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 3czd_1_A DATA FIRST_RESID 222 DATA SEQUENCE PDFMSFTSHI DELYESAKKQ SGGKVADYIP QLAKFSPDLW GVSVCTVDGQ DATA SEQUENCE RHSTGDTKVP FCLQSCVKPL KYAIAVNDLG TEYVHRYVGK EPSGLRXXXL DATA SEQUENCE FLNEDDKPHN PMVNAGAIVV TSLIKQGVNN AEKFDYVMQF LNKMAGNEYV DATA SEQUENCE GFSNATFQSE RESGDRNFAI GYYLKEKKCF PEGTDMVGIL DFYFQLCSIE DATA SEQUENCE VTCESASVMA ATLANGGFCP ITGERVLSPE AVRNTLSLMH SCGMYDFSGQ DATA SEQUENCE FAFHVGLPAK SGVAGGILLV VPNVMGMMCW SPPLDKMGNS VKGIHFCHDL DATA SEQUENCE VSLCNFHNYD 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 222 P HA 0.000 nan 4.420 nan 0.000 0.216 222 P C 0.000 177.357 177.300 0.096 0.000 1.155 222 P CA 0.000 63.137 63.100 0.062 0.000 0.800 222 P CB 0.000 31.733 31.700 0.054 0.000 0.726 223 D N 0.010 120.485 120.400 0.126 0.000 2.438 223 D HA 0.281 4.889 4.640 -0.053 0.000 0.257 223 D C 0.311 176.745 176.300 0.222 0.000 1.148 223 D CA -0.673 53.416 54.000 0.149 0.000 0.902 223 D CB 0.309 41.174 40.800 0.108 0.000 1.062 223 D HN 0.043 nan 8.370 nan 0.000 0.518 224 F N 2.894 122.903 119.950 0.098 0.000 2.171 224 F HA -0.103 4.392 4.527 -0.054 0.000 0.300 224 F C 2.008 177.894 175.800 0.143 0.000 1.090 224 F CA 1.101 59.193 58.000 0.152 0.000 1.293 224 F CB 0.133 39.200 39.000 0.112 0.000 1.013 224 F HN 0.370 nan 8.300 nan 0.000 0.486 225 M N -0.912 118.734 119.600 0.077 0.000 2.229 225 M HA -0.205 4.243 4.480 -0.053 0.000 0.264 225 M C 2.411 178.630 176.300 -0.135 0.000 1.063 225 M CA 1.705 56.966 55.300 -0.064 0.000 1.114 225 M CB -0.184 32.431 32.600 0.024 0.000 1.387 225 M HN 0.201 nan 8.290 nan 0.000 0.420 226 S N -0.592 115.079 115.700 -0.048 0.000 2.414 226 S HA -0.103 4.335 4.470 -0.053 0.000 0.227 226 S C 1.673 176.242 174.600 -0.052 0.000 1.022 226 S CA 0.515 58.667 58.200 -0.079 0.000 0.958 226 S CB -0.404 62.798 63.200 0.004 0.000 0.797 226 S HN 0.582 nan 8.310 nan 0.000 0.493 227 F N 2.462 122.356 119.950 -0.094 0.000 2.134 227 F HA -0.014 4.481 4.527 -0.054 0.000 0.299 227 F C 2.346 178.021 175.800 -0.209 0.000 1.097 227 F CA 1.973 59.950 58.000 -0.038 0.000 1.264 227 F CB -1.104 37.879 39.000 -0.029 0.000 1.001 227 F HN 0.146 nan 8.300 nan 0.000 0.479 228 T N -0.351 113.832 114.554 -0.619 0.000 2.720 228 T HA -0.199 4.119 4.350 -0.053 0.000 0.268 228 T C 2.220 176.545 174.700 -0.625 0.000 1.037 228 T CA 1.843 63.393 62.100 -0.917 0.000 1.144 228 T CB -0.436 67.809 68.868 -1.037 0.000 0.864 228 T HN 0.306 nan 8.240 nan 0.000 0.444 229 S N -0.018 115.426 115.700 -0.427 0.000 2.382 229 S HA -0.106 4.332 4.470 -0.053 0.000 0.228 229 S C 1.691 176.130 174.600 -0.269 0.000 1.027 229 S CA 1.170 59.181 58.200 -0.317 0.000 0.991 229 S CB -0.331 62.664 63.200 -0.341 0.000 0.823 229 S HN 0.683 nan 8.310 nan 0.000 0.469 230 H N 0.703 119.652 119.070 -0.203 0.000 2.357 230 H HA 0.046 4.570 4.556 -0.053 0.000 0.301 230 H C 2.040 177.273 175.328 -0.159 0.000 1.082 230 H CA 1.258 57.208 56.048 -0.163 0.000 1.342 230 H CB -0.052 29.611 29.762 -0.164 0.000 1.389 230 H HN 0.208 nan 8.280 nan 