN 0.560 nan 8.280 nan 0.000 0.451 293 W N 4.694 125.696 121.300 -0.497 0.000 2.687 293 W HA 0.547 5.207 4.660 -0.000 0.000 0.328 293 W C -2.033 174.291 176.519 -0.324 0.000 1.012 293 W CA -1.003 55.994 57.345 -0.580 0.000 1.262 293 W CB 1.860 30.612 29.460 -1.179 0.000 1.331 293 W HN 0.831 nan 8.180 nan 0.000 0.433 294 L N 5.467 126.341 121.223 -0.581 0.000 2.490 294 L HA 0.379 4.719 4.340 -0.000 0.000 0.274 294 L C 1.247 177.737 176.870 -0.634 0.000 1.201 294 L CA 1.049 55.671 54.840 -0.364 0.000 0.869 294 L CB 0.508 42.430 42.059 -0.229 0.000 1.123 294 L HN 0.552 nan 8.230 nan 0.000 0.484 295 G N 3.645 112.251 108.800 -0.323 0.000 2.464 295 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.231 295 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.231 295 G C 0.752 175.473 174.900 -0.298 0.000 1.267 295 G CA 0.268 45.235 45.100 -0.222 0.000 0.863 295 G HN 0.969 nan 8.290 nan 0.000 0.559 296 N N 0.671 119.225 118.700 -0.243 0.000 2.166 296 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 296 N C 1.388 176.642 175.510 -0.425 0.000 1.019 296 N CA 1.045 53.781 53.050 -0.523 0.000 0.856 296 N CB 0.069 37.845 38.487 -1.185 0.000 0.993 296 N HN 0.523 nan 8.380 nan 0.000 0.426 297 D N 1.023 121.292 120.400 -0.217 0.000 2.097 297 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 297 D C 1.790 178.050 176.300 -0.066 0.000 0.989 297 D CA 1.145 55.131 54.000 -0.024 0.000 0.827 297 D CB -0.042 40.773 40.800 0.025 0.000 0.966 297 D HN 0.247 nan 8.370 nan 0.000 0.456 298 K N 0.269 120.579 120.400 -0.151 0.000 2.026 298 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 298 K C 2.364 178.921 176.600 -0.072 0.000 1.048 298 K CA 0.772 56.969 56.287 -0.150 0.000 0.929 298 K CB -0.158 32.139 32.500 -0.337 0.000 0.713 298 K HN 0.171 nan 8.250 nan 0.000 0.439 299 I N 0.734 121.220 120.570 -0.140 0.000 2.163 299 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 299 I C 2.744 178.821 176.117 -0.067 0.000 1.085 299 I CA 1.139 62.377 61.300 -0.103 0.000 1.347 299 I CB -0.445 37.454 38.000 -0.169 0.000 1.044 299 I HN 0.200 nan 8.210 nan 0.000 0.408 300 S N 0.378 116.041 115.700 -0.061 0.000 2.351 300 S HA -0.309 4.161 4.470 -0.000 0.000 0.220 300 S C 2.158 176.756 174.600 -0.004 0.000 1.035 300 S CA 1.899 60.094 58.200 -0.008 0.000 1.031 300 S CB -0.451 62.817 63.200 0.113 0.000 0.928 300 S HN 0.457 nan 8.310 nan 0.000 0.433 301 Q N 0.465 120.277 119.800 0.021 0.000 2.217 301 Q HA -0.158 4.182 4.340 -0.000 0.000 0.209 301 Q C 2.198 178.212 176.000 0.023 0.000 0.988 301 Q CA 1.701 57.523 55.803 0.031 0.000 0.878 301 Q CB -0.475 28.291 28.738 0.047 0.000 0.909 301 Q HN 0.679 nan 8.270 nan 0.000 0.424 302 L N 0.310 121.545 121.223 0.021 0.000 2.027 302 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 302 L C 2.588 179.455 176.870 -0.005 0.000 1.074 302 L CA 1.803 56.658 54.840 0.025 0.000 0.745 302 L CB -0.654 41.435 42.059 0.050 0.000 0.898 302 L HN 0.326 nan 8.230 nan 0.000 0.433 303 T N -3.155 111.365 114.554 -0.058 0.000 3.051 303 T HA -0.128 4.221 4.350 -0.000 0.000 0.269 303 T C 1.713 176.372 174.700 -0.069 0.000 1.127 303 T CA 0.668 62.701 62.100 -0.112 0.000 1.107 303 T CB -0.235 68.425 68.868 -0.346 0.000 0.898 303 T HN 0.290 nan 8.240 nan 0.000 0.517 304 R N -0.440 120.038 120.500 -0.037 0.000 2.362 304 R HA 0.419 4.759 4.340 -0.000 0.000 0.227 304 R C 2.040 178.339 176.300 -0.001 0.000 0.905 304 R CA -0.106 55.984 56.100 -0.016 0.000 1.067 304 R CB -0.077 30.220 30.300 -0.005 0.000 1.078 304 R HN 0.413 nan 8.270 nan 0.000 0.516 305 M N -0.265 119.337 119.600 0.003 0.000 2.200 305 M HA 0.033 4.513 4.480 -0.000 0.000 0.265 305 M C 1.061 177.364 176.300 0.006 0.000 1.066 305 M CA 1.289 56.592 55.300 0.006 0.000 1.127 305 M CB 0.176 32.780 32.600 0.007 0.000 1.379 305 M HN 0.228 nan 8.290 nan 0.000 0.420 306 G N -0.736 108.073 108.800 0.016 0.000 2.428 306 G HA2 0.336 4.296 3.960 -0.000 0.000 0.304 306 G HA3 0.336 4.296 3.960 -0.000 0.000 0.304 306 G C -3.009 171.928 174.900 0.063 0.000 1.303 306 G CA -0.937 44.179 45.100 0.027 0.000 0.825 306 G HN -0.102 nan 8.290 nan 0.000 0.484 307 P HA 0.293 nan 4.420 nan 0.000 0.264 307 P C -0.575 176.875 177.300 0.251 0.000 1.183 307 P CA 0.596 63.813 63.100 0.195 0.000 0.763 307 P CB 0.827 32.666 31.700 0.233 0.000 0.807 308 T N 1.762 116.473 114.554 0.261 0.000 2.952 308 T HA 0.343 4.693 4.350 -0.000 0.000 0.305 308 T C -0.307 174.575 174.700 0.303 0.000 1.064 308 T CA -0.759 61.464 62.100 0.205 0.000 1.008 308 T CB 1.709 70.664 68.868 0.145 0.000 1.078 308 T HN 0.457 nan 8.240 nan 0.000 0.459 309 E N 1.987 122.299 120.200 0.188 0.000 2.212 309 E HA 0.748 5.098 4.350 -0.000 0.000 0.270 309 E C -1.210 175.635 176.600 0.409 0.000 0.956 309 E CA -1.105 55.497 56.400 0.337 0.000 0.825 309 E CB 1.726 31.560 29.700 0.222 0.000 1.167 309 E HN 0.328 nan 8.360 nan 0.000 0.400 310 L N 2.450 123.896 121.223 0.373 0.000 2.362 310 L HA 0.482 4.822 4.340 -0.000 0.000 0.275 310 L C -1.801 174.982 176.870 -0.144 0.000 0.998 310 L CA -0.968 53.926 54.840 0.091 0.000 0.820 310 L CB 1.784 43.716 42.059 -0.211 0.000 1.270 310 L HN 0.660 nan 8.230 nan 0.000 0.415 311 L N 6.300 127.288 121.223 -0.391 0.000 2.349 311 L HA 0.656 4.996 4.340 -0.000 0.000 0.278 311 L C -1.344 175.252 176.870 -0.458 0.000 0.996 311 L CA -0.116 54.313 54.840 -0.685 0.000 0.825 311 L CB 1.381 42.675 42.059 -1.275 0.000 1.243 311 L HN 0.567 nan 8.230 nan 0.000 0.412 312 I N 4.429 124.785 120.570 -0.357 0.000 2.389 312 I HA 0.424 4.593 4.170 -0.000 0.000 0.288 312 I C -0.527 175.349 176.117 -0.402 0.000 0.999 312 I CA -0.494 60.616 61.300 -0.316 0.000 1.129 312 I CB 1.755 39.612 38.000 -0.238 0.000 1.288 312 I HN 0.600 nan 8.210 nan 0.000 0.444 313 E N 7.577 127.558 120.200 -0.365 0.000 2.212 313 E HA 0.707 5.057 4.350 -0.000 0.000 0.268 313 E C -0.775 175.639 176.600 -0.310 0.000 0.902 313 E CA -0.797 55.389 56.400 -0.357 0.000 0.779 313 E CB 2.413 31.927 29.700 -0.311 0.000 1.172 313 E HN 0.505 nan 8.360 nan 0.000 0.409 314 M N 0.045 119.452 119.600 -0.321 0.000 2.575 314 M HA 0.640 5.120 4.480 -0.000 0.000 0.284 314 M C -1.304 174.918 176.300 -0.129 0.000 1.253 314 M CA -0.825 54.355 55.300 -0.200 0.000 0.861 314 M CB 2.572 35.067 32.600 -0.175 0.000 1.733 314 M HN 0.420 nan 8.290 nan 0.000 0.462 315 E N 1.908 122.105 120.200 -0.004 0.000 2.278 315 E HA 0.289 4.639 4.350 -0.000 0.000 0.272 315 E C -1.660 175.008 176.600 0.113 0.000 0.890 315 E CA -0.589 55.840 56.400 0.048 0.000 0.770 315 E CB 2.139 31.796 29.700 -0.072 0.000 1.212 315 E HN 0.803 nan 8.360 nan 0.000 0.415 316 D N 1.993 122.560 120.400 0.279 0.000 2.414 316 D HA 0.004 4.644 4.640 -0.000 0.000 0.251 316 D C 0.454 176.824 176.300 0.116 0.000 1.252 316 D CA -0.232 53.949 54.000 0.302 0.000 0.999 316 D CB 0.343 41.259 40.800 0.193 0.000 1.093 316 D HN 0.520 nan 8.370 nan 0.000 0.515 317 W N -0.995 120.402 121.300 0.161 0.000 3.180 317 W HA 0.202 4.862 4.660 -0.000 0.000 0.254 317 W C 2.132 178.669 176.519 0.030 0.000 1.318 317 W CA -0.159 57.193 57.345 0.013 0.000 1.608 317 W CB -0.093 29.306 29.460 -0.101 0.000 1.124 317 W HN 0.412 nan 8.180 nan 0.000 0.694 318 K N -0.136 120.405 120.400 0.234 0.000 2.379 318 K HA 0.195 4.515 4.320 -0.000 0.000 0.194 318 K C 1.636 178.292 176.600 0.094 0.000 1.031 318 K CA 1.015 57.386 56.287 0.140 0.000 1.037 318 K CB 0.059 32.618 32.500 0.098 0.000 0.824 318 K HN 0.110 nan 8.250 nan 0.000 0.516 319 G N 0.868 109.718 108.800 0.083 0.000 2.238 319 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 319 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 319 G C -0.395 174.545 174.900 0.066 0.000 0.996 319 G CA -0.030 45.099 45.100 0.050 0.000 0.632 319 G HN 0.374 nan 8.290 nan 0.000 0.503 320 D N 1.610 122.083 120.400 0.120 0.000 2.382 320 D HA 0.490 5.130 4.640 -0.000 0.000 0.240 320 D C 0.548 176.967 176.300 0.199 0.000 1.146 320 D CA 0.811 54.913 54.000 0.170 0.000 0.897 320 D CB 0.918 41.874 40.800 0.260 0.000 1.197 320 D HN 0.721 nan 8.370 nan 0.000 0.432 321 K N -1.318 119.116 120.400 0.056 0.000 2.523 321 K HA 0.618 4.938 4.320 -0.000 0.000 0.257 321 K C -0.956 175.418 176.600 -0.377 0.000 0.932 321 K CA -0.964 55.239 56.287 -0.141 0.000 0.812 321 K CB 1.955 34.380 32.500 -0.125 0.000 1.326 321 K HN 0.241 nan 8.250 nan 0.000 0.433 322 V N -1.732 117.773 119.914 -0.681 0.000 3.160 322 V HA 0.746 4.866 4.120 -0.000 0.000 0.310 322 V C -1.218 174.525 176.094 -0.584 0.000 1.181 322 V CA -1.004 60.869 62.300 -0.713 0.000 1.047 322 V CB 1.764 32.891 31.823 -1.160 0.000 1.068 322 V HN 1.066 nan 8.190 nan 0.000 0.441 323 K N 1.122 121.238 120.400 -0.474 0.000 2.480 323 K HA 0.976 5.296 4.320 -0.000 0.000 0.258 323 K C -1.075 175.319 176.600 -0.343 0.000 0.990 323 K CA -0.552 55.484 56.287 -0.418 0.000 0.857 323 K CB 2.494 34.789 32.500 -0.341 0.000 1.384 323 K HN 1.625 nan 8.250 nan 0.000 0.446 324 A N 1.595 124.231 122.820 -0.308 0.000 2.375 324 A HA 0.424 4.743 4.320 -0.000 0.000 0.295 324 A C -1.881 175.598 177.584 -0.174 0.000 1.066 324 A CA -0.644 51.309 52.037 -0.141 0.000 0.722 324 A CB 0.952 20.002 19.000 0.083 0.000 1.206 324 A HN 0.704 nan 8.150 nan 0.000 0.435 325 H N 1.984 120.794 119.070 -0.432 0.000 2.539 325 H HA 0.554 5.110 4.556 -0.000 0.000 0.332 325 H C -1.905 173.206 175.328 -0.362 0.000 1.031 325 H CA -0.746 55.121 56.048 -0.301 0.000 1.206 325 H CB 0.622 30.237 29.762 -0.245 0.000 1.446 325 H HN 0.560 nan 8.280 nan 0.000 0.496 326 Y N 2.601 123.163 120.300 0.437 0.000 2.334 326 Y HA 0.255 4.805 4.550 -0.000 0.000 0.336 326 Y C 1.504 177.618 175.900 0.356 0.000 0.960 326 Y CA -0.376 57.914 58.100 0.316 0.000 1.164 326 Y CB 2.038 40.645 38.460 0.246 0.000 1.155 326 Y HN 0.843 nan 8.280 nan 0.000 0.478 327 G N 2.100 111.101 108.800 0.334 0.000 2.598 327 G HA2 0.168 4.128 3.960 -0.000 0.000 0.215 327 G HA3 0.168 4.128 3.960 -0.000 0.000 0.215 327 G C 0.541 175.725 174.900 0.474 0.000 1.131 327 G CA 0.545 45.870 45.100 0.375 0.000 0.785 327 G HN 0.802 nan 8.290 nan 0.000 0.539 328 G N -0.675 108.368 108.800 0.404 0.000 2.666 328 G HA2 0.510 4.470 3.960 -0.000 0.000 0.303 328 G HA3 0.510 4.470 3.960 -0.000 0.000 0.303 328 G C -1.960 173.178 174.900 0.397 0.000 1.412 328 G CA -0.669 44.638 45.100 0.345 0.000 0.979 328 G HN 0.112 nan 8.290 nan 0.000 0.507 329 F N 1.979 122.015 119.950 0.143 0.000 2.607 329 F HA 0.721 5.248 4.527 -0.000 0.000 0.322 329 F C -0.922 174.894 175.800 0.026 0.000 1.176 329 F CA -0.796 57.239 58.000 0.057 0.000 0.977 329 F CB 2.164 41.212 39.000 0.080 0.000 1.242 329 F HN 0.429 nan 8.300 nan 0.000 0.465 330 T N 5.610 119.888 114.554 -0.459 0.000 3.032 330 T HA 0.606 4.956 4.350 -0.000 0.000 0.312 330 T C -1.553 172.847 174.700 -0.499 0.000 1.078 330 T CA -0.609 61.195 62.100 -0.492 0.000 1.028 330 T CB 1.904 70.664 68.868 -0.179 0.000 1.091 330 T HN 0.357 nan 8.240 nan 0.000 0.457 331 V N 4.028 123.671 119.914 -0.451 0.000 2.487 331 V HA 0.418 4.537 4.120 -0.000 0.000 0.298 331 V C 0.012 176.117 176.094 0.019 0.000 1.028 331 V CA -0.978 61.216 62.300 -0.176 0.000 0.860 331 V CB 1.788 33.546 31.823 -0.109 0.000 0.991 331 V HN 0.746 nan 8.190 nan 0.000 0.427 332 Q N 2.583 122.467 119.800 0.139 0.000 2.544 332 Q HA 0.243 4.583 4.340 -0.000 0.000 0.194 332 Q C 0.248 176.413 176.000 0.275 0.000 1.104 332 Q CA -0.091 55.815 55.803 0.171 0.000 1.131 332 Q CB 0.601 29.445 28.738 0.178 0.000 1.210 332 Q HN 0.985 nan 8.270 nan 0.000 0.639 333 N N -1.484 117.322 118.700 0.176 0.000 2.364 333 N HA 0.046 4.786 4.740 -0.000 0.000 0.264 333 N C 0.686 176.117 175.510 -0.132 0.000 1.263 333 N CA -0.475 52.664 53.050 0.149 0.000 0.959 333 N CB 0.754 39.295 38.487 0.090 0.000 1.204 333 N HN 0.580 nan 8.380 nan 0.000 0.550 334 E N -0.334 119.699 120.200 -0.278 0.000 2.097 334 E HA -0.320 4.030 4.350 -0.000 0.000 0.196 334 E C 1.880 178.332 176.600 -0.246 