0.000 0.511 231 I N 1.249 121.707 120.570 -0.186 0.000 2.194 231 I HA -0.266 3.872 4.170 -0.053 0.000 0.246 231 I C 1.462 177.690 176.117 0.185 0.000 1.093 231 I CA 1.436 62.723 61.300 -0.021 0.000 1.355 231 I CB -0.720 37.183 38.000 -0.162 0.000 1.046 231 I HN 0.361 nan 8.210 nan 0.000 0.413 232 D N 0.536 120.981 120.400 0.075 0.000 2.144 232 D HA -0.151 4.457 4.640 -0.053 0.000 0.200 232 D C 2.140 178.575 176.300 0.224 0.000 0.978 232 D CA 0.962 55.049 54.000 0.145 0.000 0.833 232 D CB -0.117 40.717 40.800 0.056 0.000 0.961 232 D HN 0.458 nan 8.370 nan 0.000 0.470 233 E N 0.324 120.617 120.200 0.154 0.000 2.072 233 E HA -0.085 4.233 4.350 -0.053 0.000 0.191 233 E C 2.383 179.119 176.600 0.227 0.000 0.985 233 E CA 0.400 56.899 56.400 0.165 0.000 0.801 233 E CB -0.050 29.720 29.700 0.117 0.000 0.750 233 E HN 0.245 nan 8.360 nan 0.000 0.452 234 L N 0.173 121.542 121.223 0.243 0.000 2.012 234 L HA -0.229 4.079 4.340 -0.053 0.000 0.210 234 L C 2.580 179.801 176.870 0.585 0.000 1.073 234 L CA 1.446 56.459 54.840 0.288 0.000 0.748 234 L CB -0.633 41.460 42.059 0.056 0.000 0.891 234 L HN 0.224 nan 8.230 nan 0.000 0.431 235 Y N 1.258 121.899 120.300 0.568 0.000 2.102 235 Y HA -0.366 4.152 4.550 -0.053 0.000 0.280 235 Y C 2.586 178.786 175.900 0.499 0.000 1.178 235 Y CA 2.229 60.634 58.100 0.509 0.000 1.146 235 Y CB -0.062 38.482 38.460 0.140 0.000 0.968 235 Y HN 0.127 nan 8.280 nan 0.000 0.504 236 E N -0.458 119.982 120.200 0.400 0.000 2.150 236 E HA -0.146 4.172 4.350 -0.053 0.000 0.193 236 E C 2.488 179.168 176.600 0.133 0.000 0.985 236 E CA 1.193 57.740 56.400 0.245 0.000 0.814 236 E CB -0.372 29.475 29.700 0.245 0.000 0.752 236 E HN 0.423 nan 8.360 nan 0.000 0.466 237 S N -0.568 115.236 115.700 0.172 0.000 2.371 237 S HA -0.047 4.391 4.470 -0.053 0.000 0.224 237 S C 2.113 176.729 174.600 0.028 0.000 1.029 237 S CA 1.144 59.419 58.200 0.125 0.000 0.978 237 S CB -0.322 62.995 63.200 0.194 0.000 0.833 237 S HN 0.316 nan 8.310 nan 0.000 0.466 238 A N 1.585 124.489 122.820 0.140 0.000 1.972 238 A HA -0.086 4.202 4.320 -0.053 0.000 0.219 238 A C 2.155 179.466 177.584 -0.456 0.000 1.169 238 A CA 1.817 53.792 52.037 -0.103 0.000 0.635 238 A CB -0.766 18.349 19.000 0.193 0.000 0.810 238 A HN 0.660 nan 8.150 nan 0.000 0.446 239 K N 0.141 120.352 120.400 -0.314 0.000 2.103 239 K HA -0.173 4.114 4.320 -0.053 0.000 0.207 239 K C 1.563 177.996 176.600 -0.279 0.000 1.048 239 K CA 1.707 57.780 56.287 -0.358 0.000 0.930 239 K CB -0.157 32.272 32.500 -0.119 0.000 0.716 239 K HN 0.483 nan 8.250 nan 0.000 0.444 240 K N 0.184 120.454 120.400 -0.216 0.000 2.504 240 K HA -0.080 4.208 4.320 -0.053 0.000 0.195 240 K C 0.317 176.773 176.600 -0.241 0.000 1.036 240 K CA 0.310 56.488 56.287 -0.181 0.000 0.984 240 K CB 0.164 32.588 32.500 -0.127 0.000 0.788 240 K HN 0.005 nan 8.250 nan 0.000 0.488 241 Q N 0.869 120.457 119.800 -0.354 0.000 2.490 241 Q HA 0.056 4.364 4.340 -0.053 0.000 0.226 241 Q C 0.174 175.980 176.000 -0.323 0.000 1.132 241 Q CA -0.202 55.376 55.803 -0.376 0.000 0.928 241 Q CB 0.848 29.254 28.738 -0.554 0.000 1.299 241 Q HN 0.151 nan 8.270 nan 0.000 0.528 242 S N 0.435 115.995 115.700 -0.234 0.000 2.557 242 S HA 0.304 4.742 4.470 -0.053 0.000 0.223 242 S C 0.913 175.413 174.600 -0.167 0.000 0.969 242 S CA -0.177 57.905 58.200 -0.198 0.000 0.927 242 S CB 0.294 63.406 63.200 -0.148 0.000 0.806 242 S HN 0.500 nan 8.310 nan 0.000 0.489 243 G N 0.388 109.087 108.800 -0.168 0.000 2.683 243 G HA2 0.523 4.451 3.960 -0.053 0.000 0.260 243 G HA3 0.523 4.451 3.960 -0.053 0.000 0.260 243 G C 0.523 175.339 174.900 -0.139 0.000 1.238 243 G CA 0.050 45.069 45.100 -0.136 0.000 0.934 243 G HN 1.412 nan 8.290 nan 0.000 0.534 244 G N -1.181 107.553 108.800 -0.111 0.000 2.603 244 G HA2 0.168 4.096 3.960 -0.053 0.000 0.686 244 G HA3 0.168 4.096 3.960 -0.053 0.000 0.686 244 G C -0.582 174.267 174.900 -0.085 0.000 1.286 244 G CA 0.103 45.141 45.100 -0.103 0.000 0.871 244 G HN 0.903 nan 8.290 nan 0.000 0.568 245 K N -0.328 120.029 120.400 -0.071 0.000 2.471 245 K HA 0.626 4.914 4.320 -0.053 0.000 0.252 245 K C 0.095 176.670 176.600 -0.041 0.000 0.938 245 K CA -0.891 55.366 56.287 -0.050 0.000 0.796 245 K CB 2.007 34.486 32.500 -0.035 0.000 1.161 245 K HN 0.675 nan 8.250 nan 0.000 0.425 246 V N 3.353 123.247 119.914 -0.032 0.000 2.585 246 V HA 0.117 4.205 4.120 -0.053 0.000 0.296 246 V C 0.689 176.790 176.094 0.012 0.000 1.035 246 V CA -0.162 62.130 62.300 -0.014 0.000 1.084 246 V CB 0.752 32.581 31.823 0.009 0.000 0.953 246 V HN 0.934 nan 8.190 nan 0.000 0.483 247 A N 4.035 126.871 122.820 0.027 0.000 2.498 247 A HA 0.381 4.669 4.320 -0.053 0.000 0.239 247 A C 0.602 178.201 177.584 0.025 0.000 1.068 247 A CA 0.255 52.331 52.037 0.066 0.000 0.766 247 A CB -0.052 19.022 19.000 0.125 0.000 1.003 247 A HN 1.065 nan 8.150 nan 0.000 0.497 248 D N -0.220 120.203 120.400 0.038 0.000 2.651 248 D HA -0.006 4.602 4.640 -0.053 0.000 0.280 248 D C 0.213 176.507 176.300 -0.010 0.000 1.496 248 D CA 0.180 54.175 54.000 -0.008 0.000 0.792 248 D CB -1.133 39.679 40.800 0.019 0.000 1.144 248 D HN 0.613 nan 8.370 nan 0.000 0.470 249 Y N 1.208 121.528 120.300 0.033 0.000 2.457 249 Y HA 0.294 4.814 4.550 -0.050 0.000 0.292 249 Y C 0.700 176.619 175.900 0.030 0.000 1.125 249 Y CA -0.493 57.625 58.100 0.029 0.000 1.254 249 Y CB -0.334 38.146 38.460 0.033 0.000 1.012 249 Y HN 0.088 nan 8.280 nan 0.000 0.555 250 I N -3.273 116.971 120.570 -0.543 0.000 2.785 250 I HA 0.488 4.626 4.170 -0.053 0.000 0.302 250 I C -2.423 173.587 176.117 -0.179 0.000 1.069 250 I CA -3.040 58.087 61.300 -0.288 0.000 1.045 250 I CB 2.285 40.097 38.000 -0.312 0.000 1.236 250 I HN -0.396 nan 8.210 nan 0.000 0.429 251 P HA -0.092 nan 4.420 nan 0.000 0.220 251 P C 1.023 178.313 177.300 -0.016 0.000 1.148 251 P CA 1.212 64.285 63.100 -0.044 0.000 0.803 251 P CB 0.132 31.812 31.700 -0.033 0.000 0.782 252 Q N -1.125 118.666 119.800 -0.016 0.000 2.291 252 Q HA -0.022 4.286 4.340 -0.053 0.000 0.205 252 Q C 1.927 178.045 176.000 0.196 0.000 0.970 252 Q CA 1.043 56.882 55.803 0.060 