0.000 1.000 334 E CA 1.534 57.595 56.400 -0.566 0.000 0.804 334 E CB -0.340 29.306 29.700 -0.089 0.000 0.740 334 E HN 0.698 nan 8.360 nan 0.000 0.454 335 A N 1.147 123.905 122.820 -0.104 0.000 1.908 335 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 335 A C 1.763 179.308 177.584 -0.066 0.000 1.181 335 A CA 1.555 53.553 52.037 -0.064 0.000 0.627 335 A CB -0.451 18.535 19.000 -0.023 0.000 0.818 335 A HN 0.307 nan 8.150 nan 0.000 0.445 336 N N -0.093 118.596 118.700 -0.019 0.000 2.322 336 N HA 0.062 4.802 4.740 -0.000 0.000 0.216 336 N C -0.667 174.926 175.510 0.139 0.000 1.144 336 N CA 0.232 53.328 53.050 0.076 0.000 0.830 336 N CB 0.090 38.673 38.487 0.160 0.000 1.034 336 N HN 0.427 nan 8.380 nan 0.000 0.484 337 K N 0.211 120.598 120.400 -0.022 0.000 3.035 337 K HA -0.229 4.090 4.320 -0.000 0.000 0.262 337 K C -0.872 176.013 176.600 0.474 0.000 1.024 337 K CA 0.299 56.657 56.287 0.117 0.000 0.748 337 K CB -1.920 30.496 32.500 -0.140 0.000 1.247 337 K HN 0.289 nan 8.250 nan 0.000 0.482 338 Y N -1.731 118.835 120.300 0.443 0.000 3.225 338 Y HA -0.299 4.251 4.550 -0.000 0.000 0.211 338 Y C 0.864 177.124 175.900 0.600 0.000 1.223 338 Y CA 1.343 59.706 58.100 0.438 0.000 1.284 338 Y CB -2.282 36.389 38.460 0.353 0.000 1.367 338 Y HN 0.523 nan 8.280 nan 0.000 0.566 339 Q N 1.037 121.196 119.800 0.599 0.000 2.263 339 Q HA 0.247 4.587 4.340 -0.000 0.000 0.289 339 Q C 0.259 176.307 176.000 0.080 0.000 1.061 339 Q CA 0.011 56.024 55.803 0.350 0.000 0.927 339 Q CB 0.463 29.326 28.738 0.208 0.000 1.154 339 Q HN 0.606 nan 8.270 nan 0.000 0.378 340 I N 2.797 123.245 120.570 -0.202 0.000 2.488 340 I HA 0.312 4.482 4.170 -0.000 0.000 0.299 340 I C -1.003 174.948 176.117 -0.276 0.000 0.984 340 I CA -0.236 60.780 61.300 -0.473 0.000 1.250 340 I CB 1.368 38.630 38.000 -1.230 0.000 1.389 340 I HN 0.598 nan 8.210 nan 0.000 0.488 341 S N 6.398 121.982 115.700 -0.193 0.000 2.677 341 S HA 0.564 5.034 4.470 -0.000 0.000 0.283 341 S C -0.841 173.760 174.600 0.001 0.000 1.159 341 S CA -0.642 57.504 58.200 -0.090 0.000 1.001 341 S CB 1.704 64.869 63.200 -0.058 0.000 1.032 341 S HN 0.560 nan 8.310 nan 0.000 0.487 342 V N 0.997 120.919 119.914 0.013 0.000 3.102 342 V HA 0.994 5.114 4.120 -0.000 0.000 0.312 342 V C -0.930 175.263 176.094 0.165 0.000 1.135 342 V CA -1.149 61.205 62.300 0.090 0.000 1.022 342 V CB 1.805 33.534 31.823 -0.157 0.000 1.056 342 V HN 1.047 nan 8.190 nan 0.000 0.436 343 N N -0.764 118.120 118.700 0.306 0.000 3.348 343 N HA 0.407 5.147 4.740 -0.000 0.000 0.233 343 N C -1.289 174.425 175.510 0.339 0.000 1.440 343 N CA -0.824 52.406 53.050 0.301 0.000 0.887 343 N CB 0.919 39.513 38.487 0.178 0.000 1.410 343 N HN 0.829 nan 8.380 nan 0.000 0.502 344 K N -1.184 119.363 120.400 0.245 0.000 3.585 344 K HA -0.266 4.054 4.320 -0.000 0.000 0.275 344 K C -1.387 175.287 176.600 0.123 0.000 1.026 344 K CA 0.390 56.773 56.287 0.159 0.000 0.800 344 K CB -1.746 30.826 32.500 0.119 0.000 1.401 344 K HN 0.544 nan 8.250 nan 0.000 0.453 345 Y N 2.136 122.432 120.300 -0.006 0.000 2.300 345 Y HA 0.394 4.944 4.550 -0.000 0.000 0.328 345 Y C 0.345 176.145 175.900 -0.167 0.000 1.270 345 Y CA -0.190 57.758 58.100 -0.254 0.000 1.352 345 Y CB 0.848 39.129 38.460 -0.299 0.000 1.286 345 Y HN 0.337 nan 8.280 nan 0.000 0.536 346 R N 2.990 122.571 120.500 -1.532 0.000 2.764 346 R HA 0.672 5.012 4.340 -0.000 0.000 0.250 346 R C -1.222 174.425 176.300 -1.088 0.000 1.122 346 R CA -0.489 54.962 56.100 -1.082 0.000 1.022 346 R CB 0.890 30.912 30.300 -0.463 0.000 1.266 346 R HN 1.154 nan 8.270 nan 0.000 0.454 347 G N 0.117 108.485 108.800 -0.720 0.000 2.333 347 G HA2 0.262 4.222 3.960 -0.000 0.000 0.288 347 G HA3 0.262 4.222 3.960 -0.000 0.000 0.288 347 G C -0.080 174.741 174.900 -0.131 0.000 1.286 347 G CA -0.192 44.688 45.100 -0.367 0.000 0.865 347 G HN 0.686 nan 8.290 nan 0.000 0.506 348 T N -2.000 112.474 114.554 -0.133 0.000 2.985 348 T HA 0.654 5.004 4.350 -0.000 0.000 0.254 348 T C 1.216 175.831 174.700 -0.142 0.000 1.021 348 T CA 1.520 63.547 62.100 -0.122 0.000 0.957 348 T CB 0.441 69.193 68.868 -0.193 0.000 1.047 348 T HN 1.552 nan 8.240 nan 0.000 0.511 349 A N 1.167 123.907 122.820 -0.135 0.000 2.388 349 A HA 0.841 5.161 4.320 -0.000 0.000 0.280 349 A C 0.762 178.522 177.584 0.292 0.000 1.377 349 A CA -0.284 51.706 52.037 -0.078 0.000 0.863 349 A CB -0.281 18.520 19.000 -0.332 0.000 1.416 349 A HN 0.515 nan 8.150 nan 0.000 0.517 350 G N -1.231 107.897 108.800 0.547 0.000 2.434 350 G HA2 0.415 4.375 3.960 -0.000 0.000 0.330 350 G HA3 0.415 4.375 3.960 -0.000 0.000 0.330 350 G C -0.194 174.819 174.900 0.187 0.000 1.155 350 G CA -0.576 44.713 45.100 0.315 0.000 0.917 350 G HN 0.780 nan 8.290 nan 0.000 0.493 351 N N 0.904 119.390 118.700 -0.358 0.000 3.103 351 N HA 0.255 4.995 4.740 -0.000 0.000 0.305 351 N C 1.669 177.139 175.510 -0.067 0.000 1.232 351 N CA 0.108 52.868 53.050 -0.483 0.000 1.190 351 N CB 0.104 38.101 38.487 -0.817 0.000 1.461 351 N HN 0.478 nan 8.380 nan 0.000 0.538 352 A N 2.346 125.144 122.820 -0.036 0.000 1.933 352 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 352 A C 1.974 179.532 177.584 -0.043 0.000 1.175 352 A CA 0.917 52.784 52.037 -0.282 0.000 0.628 352 A CB -0.287 18.064 19.000 -1.083 0.000 0.814 352 A HN 0.620 nan 8.150 nan 0.000 0.444 353 L N -1.834 119.430 121.223 0.070 0.000 2.093 353 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 353 L C 2.675 179.600 176.870 0.091 0.000 1.085 353 L CA 1.526 56.428 54.840 0.104 0.000 0.755 353 L CB -0.487 41.492 42.059 -0.133 0.000 0.904 353 L HN 0.414 nan 8.230 nan 0.000 0.435 354 M N -1.338 118.328 119.600 0.111 0.000 2.552 354 M HA 0.005 4.485 4.480 -0.000 0.000 0.264 354 M C 0.935 177.253 176.300 0.030 0.000 1.159 354 M CA 0.828 56.177 55.300 0.081 0.000 1.176 354 M CB 0.152 32.844 32.600 0.152 0.000 1.327 354 M HN 0.012 nan 8.290 nan 0.000 0.481 355 D N 0.310 120.712 120.400 0.003 0.000 2.379 355 D HA 0.258 4.898 4.640 -0.000 0.000 0.208 355 D C 0.912 177.186 176.300 -0.043 0.000 1.065 355 D CA 0.652 54.637 54.000 -0.025 0.000 0.848 355 D CB 0.371 41.144 40.800 -0.044 0.000 0.949 355 D HN 0.358 nan 8.370 nan 0.000 0.509 356 G N 1.098 109.869 108.800 -0.048 0.000 2.877 356 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.279 356 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.279 356 G C 0.188 175.033 174.900 -0.090 0.000 1.431 356 G CA -0.485 44.567 45.100 -0.080 0.000 0.883 356 G HN 0.467 nan 8.290 nan 0.000 0.547 357 A N -0.053 122.703 122.820 -0.107 0.000 2.546 357 A HA 0.556 4.876 4.320 -0.000 0.000 0.243 357 A C 1.804 179.350 177.584 -0.062 0.000 1.063 357 A CA 1.322 53.301 52.037 -0.098 0.000 0.757 357 A CB 0.096 19.026 19.000 -0.117 0.000 0.991 357 A HN 2.360 nan 8.150 nan 0.000 0.503 358 S N 1.741 117.419 115.700 -0.037 0.000 2.481 358 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 358 S C 1.331 175.922 174.600 -0.015 0.000 0.996 358 S CA 1.207 59.397 58.200 -0.016 0.000 0.942 358 S CB -0.208 62.999 63.200 0.011 0.000 0.768 358 S HN 0.763 nan 8.310 nan 0.000 0.520 359 Q N 0.937 120.723 119.800 -0.022 0.000 2.230 359 Q HA 0.319 4.659 4.340 -0.000 0.000 0.202 359 Q C 0.483 176.465 176.000 -0.029 0.000 0.963 359 Q CA 0.558 56.349 55.803 -0.021 0.000 0.866 359 Q CB -0.298 28.426 28.738 -0.023 0.000 0.931 359 Q HN 0.586 nan 8.270 nan 0.000 0.452 360 L N 0.008 121.205 121.223 -0.044 0.000 2.399 360 L HA 0.446 4.786 4.340 -0.000 0.000 0.265 360 L C -0.255 176.593 176.870 -0.038 0.000 1.089 360 L CA -0.722 54.090 54.840 -0.047 0.000 0.802 360 L CB 0.714 42.731 42.059 -0.068 0.000 1.180 360 L HN 0.111 nan 8.230 nan 0.000 0.454 361 M N -0.125 119.455 119.600 -0.035 0.000 2.727 361 M HA 0.649 5.129 4.480 -0.000 0.000 0.300 361 M C 0.470 176.752 176.300 -0.029 0.000 1.246 361 M CA 0.075 55.359 55.300 -0.027 0.000 0.835 361 M CB 1.839 34.427 32.600 -0.020 0.000 1.755 361 M HN 0.771 nan 8.290 nan 0.000 0.473 362 G N 0.900 109.686 108.800 -0.023 0.000 2.578 362 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.284 362 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.284 362 G C 0.664 175.548 174.900 -0.027 0.000 1.283 362 G CA 0.564 45.651 45.100 -0.021 0.000 0.944 362 G HN 0.941 nan 8.290 nan 0.000 0.558 363 E N 0.884 121.070 120.200 -0.024 0.000 2.267 363 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 363 E C 1.910 178.484 176.600 -0.043 0.000 0.998 363 E CA 1.860 58.243 56.400 -0.028 0.000 0.830 363 E CB -0.532 29.156 29.700 -0.019 0.000 0.751 363 E HN 0.477 nan 8.360 nan 0.000 0.491 364 N N 1.362 120.034 118.700 -0.047 0.000 2.166 364 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 364 N C 1.829 177.293 175.510 -0.078 0.000 1.019 364 N CA 1.556 54.566 53.050 -0.065 0.000 0.856 364 N CB -0.422 38.030 38.487 -0.059 0.000 0.993 364 N HN 0.357 nan 8.380 nan 0.000 0.426 365 R N 0.419 120.881 120.500 -0.064 0.000 2.055 365 R HA -0.083 4.257 4.340 -0.000 0.000 0.228 365 R C 2.050 178.305 176.300 -0.075 0.000 1.143 365 R CA 1.937 57.995 56.100 -0.070 0.000 0.945 365 R CB -0.620 29.649 30.300 -0.052 0.000 0.841 365 R HN 0.363 nan 8.270 nan 0.000 0.429 366 T N 0.167 114.686 114.554 -0.058 0.000 2.760 366 T HA -0.243 4.107 4.350 -0.000 0.000 0.269 366 T C 1.853 176.511 174.700 -0.070 0.000 1.047 366 T CA 1.818 63.885 62.100 -0.054 0.000 1.139 366 T CB -0.521 68.326 68.868 -0.035 0.000 0.855 366 T HN 0.544 nan 8.240 nan 0.000 0.471 367 M N 1.657 121.210 119.600 -0.079 0.000 2.682 367 M HA 0.208 4.688 4.480 -0.000 0.000 0.235 367 M C 1.448 177.669 176.300 -0.132 0.000 1.114 367 M CA 1.138 56.384 55.300 -0.090 0.000 1.053 367 M CB -0.622 31.924 32.600 -0.090 0.000 1.599 367 M HN 0.319 nan 8.290 nan 0.000 0.520 368 T N -2.168 112.292 114.554 -0.157 0.000 3.132 368 T HA 0.434 4.784 4.350 -0.000 0.000 0.274 368 T C 0.318 174.829 174.700 -0.316 0.000 1.011 368 T CA -0.499 61.463 62.100 -0.231 0.000 0.899 368 T CB -0.215 68.534 68.868 -0.198 0.000 1.089 368 T HN 0.385 nan 8.240 nan 0.000 0.543 369 I N 2.465 122.906 120.570 -0.213 0.000 2.441 369 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 369 I C 1.418 177.413 176.117 -0.204 0.000 1.049 369 I CA -0.649 60.559 61.300 -0.153 0.000 1.381 369 I CB 0.813 38.771 38.000 -0.070 0.000 1.409 369 I HN 0.278 nan 8.210 nan 0.000 0.523 370 H N 3.159 122.235 119.070 0.011 0.000 2.547 370 H HA 0.063 4.619 4.556 -0.000 0.000 0.272 370 H C 0.600 175.880 175.328 -0.081 0.000 0.971 370 H CA -0.005 56.051 56.048 0.013 0.000 1.245 370 H CB 0.130 29.935 29.762 0.071 0.000 1.440 370 H HN 0.519 nan 8.280 nan 0.000 0.540 371 N N 0.857 119.568 118.700 0.017 0.000 2.411 371 N HA -0.033 4.707 4.740 -0.000 0.000 0.261 371 N C 1.251 176.709 175.510 -0.086 0.000 1.248 371 N CA 1.398 54.411 53.050 -0.061 0.000 0.885 371 N CB 0.293 38.763 38.487 -0.028 0.000 1.062 371 N HN 0.566 nan 8.380 nan 0.000 0.471 372 G N 2.457 111.172 108.800 -0.140 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 0.284 175.017 174.900 -0.278 0.000 0.977 372 G CA 0.395 45.387 45.100 -0.179 0.000 0.641 372 G HN 0.521 nan 8.290 nan 0.000 0.533 373 M N -0.251 119.243 119.600 -0.177 0.000 2.163 373 M HA 0.659 5.139 4.480 -0.000 0.000 0.305 373 M C 0.468 176.766 176.300 -0.004 0.000 1.166 373 M CA -0.657 54.576 55.300 -0.111 0.000 1.132 373 M CB -0.215 32.453 32.600 0.113 0.000 1.413 373 M HN -0.010 nan 8.290 nan 0.000 0.478 374 F N -0.170 119.999 119.950 0.364 0.000 2.470 374 F HA 0.425 4.952 4.527 -0.000 0.000 0.329 374 F C -0.035 176.019 175.800 0.424 0.000 1.072 374 F CA -0.893 57.371 58.000 0.442 0.000 0.989 374 F CB 0.609 39.782 39.000 0.287 0.000 1.193 374 F HN 0.260 nan 8.300 nan 0.000 0.481 375 F N 1.911 122.130 119.950 0.449 0.000 2.443 375 F HA 0.443 4.970 4.527 -0.000 0.000 0.353 375 F C 0.085 176.039 175.800 0.256 0.000 1.101 375 F CA -0.122 57.842 58.000 -0.060 0.000 1.226 375 F CB 0.450 39.317 