0.000 0.876 252 Q CB -0.766 27.998 28.738 0.044 0.000 0.935 252 Q HN 0.293 nan 8.270 nan 0.000 0.455 253 L N -1.235 120.037 121.223 0.082 0.000 2.221 253 L HA 0.123 4.431 4.340 -0.053 0.000 0.202 253 L C 2.097 179.087 176.870 0.200 0.000 1.074 253 L CA 0.683 55.609 54.840 0.142 0.000 0.795 253 L CB -0.379 41.633 42.059 -0.078 0.000 0.960 253 L HN 0.147 nan 8.230 nan 0.000 0.458 254 A N 0.022 122.887 122.820 0.076 0.000 2.015 254 A HA -0.196 4.092 4.320 -0.053 0.000 0.219 254 A C 2.225 179.857 177.584 0.081 0.000 1.163 254 A CA 1.341 53.414 52.037 0.060 0.000 0.646 254 A CB -0.323 18.683 19.000 0.009 0.000 0.806 254 A HN 0.257 nan 8.150 nan 0.000 0.448 255 K N -1.328 119.116 120.400 0.074 0.000 2.127 255 K HA -0.130 4.158 4.320 -0.053 0.000 0.208 255 K C -0.371 176.228 176.600 -0.003 0.000 1.047 255 K CA 0.779 57.060 56.287 -0.010 0.000 0.927 255 K CB -0.262 32.156 32.500 -0.136 0.000 0.716 255 K HN 0.474 nan 8.250 nan 0.000 0.450 256 F N 0.875 120.845 119.950 0.034 0.000 2.471 256 F HA 0.006 4.501 4.527 -0.053 0.000 0.353 256 F C 1.044 176.847 175.800 0.004 0.000 1.113 256 F CA -0.126 57.907 58.000 0.056 0.000 1.262 256 F CB 0.955 40.019 39.000 0.107 0.000 1.146 256 F HN -0.166 nan 8.300 nan 0.000 0.578 257 S N 4.843 120.641 115.700 0.162 0.000 2.549 257 S HA 0.121 4.559 4.470 -0.053 0.000 0.283 257 S C -1.279 173.329 174.600 0.012 0.000 1.320 257 S CA -1.290 56.948 58.200 0.064 0.000 1.058 257 S CB 0.715 63.941 63.200 0.043 0.000 0.882 257 S HN 0.403 nan 8.310 nan 0.000 0.498 258 P HA 0.004 nan 4.420 nan 0.000 0.226 258 P C 0.196 177.422 177.300 -0.123 0.000 1.153 258 P CA 0.838 63.884 63.100 -0.089 0.000 0.777 258 P CB 0.069 31.723 31.700 -0.077 0.000 0.794 259 D N -0.547 119.806 120.400 -0.078 0.000 2.339 259 D HA 0.084 4.692 4.640 -0.053 0.000 0.217 259 D C 0.852 177.131 176.300 -0.034 0.000 1.050 259 D CA 0.083 54.047 54.000 -0.061 0.000 0.856 259 D CB 0.089 40.876 40.800 -0.022 0.000 0.922 259 D HN 0.244 nan 8.370 nan 0.000 0.518 260 L N 0.840 122.007 121.223 -0.094 0.000 2.455 260 L HA 0.109 4.417 4.340 -0.053 0.000 0.272 260 L C -0.065 176.707 176.870 -0.164 0.000 1.174 260 L CA 0.340 55.095 54.840 -0.143 0.000 0.869 260 L CB 0.619 42.496 42.059 -0.304 0.000 1.130 260 L HN 0.086 nan 8.230 nan 0.000 0.474 261 W N 4.506 125.670 121.300 -0.226 0.000 3.473 261 W HA 0.522 5.150 4.660 -0.053 0.000 0.324 261 W C -1.080 175.534 176.519 0.157 0.000 1.099 261 W CA -0.847 56.410 57.345 -0.147 0.000 1.277 261 W CB 1.577 30.925 29.460 -0.187 0.000 1.216 261 W HN 0.531 nan 8.180 nan 0.000 0.423 262 G N 2.730 111.467 108.800 -0.105 0.000 2.620 262 G HA2 0.696 4.624 3.960 -0.053 0.000 0.301 262 G HA3 0.696 4.624 3.960 -0.053 0.000 0.301 262 G C -2.192 172.410 174.900 -0.497 0.000 1.347 262 G CA -0.605 44.344 45.100 -0.253 0.000 0.971 262 G HN 0.261 nan 8.290 nan 0.000 0.488 263 V N 0.797 120.402 119.914 -0.515 0.000 2.577 263 V HA 0.632 4.720 4.120 -0.053 0.000 0.303 263 V C -0.235 175.728 176.094 -0.218 0.000 1.042 263 V CA -0.720 61.321 62.300 -0.432 0.000 0.872 263 V CB 1.762 33.192 31.823 -0.656 0.000 0.998 263 V HN 0.753 nan 8.190 nan 0.000 0.423 264 S N 3.284 118.938 115.700 -0.077 0.000 2.482 264 S HA 0.768 5.206 4.470 -0.053 0.000 0.303 264 S C -0.516 174.144 174.600 0.100 0.000 1.091 264 S CA -0.575 57.625 58.200 0.001 0.000 1.057 264 S CB 2.046 65.255 63.200 0.015 0.000 1.031 264 S HN 0.450 nan 8.310 nan 0.000 0.485 265 V N 1.832 121.854 119.914 0.181 0.000 2.581 265 V HA 0.585 4.672 4.120 -0.053 0.000 0.303 265 V C -0.458 175.789 176.094 0.255 0.000 1.041 265 V CA -0.674 61.792 62.300 0.277 0.000 0.907 265 V CB 1.567 33.654 31.823 0.441 0.000 0.994 265 V HN 1.010 nan 8.190 nan 0.000 0.442 266 C N 4.794 124.215 119.300 0.202 0.000 2.432 266 C HA 0.680 5.108 4.460 -0.053 0.000 0.334 266 C C 0.626 175.678 174.990 0.102 0.000 1.155 266 C CA -0.215 58.884 59.018 0.134 0.000 1.335 266 C CB 0.413 28.203 27.740 0.085 0.000 1.964 266 C HN 1.105 nan 8.230 nan 0.000 0.444 267 T N 2.287 116.874 114.554 0.056 0.000 2.828 267 T HA 0.238 4.556 4.350 -0.053 0.000 0.290 267 T C 1.220 175.904 174.700 -0.026 0.000 1.019 267 T CA -0.309 61.792 62.100 0.001 0.000 1.031 267 T CB 1.085 69.906 68.868 -0.078 0.000 1.001 267 T HN 0.582 nan 8.240 nan 0.000 0.531 268 V N 1.018 120.911 119.914 -0.035 0.000 2.867 268 V HA -0.081 4.007 4.120 -0.053 0.000 0.260 268 V C 1.697 177.764 176.094 -0.044 0.000 1.099 268 V CA 1.807 64.089 62.300 -0.030 0.000 1.122 268 V CB -0.616 31.186 31.823 -0.034 0.000 0.708 268 V HN 0.867 nan 8.190 nan 0.000 0.490 269 D N -0.440 119.917 120.400 -0.072 0.000 2.340 269 D HA 0.206 4.814 4.640 -0.053 0.000 0.217 269 D C 1.650 177.893 176.300 -0.094 0.000 1.081 269 D CA 0.972 54.922 54.000 -0.084 0.000 0.842 269 D CB 0.809 41.550 40.800 -0.099 0.000 0.934 269 D HN 0.500 nan 8.370 nan 0.000 0.511 270 G N 1.573 110.321 108.800 -0.086 0.000 2.141 270 G HA2 -0.274 3.654 3.960 -0.053 0.000 0.231 270 G HA3 -0.274 3.654 3.960 -0.053 0.000 0.231 270 G C 0.183 175.011 174.900 -0.120 0.000 0.984 270 G CA -0.301 44.754 45.100 -0.074 0.000 0.660 270 G HN 0.329 nan 8.290 nan 0.000 0.525 271 Q N 0.202 119.857 119.800 -0.241 0.000 2.293 271 Q HA 0.660 4.967 4.340 -0.053 0.000 0.251 271 Q C 0.321 176.208 176.000 -0.188 0.000 0.930 271 Q CA -0.122 55.423 55.803 -0.430 0.000 0.893 271 Q CB 0.799 28.846 28.738 -1.151 0.000 1.215 271 Q HN 0.250 nan 8.270 nan 0.000 0.425 272 R N 1.640 122.158 120.500 0.030 0.000 2.621 272 R HA 0.532 4.840 4.340 -0.053 0.000 0.292 272 R C -1.316 175.272 176.300 0.480 0.000 0.969 272 R CA -0.899 55.339 56.100 0.230 0.000 0.887 272 R CB 1.598 31.970 30.300 0.120 0.000 1.180 272 R HN 0.720 nan 8.270 nan 0.000 0.450 273 H N -0.652 118.604 119.070 0.310 0.000 2.954 273 H HA 0.498 5.022 4.556 -0.054 0.000 0.361 273 H C -1.366 173.999 175.328 0.062 0.000 1.122 273 H CA -0.053 56.102 56.048 0.178 0.000 1.217 273 H CB 1.664 31.497 29.762 0.120 0.000 1.776 273 H HN 0.527 nan 8.280 nan 0.000 0.533 274 S N 2.666 118.044 115.700 -0.535 0.000 2.542 274 S HA 0.697 5.135 4.470 -0.053 0.000 0.293 