39.000 -0.222 0.000 1.140 375 F HN 0.389 nan 8.300 nan 0.000 0.557 376 S N 2.608 118.138 115.700 -0.284 0.000 2.575 376 S HA 0.612 5.082 4.470 -0.000 0.000 0.278 376 S C -0.435 174.093 174.600 -0.120 0.000 1.139 376 S CA -0.875 57.353 58.200 0.046 0.000 0.954 376 S CB 1.323 64.620 63.200 0.162 0.000 1.054 376 S HN 0.744 nan 8.310 nan 0.000 0.483 377 T N -0.867 113.744 114.554 0.094 0.000 2.937 377 T HA 0.487 4.837 4.350 -0.000 0.000 0.283 377 T C 0.771 175.515 174.700 0.072 0.000 1.012 377 T CA -0.851 61.261 62.100 0.020 0.000 0.997 377 T CB 0.241 69.167 68.868 0.097 0.000 1.136 377 T HN 0.745 nan 8.240 nan 0.000 0.551 378 Y N 0.116 120.454 120.300 0.062 0.000 2.632 378 Y HA 0.179 4.729 4.550 -0.000 0.000 0.301 378 Y C 0.906 176.831 175.900 0.042 0.000 1.172 378 Y CA 0.408 58.528 58.100 0.033 0.000 1.328 378 Y CB -0.602 37.870 38.460 0.020 0.000 1.016 378 Y HN 0.658 nan 8.280 nan 0.000 0.529 379 D N -0.210 120.152 120.400 -0.063 0.000 2.571 379 D HA 0.229 4.869 4.640 -0.000 0.000 0.239 379 D C -0.319 175.962 176.300 -0.033 0.000 1.267 379 D CA -0.346 53.636 54.000 -0.030 0.000 0.823 379 D CB 0.134 40.865 40.800 -0.116 0.000 1.056 379 D HN 0.223 nan 8.370 nan 0.000 0.494 380 R N 1.178 121.676 120.500 -0.004 0.000 3.207 380 R HA 0.140 4.480 4.340 -0.000 0.000 0.238 380 R C -1.973 174.322 176.300 -0.009 0.000 1.724 380 R CA -0.356 55.696 56.100 -0.080 0.000 1.079 380 R CB 0.129 30.323 30.300 -0.177 0.000 1.503 380 R HN -0.087 nan 8.270 nan 0.000 0.471 381 D N 1.239 121.625 120.400 -0.023 0.000 2.358 381 D HA 0.167 4.807 4.640 -0.000 0.000 0.258 381 D C -0.261 176.054 176.300 0.025 0.000 1.223 381 D CA 0.393 54.403 54.000 0.016 0.000 0.886 381 D CB 0.749 41.543 40.800 -0.010 0.000 1.120 381 D HN 0.407 nan 8.370 nan 0.000 0.482 382 N N 2.996 121.761 118.700 0.108 0.000 2.301 382 N HA 0.066 4.806 4.740 -0.000 0.000 0.247 382 N C -1.084 174.595 175.510 0.281 0.000 1.347 382 N CA -0.378 52.768 53.050 0.160 0.000 0.844 382 N CB 0.413 39.009 38.487 0.182 0.000 1.332 382 N HN 0.554 nan 8.380 nan 0.000 0.494 383 D N -1.248 119.297 120.400 0.242 0.000 2.387 383 D HA 0.261 4.901 4.640 -0.000 0.000 0.251 383 D C 1.293 177.756 176.300 0.271 0.000 1.141 383 D CA -0.520 53.653 54.000 0.287 0.000 0.987 383 D CB 0.505 41.483 40.800 0.298 0.000 1.116 383 D HN -0.036 nan 8.370 nan 0.000 0.491 384 G N -0.663 108.288 108.800 0.252 0.000 3.374 384 G HA2 0.008 3.968 3.960 -0.000 0.000 0.252 384 G HA3 0.008 3.968 3.960 -0.000 0.000 0.252 384 G C -0.764 174.294 174.900 0.264 0.000 1.326 384 G CA -0.614 44.611 45.100 0.208 0.000 1.133 384 G HN 0.420 nan 8.290 nan 0.000 0.528 385 W N 1.744 123.078 121.300 0.057 0.000 2.227 385 W HA 0.526 5.186 4.660 -0.000 0.000 0.308 385 W C -0.432 176.105 176.519 0.029 0.000 0.882 385 W CA -2.318 55.047 57.345 0.033 0.000 1.707 385 W CB -0.232 29.240 29.460 0.020 0.000 1.782 385 W HN -0.148 nan 8.180 nan 0.000 0.385 386 L N 5.372 126.728 121.223 0.220 0.000 2.565 386 L HA 0.196 4.536 4.340 -0.000 0.000 0.275 386 L C 0.888 177.744 176.870 -0.024 0.000 1.137 386 L CA 0.866 55.748 54.840 0.070 0.000 0.915 386 L CB -0.069 42.039 42.059 0.083 0.000 1.232 386 L HN 0.228 nan 8.230 nan 0.000 0.473 387 T N 0.109 114.569 114.554 -0.156 0.000 2.648 387 T HA 0.377 4.727 4.350 -0.000 0.000 0.304 387 T C 0.487 175.074 174.700 -0.188 0.000 1.312 387 T CA 0.250 62.218 62.100 -0.220 0.000 1.023 387 T CB 1.541 70.117 68.868 -0.487 0.000 1.612 387 T HN 0.523 nan 8.240 nan 0.000 0.487 388 S N -0.747 114.844 115.700 -0.182 0.000 2.663 388 S HA 0.280 4.750 4.470 -0.000 0.000 0.247 388 S C 0.246 174.759 174.600 -0.146 0.000 1.074 388 S CA -0.130 57.990 58.200 -0.134 0.000 0.955 388 S CB -0.033 63.116 63.200 -0.084 0.000 0.901 388 S HN 0.696 nan 8.310 nan 0.000 0.505 389 D N 4.621 124.912 120.400 -0.181 0.000 2.412 389 D HA 0.137 4.777 4.640 -0.000 0.000 0.257 389 D C -1.101 175.090 176.300 -0.182 0.000 1.217 389 D CA -1.100 52.806 54.000 -0.157 0.000 0.897 389 D CB 1.577 42.283 40.800 -0.155 0.000 1.132 389 D HN 0.156 nan 8.370 nan 0.000 0.493 390 P HA -0.128 nan 4.420 nan 0.000 0.216 390 P C 1.126 178.377 177.300 -0.082 0.000 1.153 390 P CA 0.808 63.852 63.100 -0.093 0.000 0.848 390 P CB 0.362 32.031 31.700 -0.051 0.000 0.787 391 R N 0.060 120.528 120.500 -0.054 0.000 2.189 391 R HA 0.031 4.371 4.340 -0.000 0.000 0.223 391 R C 1.033 177.316 176.300 -0.029 0.000 1.092 391 R CA 0.693 56.785 56.100 -0.013 0.000 0.989 391 R CB -0.233 30.086 30.300 0.031 0.000 0.876 391 R HN 0.271 nan 8.270 nan 0.000 0.457 392 K N 1.888 122.215 120.400 -0.122 0.000 2.222 392 K HA 0.135 4.455 4.320 -0.000 0.000 0.243 392 K C -0.394 175.894 176.600 -0.520 0.000 1.160 392 K CA 0.096 56.258 56.287 -0.208 0.000 1.090 392 K CB 0.686 33.016 32.500 -0.284 0.000 1.694 392 K HN 0.105 nan 8.250 nan 0.000 0.361 393 Q N -0.108 119.643 119.800 -0.082 0.000 2.451 393 Q HA 0.222 4.562 4.340 -0.000 0.000 0.281 393 Q C 0.444 176.603 176.000 0.264 0.000 1.099 393 Q CA -0.846 54.983 55.803 0.043 0.000 0.806 393 Q CB 1.904 30.621 28.738 -0.034 0.000 1.419 393 Q HN 0.437 nan 8.270 nan 0.000 0.427 394 c N -0.098 118.637 118.600 0.225 0.000 2.432 394 c HA -0.133 4.437 4.570 -0.000 0.000 0.277 394 c C 2.746 176.506 174.090 -0.549 0.000 1.249 394 c CA 1.418 57.639 56.329 -0.181 0.000 1.725 394 c CB -0.429 41.877 42.510 -0.339 0.000 2.028 394 c HN 0.949 nan 8.230 nan 0.000 0.477 395 S N 0.495 115.922 115.700 -0.456 0.000 2.338 395 S HA -0.177 4.293 4.470 -0.000 0.000 0.218 395 S C 1.975 176.521 174.600 -0.090 0.000 1.032 395 S CA 1.821 59.865 58.200 -0.259 0.000 0.999 395 S CB -0.334 62.873 63.200 0.012 0.000 0.905 395 S HN 0.469 nan 8.310 nan 0.000 0.439 396 K N 1.382 121.747 120.400 -0.060 0.000 2.360 396 K HA -0.036 4.284 4.320 -0.000 0.000 0.201 396 K C 1.728 178.077 176.600 -0.419 0.000 1.046 396 K CA 1.570 57.763 56.287 -0.157 0.000 0.940 396 K CB -0.252 32.172 32.500 -0.128 0.000 0.748 396 K HN 0.578 