274 S C -1.157 173.063 174.600 -0.632 0.000 1.089 274 S CA -0.690 57.254 58.200 -0.426 0.000 0.961 274 S CB 1.939 64.999 63.200 -0.234 0.000 1.062 274 S HN 0.673 nan 8.310 nan 0.000 0.483 275 T N 1.488 115.725 114.554 -0.528 0.000 3.032 275 T HA 0.734 5.052 4.350 -0.053 0.000 0.312 275 T C 0.306 174.539 174.700 -0.778 0.000 1.078 275 T CA 0.134 61.826 62.100 -0.680 0.000 1.028 275 T CB 1.333 69.717 68.868 -0.807 0.000 1.091 275 T HN 1.197 nan 8.240 nan 0.000 0.457 276 G N 2.811 111.257 108.800 -0.590 0.000 2.488 276 G HA2 -0.176 3.752 3.960 -0.053 0.000 0.237 276 G HA3 -0.176 3.752 3.960 -0.053 0.000 0.237 276 G C -0.945 173.901 174.900 -0.091 0.000 1.209 276 G CA -0.370 44.562 45.100 -0.280 0.000 0.929 276 G HN 0.716 nan 8.290 nan 0.000 0.578 277 D N 2.092 122.520 120.400 0.048 0.000 2.801 277 D HA 0.291 4.899 4.640 -0.053 0.000 0.232 277 D C 1.786 178.209 176.300 0.206 0.000 1.128 277 D CA 0.888 54.987 54.000 0.167 0.000 1.003 277 D CB -0.094 40.878 40.800 0.286 0.000 1.110 277 D HN 0.698 nan 8.370 nan 0.000 0.477 278 T N -2.931 111.658 114.554 0.058 0.000 3.107 278 T HA 0.077 4.395 4.350 -0.053 0.000 0.249 278 T C 1.169 175.866 174.700 -0.006 0.000 1.096 278 T CA 0.044 62.163 62.100 0.031 0.000 1.012 278 T CB 0.255 69.089 68.868 -0.057 0.000 0.977 278 T HN 0.033 nan 8.240 nan 0.000 0.527 279 K N 0.928 121.321 120.400 -0.011 0.000 2.478 279 K HA 0.347 4.635 4.320 -0.053 0.000 0.205 279 K C -0.698 175.832 176.600 -0.117 0.000 1.033 279 K CA -0.187 56.051 56.287 -0.081 0.000 1.091 279 K CB 1.339 33.810 32.500 -0.048 0.000 0.844 279 K HN 0.200 nan 8.250 nan 0.000 0.507 280 V N 3.698 123.586 119.914 -0.043 0.000 2.364 280 V HA 0.203 4.291 4.120 -0.053 0.000 0.272 280 V C -2.337 173.640 176.094 -0.194 0.000 1.036 280 V CA -2.150 60.140 62.300 -0.016 0.000 0.880 280 V CB 0.692 32.669 31.823 0.257 0.000 0.991 280 V HN 0.037 nan 8.190 nan 0.000 0.460 281 P HA 0.396 nan 4.420 nan 0.000 0.271 281 P C -0.867 176.331 177.300 -0.170 0.000 1.218 281 P CA 0.021 62.867 63.100 -0.422 0.000 0.780 281 P CB 0.404 31.884 31.700 -0.367 0.000 0.901 282 F N -0.659 119.059 119.950 -0.386 0.000 2.662 282 F HA 0.613 5.107 4.527 -0.054 0.000 0.312 282 F C -1.336 174.339 175.800 -0.207 0.000 1.113 282 F CA -1.333 56.465 58.000 -0.337 0.000 0.951 282 F CB 0.248 38.735 39.000 -0.856 0.000 1.344 282 F HN 0.152 nan 8.300 nan 0.000 0.462 283 C N 2.816 122.145 119.300 0.049 0.000 2.514 283 C HA 0.334 4.762 4.460 -0.053 0.000 0.392 283 C C 2.082 177.121 174.990 0.082 0.000 1.294 283 C CA -0.390 58.642 59.018 0.022 0.000 1.957 283 C CB 0.112 27.897 27.740 0.075 0.000 2.541 283 C HN 0.933 nan 8.230 nan 0.000 0.569 284 L N 1.876 123.098 121.223 -0.001 0.000 2.043 284 L HA -0.226 4.082 4.340 -0.053 0.000 0.212 284 L C 1.982 178.915 176.870 0.106 0.000 1.075 284 L CA 1.474 56.344 54.840 0.051 0.000 0.752 284 L CB -0.454 41.606 42.059 0.002 0.000 0.891 284 L HN 0.780 nan 8.230 nan 0.000 0.432 285 Q N -1.066 118.789 119.800 0.092 0.000 1.802 285 Q HA -0.362 3.946 4.340 -0.053 0.000 0.387 285 Q C 1.474 177.521 176.000 0.079 0.000 0.822 285 Q CA 1.906 57.774 55.803 0.108 0.000 0.840 285 Q CB -1.422 27.419 28.738 0.172 0.000 3.553 285 Q HN 0.338 nan 8.270 nan 0.000 0.735 286 S N -0.135 115.637 115.700 0.121 0.000 2.507 286 S HA -0.073 4.365 4.470 -0.053 0.000 0.235 286 S C 1.685 176.306 174.600 0.036 0.000 0.988 286 S CA 0.855 59.107 58.200 0.088 0.000 0.944 286 S CB -0.337 62.940 63.200 0.128 0.000 0.762 286 S HN 0.483 nan 8.310 nan 0.000 0.526 287 C N 0.205 119.537 119.300 0.053 0.000 2.419 287 C HA 0.036 4.464 4.460 -0.053 0.000 0.283 287 C C 2.489 177.489 174.990 0.017 0.000 1.373 287 C CA 0.124 59.165 59.018 0.039 0.000 1.781 287 C CB -1.423 26.368 27.740 0.084 0.000 1.886 287 C HN 0.474 nan 8.230 nan 0.000 0.520 288 V N 0.842 120.760 119.914 0.005 0.000 2.809 288 V HA -0.141 3.947 4.120 -0.053 0.000 0.256 288 V C 2.328 178.410 176.094 -0.020 0.000 1.080 288 V CA 1.650 63.937 62.300 -0.022 0.000 1.102 288 V CB -0.467 31.328 31.823 -0.047 0.000 0.705 288 V HN 0.567 nan 8.190 nan 0.000 0.475 289 K N 0.883 121.283 120.400 -0.000 0.000 2.020 289 K HA -0.128 4.160 4.320 -0.053 0.000 0.212 289 K C -0.157 176.469 176.600 0.044 0.000 1.050 289 K CA 2.037 58.337 56.287 0.023 0.000 0.929 289 K CB -1.431 31.085 32.500 0.027 0.000 0.714 289 K HN 0.489 nan 8.250 nan 0.000 0.443 290 P HA -0.158 nan 4.420 nan 0.000 0.218 290 P C 1.347 178.698 177.300 0.085 0.000 1.149 290 P CA 1.364 64.511 63.100 0.079 0.000 0.817 290 P CB -0.057 31.668 31.700 0.042 0.000 0.785 291 L N 0.298 121.528 121.223 0.011 0.000 2.072 291 L HA -0.102 4.206 4.340 -0.053 0.000 0.205 291 L C 2.781 179.580 176.870 -0.119 0.000 1.079 291 L CA 1.678 56.484 54.840 -0.056 0.000 0.752 291 L CB -0.980 41.041 42.059 -0.065 0.000 0.906 291 L HN 0.063 nan 8.230 nan 0.000 0.436 292 K N -0.565 119.786 120.400 -0.080 0.000 2.167 292 K HA -0.210 4.078 4.320 -0.053 0.000 0.203 292 K C 2.256 178.822 176.600 -0.058 0.000 1.052 292 K CA 1.080 57.302 56.287 -0.108 0.000 0.956 292 K CB -0.628 31.811 32.500 -0.101 0.000 0.735 292 K HN 0.136 nan 8.250 nan 0.000 0.451 293 Y N 2.284 122.531 120.300 -0.088 0.000 2.128 293 Y HA -0.190 4.329 4.550 -0.051 0.000 0.284 293 Y C 2.459 178.314 175.900 -0.075 0.000 1.154 293 Y CA 1.652 59.714 58.100 -0.063 0.000 1.149 293 Y CB -0.515 37.928 38.460 -0.030 0.000 0.976 293 Y HN 0.173 nan 8.280 nan 0.000 0.505 294 A N 0.588 123.302 122.820 -0.176 0.000 1.902 294 A HA -0.170 4.118 4.320 -0.053 0.000 0.217 294 A C 2.335 179.717 177.584 -0.335 0.000 1.181 294 A CA 1.971 53.855 52.037 -0.254 0.000 0.623 294 A CB -1.192 17.737 19.000 -0.117 0.000 0.818 294 A HN 0.586 nan 8.150 nan 0.000 0.443 295 I N -0.203 120.111 120.570 -0.427 0.000 2.151 295 I HA -0.341 3.797 4.170 -0.053 0.000 0.243 295 I C 2.973 178.926 176.117 -0.273 0.000 1.080 295 I CA 1.253 62.203 61.300 -0.583 0.000 1.339 295 I CB -0.367 37.218 38.000 -0.693 0.000 1.039 295 I HN 0.382 nan 8.210 nan 0.000 0.409 296 A N 0.234 122.921 122.820 -0.222 0.000 1.898 296 A HA -0.127 4.161 4.320 -0.053 0.000 0.216 