nan 8.250 nan 0.000 0.465 397 E N -0.933 119.070 120.200 -0.328 0.000 2.251 397 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 397 E C 0.162 176.724 176.600 -0.063 0.000 0.964 397 E CA 0.435 56.631 56.400 -0.339 0.000 0.868 397 E CB 0.328 29.965 29.700 -0.105 0.000 0.828 397 E HN 0.228 nan 8.360 nan 0.000 0.481 398 D N 0.157 120.523 120.400 -0.058 0.000 2.587 398 D HA 0.191 4.831 4.640 -0.000 0.000 0.233 398 D C 0.758 177.119 176.300 0.101 0.000 1.213 398 D CA 0.463 54.488 54.000 0.043 0.000 0.827 398 D CB 0.850 41.669 40.800 0.031 0.000 1.006 398 D HN 0.256 nan 8.370 nan 0.000 0.490 399 G N 0.094 108.955 108.800 0.102 0.000 3.076 399 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.256 399 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.256 399 G C 0.617 175.636 174.900 0.198 0.000 1.589 399 G CA -0.231 44.953 45.100 0.140 0.000 1.044 399 G HN 0.563 nan 8.290 nan 0.000 0.563 400 G N -0.017 108.929 108.800 0.243 0.000 2.857 400 G HA2 0.723 4.683 3.960 -0.000 0.000 0.217 400 G HA3 0.723 4.683 3.960 -0.000 0.000 0.217 400 G C 0.584 175.540 174.900 0.094 0.000 1.357 400 G CA 0.397 45.666 45.100 0.281 0.000 1.033 400 G HN 1.723 nan 8.290 nan 0.000 0.571 401 G N -1.248 107.316 108.800 -0.393 0.000 2.432 401 G HA2 0.474 4.434 3.960 -0.000 0.000 0.257 401 G HA3 0.474 4.434 3.960 -0.000 0.000 0.257 401 G C -0.890 173.442 174.900 -0.946 0.000 1.238 401 G CA -0.278 44.192 45.100 -1.050 0.000 0.838 401 G HN 0.523 nan 8.290 nan 0.000 0.547 402 W N 2.390 122.655 121.300 -1.726 0.000 2.982 402 W HA 0.263 4.923 4.660 -0.000 0.000 0.344 402 W C -1.342 174.460 176.519 -1.194 0.000 1.215 402 W CA -1.294 55.218 57.345 -1.389 0.000 1.182 402 W CB 1.029 29.707 29.460 -1.304 0.000 1.437 402 W HN 0.447 nan 8.180 nan 0.000 0.570 403 W N 4.544 125.043 121.300 -1.335 0.000 1.864 403 W HA 0.176 4.836 4.660 -0.000 0.000 0.425 403 W C -0.870 175.495 176.519 -0.257 0.000 0.791 403 W CA -0.213 56.782 57.345 -0.583 0.000 1.650 403 W CB -0.873 28.288 29.460 -0.499 0.000 1.791 403 W HN 0.081 nan 8.180 nan 0.000 0.266 404 Y N 1.825 122.220 120.300 0.158 0.000 2.346 404 Y HA -0.019 4.531 4.550 -0.000 0.000 0.330 404 Y C 1.188 177.193 175.900 0.175 0.000 1.178 404 Y CA 0.588 58.850 58.100 0.271 0.000 1.331 404 Y CB 0.482 39.072 38.460 0.217 0.000 1.253 404 Y HN 0.232 nan 8.280 nan 0.000 0.529 405 N N 1.440 120.295 118.700 0.259 0.000 2.129 405 N HA 0.116 4.856 4.740 -0.000 0.000 0.245 405 N C 0.116 175.699 175.510 0.121 0.000 1.262 405 N CA -0.237 52.882 53.050 0.115 0.000 0.910 405 N CB 0.203 38.664 38.487 -0.044 0.000 1.215 405 N HN 0.609 nan 8.380 nan 0.000 0.366 406 R N 0.135 120.639 120.500 0.007 0.000 4.263 406 R HA 0.309 4.649 4.340 -0.000 0.000 0.248 406 R C -0.410 175.773 176.300 -0.196 0.000 1.796 406 R CA 0.105 56.145 56.100 -0.100 0.000 1.518 406 R CB -1.069 29.136 30.300 -0.157 0.000 1.342 406 R HN 0.567 nan 8.270 nan 0.000 0.706 407 c N -1.707 116.890 118.600 -0.005 0.000 0.465 407 c HA -0.181 4.389 4.570 -0.000 0.000 0.030 407 c C -0.632 173.694 174.090 0.393 0.000 0.248 407 c CA 0.247 56.657 56.329 0.135 0.000 0.523 407 c CB -1.255 41.208 42.510 -0.078 0.000 3.212 407 c HN 0.831 nan 8.230 nan 0.000 1.115 408 H N 0.303 119.461 119.070 0.146 0.000 3.014 408 H HA 0.656 5.212 4.556 -0.000 0.000 0.337 408 H C -0.256 175.131 175.328 0.098 0.000 1.320 408 H CA 0.107 56.292 56.048 0.227 0.000 1.128 408 H CB 1.307 31.381 29.762 0.520 0.000 1.862 408 H HN 1.316 nan 8.280 nan 0.000 0.536 409 A N 0.788 123.790 122.820 0.303 0.000 2.226 409 A HA 0.664 4.984 4.320 -0.000 0.000 0.207 409 A C 0.411 178.038 177.584 0.071 0.000 1.293 409 A CA 0.578 52.646 52.037 0.052 0.000 0.968 409 A CB 0.301 19.293 19.000 -0.014 0.000 1.044 409 A HN 1.038 nan 8.150 nan 0.000 0.493 410 A N 0.086 123.078 122.820 0.287 0.000 2.427 410 A HA 0.658 4.978 4.320 -0.000 0.000 0.298 410 A C -1.147 176.238 177.584 -0.333 0.000 1.036 410 A CA -0.478 51.465 52.037 -0.157 0.000 0.701 410 A CB 0.843 19.471 19.000 -0.619 0.000 1.250 410 A HN 0.089 nan 8.150 nan 0.000 0.412 411 N N 2.671 121.119 118.700 -0.420 0.000 2.726 411 N HA 0.371 5.111 4.740 -0.000 0.000 0.253 411 N C -2.568 172.609 175.510 -0.556 0.000 1.530 411 N CA -1.661 50.918 53.050 -0.784 0.000 0.772 411 N CB 1.471 39.485 38.487 -0.788 0.000 1.220 411 N HN 0.176 nan 8.380 nan 0.000 0.508 412 P HA 0.016 nan 4.420 nan 0.000 0.220 412 P C -0.022 177.100 177.300 -0.296 0.000 1.148 412 P CA 1.000 63.880 63.100 -0.367 0.000 0.803 412 P CB 0.293 31.785 31.700 -0.346 0.000 0.782 413 N N -0.723 117.796 118.700 -0.303 0.000 2.376 413 N HA 0.136 4.876 4.740 -0.000 0.000 0.249 413 N C 1.019 176.549 175.510 0.034 0.000 1.140 413 N CA 0.097 53.133 53.050 -0.022 0.000 0.870 413 N CB -0.222 38.438 38.487 0.290 0.000 1.124 413 N HN 0.060 nan 8.380 nan 0.000 0.505 414 G N 0.150 108.902 108.800 -0.080 0.000 2.529 414 G HA2 0.165 4.125 3.960 -0.000 0.000 0.234 414 G HA3 0.165 4.125 3.960 -0.000 0.000 0.234 414 G C 0.128 175.055 174.900 0.046 0.000 1.527 414 G CA -0.393 44.701 45.100 -0.010 0.000 1.062 414 G HN 0.138 nan 8.290 nan 0.000 0.558 415 R N -0.981 119.523 120.500 0.006 0.000 2.393 415 R HA 0.180 4.520 4.340 -0.000 0.000 0.310 415 R C -1.424 174.787 176.300 -0.148 0.000 0.968 415 R CA -0.642 55.407 56.100 -0.085 0.000 0.867 415 R CB 1.818 31.973 30.300 -0.242 0.000 1.124 415 R HN 0.502 nan 8.270 nan 0.000 0.450 416 Y N 3.305 123.510 120.300 -0.158 0.000 2.573 416 Y HA 0.046 4.596 4.550 -0.000 0.000 0.346 416 Y C -0.657 175.195 175.900 -0.079 0.000 1.198 416 Y CA -0.014 58.058 58.100 -0.046 0.000 1.627 416 Y CB -0.204 38.294 38.460 0.064 0.000 1.457 416 Y HN 0.405 nan 8.280 nan 0.000 0.483 417 Y N 4.395 124.558 120.300 -0.227 0.000 2.436 417 Y HA -0.025 4.525 4.550 -0.000 0.000 0.336 417 Y C 0.378 176.124 175.900 -0.258 0.000 1.049 417 Y CA -0.422 57.539 58.100 -0.231 0.000 1.294 417 Y CB 0.277 38.455 38.460 -0.471 0.000 1.179 417 Y HN 0.572 nan 8.280 nan 0.000 0.520 418 W N 4.088 125.308 121.300 -0.133 0.000 2.190 418 W HA 0.345 5.005 4.660 -0.000 0.000 0.330 418 W C 0.788 176.848 176.519 -0.765 0.000 1.299 418 W CA 0.999 58.143 57.345 -0.334 0.000 1.215 418 W CB 1.051 30.460 29.460 -0.085 0.000 1.147 418 W HN 0.819 nan 8.180 nan 0.000 0.563 419 G N 2.442 109.875 108.800 -2.279 0.000 2.268 419 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.240 419 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.240 419 G C 0.986 174.836 174.900 -1.749 0.000 1.010 419 G CA 0.846 44.953 45.100 -1.656 0.000 0.618 419 G HN 1.830 nan 8.290 nan 0.000 0.516 420 G N -0.277 107.550 108.800 -1.621 0.000 4.365 420 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.214 420 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.214 420 G C 0.437 174.882 174.900 -0.758 0.000 1.450 420 G CA 1.208 45.566 45.100 -1.238 0.000 0.937 420 G HN 1.828 nan 8.290 nan 0.000 0.625 421 Q N 1.819 121.316 119.800 -0.505 0.000 2.271 421 Q HA 0.555 4.895 4.340 -0.000 0.000 0.273 421 Q C -0.346 175.646 176.000 -0.013 0.000 1.051 421 Q CA 0.068 55.812 55.803 -0.098 0.000 0.901 421 Q CB 0.090 28.824 28.738 -0.007 0.000 1.174 421 Q HN 1.041 nan 8.270 nan 0.000 0.385 422 Y N -0.008 120.203 120.300 -0.149 0.000 2.644 422 Y HA 0.845 5.395 4.550 -0.000 0.000 0.338 422 Y C -0.947 174.892 175.900 -0.102 0.000 1.119 422 Y CA -0.888 57.084 58.100 -0.214 0.000 1.060 422 Y CB 0.874 38.995 38.460 -0.565 0.000 1.294 422 Y HN 0.549 nan 8.280 nan 0.000 0.472 423 T N -1.937 112.480 114.554 -0.229 0.000 2.901 423 T HA 0.235 4.585 4.350 -0.000 0.000 0.293 423 T C 0.518 174.955 174.700 -0.438 0.000 1.084 423 T CA -0.486 61.301 62.100 -0.521 0.000 1.008 423 T CB 1.125 69.687 68.868 -0.511 0.000 1.170 423 T HN 1.210 nan 8.240 nan 0.000 0.509 424 W N 1.846 122.711 121.300 -0.725 0.000 2.331 424 W HA -0.137 4.523 4.660 -0.000 0.000 0.291 424 W C 0.287 176.767 176.519 -0.065 0.000 1.214 424 W CA 1.854 59.015 57.345 -0.308 0.000 1.228 424 W CB -1.292 27.935 29.460 -0.389 0.000 1.135 424 W HN 0.797 nan 8.180 nan 0.000 0.537 425 D N -0.146 119.483 120.400 -1.284 0.000 2.349 425 D HA -0.046 4.594 4.640 -0.000 0.000 0.224 425 D C 1.837 177.884 176.300 -0.421 0.000 1.029 425 D CA 0.743 54.080 54.000 -1.105 0.000 0.879 425 D CB -0.507 39.450 40.800 -1.406 0.000 0.906 425 D HN 0.203 nan 8.370 nan 0.000 0.528 426 M N -0.004 119.474 119.600 -0.204 0.000 2.740 426 M HA 0.284 4.764 4.480 -0.000 0.000 0.253 426 M C 0.857 177.283 176.300 0.210 0.000 1.341 426 M CA -0.078 55.236 55.300 0.022 0.000 1.176 426 M CB 0.461 33.109 32.600 0.081 0.000 1.310 426 M HN 0.029 nan 8.290 nan 0.000 0.531 427 A N 1.509 124.507 122.820 0.297 0.000 2.520 427 A HA 0.003 4.322 4.320 -0.000 0.000 0.245 427 A C 1.138 178.894 177.584 0.287 0.000 1.072 427 A CA 0.188 52.490 52.037 0.442 0.000 0.761 427 A CB 0.085 19.419 19.000 0.556 0.000 1.004 427 A HN 0.437 nan 8.150 nan 0.000 0.499 428 K N 0.824 121.377 120.400 0.255 0.000 2.286 428 K HA -0.182 4.138 4.320 -0.000 0.000 0.203 428 K C 0.478 176.993 176.600 -0.142 0.000 1.045 428 K CA 1.946 58.270 56.287 0.061 0.000 0.935 428 K CB -0.145 32.400 32.500 0.074 0.000 0.737 428 K HN 0.915 nan 8.250 nan 0.000 0.460 429 H N -2.355 116.825 119.070 0.184 0.000 3.078 429 H HA 0.147 4.703 4.556 -0.000 0.000 0.263 429 H C 0.551 176.021 175.328 0.236 0.000 1.177 429 H CA 0.413 56.568 56.048 0.178 0.000 1.128 429 H CB 1.451 31.303 29.762 0.150 0.000 1.623 429 H HN 0.396 nan 8.280 nan 0.000 0.592 430 G N 2.691 111.722 108.800 0.384 0.000 2.176 430 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.252 430 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.252 430 G C 0.409 175.612 174.900 0.505 0.000 1.024 430 G CA 0.720 46.099 45.100 0.465 0.000 0.755 430 G HN 0.543 nan 8.290 nan 0.000 0.507 431 T N -2.059 112.791 114.554 0.493 0.000 2.907 431 T HA 0.564 4.914 4.350 -0.000 0.000 0.292 431 T C -0.229 174.694 174.700 0.371 0.000 1.043 431 T CA -0.112 62.231 62.100 0.406 0.000 1.003 431 T CB 2.101 71.125 68.868 0.260 0.000 1.084 431 T HN 0.362 nan 8.240 nan 0.000 0.483 432 D N 1.906 122.302 120.400 -0.006 0.000 2.441 432 D HA 0.060 4.700 4.640 -0.000 0.000 0.243 432 D C 0.025 176.458 176.300 0.221 0.000 1.257 432 D CA -0.371 53.513 54.000 -0.194 0.000 1.027 432 D CB 0.189 40.480 40.800 -0.847 0.000 1.084 432 D HN 0.725 nan 8.370 nan 0.000 0.514 433 D N 0.732 121.346 120.400 0.355 0.000 2.342 433 D HA 0.125 4.765 4.640 -0.000 0.000 0.221 433 D C 1.032 177.458 176.300 0.209 0.000 1.101 433 D CA -0.597 53.555 54.000 0.253 0.000 0.837 433 D CB -0.060 40.901 40.800 0.269 0.000 0.938 433 D HN 0.329 nan 8.370 nan 0.000 0.508 434 G N -0.170 108.760 108.800 0.217 0.000 2.563 434 G HA2 0.333 4.293 3.960 -0.000 0.000 0.283 434 G HA3 0.333 4.293 3.960 -0.000 0.000 0.283 434 G C -0.078 174.847 174.900 0.041 0.000 1.309 434 G CA -0.705 44.454 45.100 0.100 0.000 1.022 434 G HN 0.081 nan 8.290 nan 0.000 0.501 435 V N 1.091 121.017 119.914 0.019 0.000 2.242 435 V HA 0.147 4.267 4.120 -0.000 0.000 0.242 435 V C 0.202 176.350 176.094 0.090 0.000 1.240 435 V CA -0.132 62.167 62.300 -0.001 0.000 1.211 435 V CB -0.428 31.392 31.823 -0.006 0.000 1.338 435 V HN 0.331 nan 8.190 nan 0.000 0.499 436 V N 2.797 122.770 119.914 0.098 0.000 2.612 436 V HA 0.470 4.590 4.120 -0.000 0.000 0.301 436 V C -0.235 176.039 176.094 0.300 0.000 1.046 436 V CA -0.724 61.707 62.300 0.218 0.000 0.946 436 V CB 2.412 34.372 31.823 0.229 0.000 1.003 436 V HN 0.870 nan 8.190 nan 0.000 0.459 437 W N 5.327 126.722 121.300 0.159 0.000 2.330 437 W HA 0.322 4.982 4.660 -0.000 0.000 0.286 437 W C 0.441 177.073 176.519 0.189 0.000 1.019 437 W CA -0.669 56.782 57.345 0.176 0.000 1.485 437 W CB 1.472 31.059 29.460 0.212 0.000 1.457 437 W HN 0.657 nan 8.180 nan 0.000 0.359 438 M N 1.489 121.131 119.600 0.071 0.000 2.113 438 M HA -0.344 4.136 4.480 -0.000 0.000 0.255 438 M C 1.744 178.096 176.300 0.088 0.000 1.073 438 M CA 2.098 57.416 55.300 0.030 0.000 1.091 438 M CB -0.554 31.995 32.600 -0.085 0.000 1.309 438 M HN 0.279 nan 8.290 nan 0.000 0.407 439 N N -1.070 117.655 118.700 0.040 0.000 2.405 439 N HA -0.221 4.519 4.740 -0.000 0.000 0.189 439 N C 1.274 177.008 175.510 0.374 0.000 1.021 439 N CA 1.456 54.602 53.050 0.161 0.000 0.891 439 N CB -0.086 38.475 38.487 0.124 0.000 0.955 439 N HN 0.521 nan 8.380 nan 0.000 0.443 440 W N 1.035 122.500 121.300 0.274 0.000 3.008 440 W HA 0.198 4.858 4.660 -0.000 0.000 0.259 440 W C 0.761 177.333 176.519 0.088 0.000 1.045 440 W CA 0.781 58.244 57.345 0.198 0.000 1.814 440 W CB 0.219 29.819 29.460 0.233 0.000 1.089 440 W HN -0.313 nan 8.180 nan 0.000 0.606 441 K N 0.589 120.951 120.400 -0.064 0.000 2.676 441 K HA 0.443 4.763 4.320 -0.000 0.000 0.205 441 K C 0.284 176.829 176.600 -0.091 0.000 1.084 441 K CA 0.406 56.497 56.287 -0.328 0.000 1.057 441 K CB 0.910 32.957 32.500 -0.756 0.000 0.791 441 K HN 0.188 nan 8.250 nan 0.000 0.484 442 G N 1.677 110.477 108.800 0.000 0.000 2.693 442 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.226 442 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.226 442 G C 0.428 175.312 174.900 -0.026 0.000 1.354 442 G CA 0.027 45.125 45.100 -0.003 0.000 0.873 442 G HN 0.271 nan 8.290 nan 0.000 0.562 443 S N -2.026 113.566 115.700 -0.181 0.000 2.540 443 S HA 0.214 4.684 4.470 -0.000 0.000 0.218 443 S C 0.865 175.031 174.600 -0.724 0.000 0.977 443 S CA 0.841 58.790 58.200 -0.417 0.000 0.918 443 S CB 0.086 62.915 63.200 -0.618 0.000 0.806 443 S HN 0.739 nan 8.310 nan 0.000 0.496 444 W N 1.400 122.632 121.300 -0.113 0.000 2.937 444 W HA 0.536 5.196 4.660 -0.000 0.000 0.435 444 W C -0.458 175.969 176.519 -0.153 0.000 0.912 444 W CA -1.014 56.056 57.345 -0.459 0.000 2.209 444 W CB 0.058 29.262 29.460 -0.425 0.000 1.144 444 W HN 0.266 nan 8.180 nan 0.000 0.762 445 Y N 0.861 121.245 120.300 0.139 0.000 2.332 445 Y HA 0.445 4.995 4.550 -0.000 0.000 0.325 445 Y C -0.369 175.698 175.900 0.278 0.000 1.054 445 Y CA -1.138 57.084 58.100 0.204 0.000 1.119 445 Y CB 1.536 40.028 38.460 0.053 0.000 1.168 445 Y HN -0.253 nan 8.280 nan 0.000 0.439 446 S N 7.214 122.910 115.700 -0.008 0.000 2.429 446 S HA 0.510 4.980 4.470 -0.000 0.000 0.302 446 S C -0.208 174.417 174.600 0.042 0.000 1.115 446 S CA -0.879 57.340 58.200 0.031 0.000 1.095 446 S CB 0.100 63.251 63.200 -0.081 0.000 0.987 446 S HN 0.629 nan 8.310 nan 0.000 0.474 447 M N 3.849 123.544 119.600 0.158 0.000 2.240 447 M HA 0.170 4.650 4.480 -0.000 0.000 0.317 447 M C 1.597 177.812 176.300 -0.141 0.000 1.087 447 M CA 0.354 55.741 55.300 0.145 0.000 1.176 447 M CB -0.174 32.520 32.600 0.155 0.000 1.439 447 M HN 0.816 nan 8.290 nan 0.000 0.452 448 R N 0.902 121.084 120.500 -0.531 0.000 2.100 448 R HA 0.067 4.407 4.340 -0.000 0.000 0.220 448 R C -0.176 175.924 176.300 -0.333 0.000 1.091 448 R CA 1.058 56.507 56.100 -1.086 0.000 0.986 448 R CB 0.579 29.820 30.300 -1.766 0.000 0.888 448 R HN 0.578 nan 8.270 nan 0.000 0.444 449 K N 0.408 120.681 120.400 -0.212 0.000 2.468 449 K HA 0.336 4.656 4.320 -0.000 0.000 0.252 449 K C -1.545 175.003 176.600 -0.087 0.000 0.932 449 K CA -0.760 55.458 56.287 -0.115 0.000 0.794 449 K CB 2.386 34.798 32.500 -0.147 0.000 1.241 449 K HN -0.087 nan 8.250 nan 0.000 0.428 450 M N 1.550 121.098 119.600 -0.086 0.000 2.371 450 M HA 0.424 4.904 4.480 -0.000 0.000 0.287 450 M C -1.840 174.385 176.300 -0.124 0.000 1.149 450 M CA -0.037 55.200 55.300 -0.105 0.000 0.929 450 M CB 2.257 34.813 32.600 -0.074 0.000 1.683 450 M HN 0.648 nan 8.290 nan 0.000 0.470 451 S N 4.218 119.831 115.700 -0.144 0.000 2.570 451 S HA 0.897 5.367 4.470 -0.000 0.000 0.270 451 S C -1.264 173.252 174.600 -0.140 0.000 1.149 451 S CA -1.012 57.105 58.200 -0.139 0.000 0.837 451 S CB 1.679 64.783 63.200 -0.159 0.000 1.124 451 S HN 0.819 nan 8.310 nan 0.000 0.465 452 M N 1.705 121.238 119.600 -0.112 0.000 2.165 452 M HA 0.488 4.968 4.480 -0.000 0.000 0.283 452 M C -1.303 174.932 176.300 -0.108 0.000 0.978 452 M CA -0.380 54.858 55.300 -0.104 0.000 0.948 452 M CB 2.372 34.978 32.600 0.009 0.000 1.599 452 M HN 0.661 nan 8.290 nan 0.000 0.450 453 K N 4.086 124.396 120.400 -0.150 0.000 2.371 453 K HA 0.828 5.148 4.320 -0.000 0.000 0.251 453 K C -0.926 175.760 176.600 0.142 0.000 0.934 453 K CA -0.756 55.519 56.287 -0.020 0.000 0.798 453 K CB 2.822 35.239 32.500 -0.139 0.000 1.204 453 K HN 0.702 nan 8.250 nan 0.000 0.427 454 I N -1.838 118.938 120.570 0.344 0.000 3.067 454 I HA 0.710 4.880 4.170 -0.000 0.000 0.312 454 I C -0.798 175.528 176.117 0.347 0.000 1.073 454 I CA -1.101 60.441 61.300 0.403 0.000 1.016 454 I CB 2.244 40.427 38.000 0.306 0.000 1.227 454 I HN 0.578 nan 8.210 nan 0.000 0.456 455 R N 2.417 122.985 120.500 0.112 0.000 2.664 455 R HA 0.485 4.825 4.340 -0.000 0.000 0.260 455 R C -2.996 173.167 176.300 -0.228 0.000 1.062 455 R CA -1.044 54.906 56.100 -0.250 0.000 0.902 455 R CB 2.533 32.287 30.300 -0.911 0.000 1.258 455 R HN 0.424 nan 8.270 nan 0.000 0.465 456 P HA 0.285 nan 4.420 nan 0.000 0.296 456 P C -0.706 176.468 177.300 -0.211 0.000 1.295 456 P CA -0.109 62.916 63.100 -0.126 0.000 0.754 456 P CB 0.365 32.025 31.700 -0.068 0.000 1.311 457 F N -3.089 116.883 119.950 0.036 0.000 2.110 457 F HA 0.415 4.942 4.527 -0.000 0.000 0.213 457 F C 0.857 176.766 175.800 0.182 0.000 1.314 457 F CA -0.038 58.012 58.000 0.082 0.000 1.173 457 F CB -0.289 38.765 39.000 0.090 0.000 2.044 457 F HN 0.247 nan 8.300 nan 0.000 0.118 458 F N -0.155 119.950 119.950 0.257 0.000 1.747 458 F HA 0.302 4.829 4.527 -0.000 0.000 0.270 458 F C -2.000 173.817 175.800 0.027 0.000 1.166 458 F CA -0.086 57.970 58.000 0.092 0.000 1.295 458 F CB -1.254 37.785 39.000 0.067 0.000 1.789 458 F HN 0.134 nan 8.300 nan 0.000 0.368 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 63.023 63.100 -0.128 0.000 0.800 459 P CB 0.000 31.662 31.700 -0.063 0.000 0.726