296 A C 2.401 179.891 177.584 -0.157 0.000 1.181 296 A CA 1.613 53.568 52.037 -0.136 0.000 0.620 296 A CB -0.876 18.060 19.000 -0.107 0.000 0.819 296 A HN 0.247 nan 8.150 nan 0.000 0.442 297 V N 0.702 120.435 119.914 -0.301 0.000 2.427 297 V HA -0.242 3.846 4.120 -0.053 0.000 0.248 297 V C 2.371 178.395 176.094 -0.116 0.000 1.051 297 V CA 2.209 64.368 62.300 -0.236 0.000 1.048 297 V CB -1.159 30.440 31.823 -0.372 0.000 0.666 297 V HN 0.773 nan 8.190 nan 0.000 0.456 298 N N 0.623 119.253 118.700 -0.116 0.000 2.069 298 N HA -0.197 4.511 4.740 -0.053 0.000 0.191 298 N C 1.441 176.963 175.510 0.020 0.000 1.031 298 N CA 1.987 55.023 53.050 -0.024 0.000 0.852 298 N CB -0.125 38.375 38.487 0.022 0.000 1.018 298 N HN 0.436 nan 8.380 nan 0.000 0.423 299 D N -0.813 119.602 120.400 0.025 0.000 2.213 299 D HA 0.044 4.652 4.640 -0.053 0.000 0.205 299 D C 1.412 177.691 176.300 -0.034 0.000 0.961 299 D CA 0.779 54.800 54.000 0.035 0.000 0.853 299 D CB 0.182 41.023 40.800 0.067 0.000 0.967 299 D HN 0.361 nan 8.370 nan 0.000 0.496 300 L N -1.061 120.133 121.223 -0.047 0.000 2.749 300 L HA 0.354 4.662 4.340 -0.053 0.000 0.242 300 L C 0.827 177.701 176.870 0.007 0.000 1.103 300 L CA 0.015 54.806 54.840 -0.083 0.000 0.906 300 L CB 0.524 42.530 42.059 -0.088 0.000 1.228 300 L HN 0.004 nan 8.230 nan 0.000 0.517 301 G N 0.167 108.979 108.800 0.020 0.000 2.716 301 G HA2 -0.239 3.689 3.960 -0.053 0.000 0.686 301 G HA3 -0.239 3.689 3.960 -0.053 0.000 0.686 301 G C 0.398 175.358 174.900 0.100 0.000 1.337 301 G CA -0.177 44.955 45.100 0.053 0.000 0.829 301 G HN -0.013 nan 8.290 nan 0.000 0.599 302 T N 0.344 114.963 114.554 0.108 0.000 2.699 302 T HA -0.153 4.165 4.350 -0.053 0.000 0.268 302 T C 2.060 176.912 174.700 0.253 0.000 1.036 302 T CA 1.974 64.195 62.100 0.203 0.000 1.147 302 T CB -0.151 68.823 68.868 0.177 0.000 0.862 302 T HN 0.625 nan 8.240 nan 0.000 0.446 303 E N 0.021 120.329 120.200 0.179 0.000 2.047 303 E HA -0.118 4.200 4.350 -0.053 0.000 0.191 303 E C 2.023 178.719 176.600 0.160 0.000 0.987 303 E CA 0.986 57.478 56.400 0.154 0.000 0.799 303 E CB -0.264 29.502 29.700 0.110 0.000 0.752 303 E HN 0.658 nan 8.360 nan 0.000 0.449 304 Y N 1.098 121.448 120.300 0.083 0.000 2.145 304 Y HA -0.229 4.290 4.550 -0.052 0.000 0.286 304 Y C 2.308 178.313 175.900 0.175 0.000 1.145 304 Y CA 1.810 59.977 58.100 0.113 0.000 1.148 304 Y CB -0.328 38.191 38.460 0.099 0.000 0.981 304 Y HN -0.150 nan 8.280 nan 0.000 0.507 305 V N 0.183 120.225 119.914 0.213 0.000 2.332 305 V HA -0.329 3.759 4.120 -0.053 0.000 0.248 305 V C 1.914 177.960 176.094 -0.081 0.000 1.055 305 V CA 2.306 64.639 62.300 0.055 0.000 1.038 305 V CB -0.769 31.007 31.823 -0.078 0.000 0.651 305 V HN 0.527 nan 8.190 nan 0.000 0.450 306 H N -0.322 118.801 119.070 0.088 0.000 2.539 306 H HA 0.154 4.677 4.556 -0.055 0.000 0.267 306 H C 2.226 177.501 175.328 -0.088 0.000 0.982 306 H CA 0.227 56.295 56.048 0.034 0.000 1.146 306 H CB 0.094 29.889 29.762 0.055 0.000 1.382 306 H HN 0.437 nan 8.280 nan 0.000 0.577 307 R N -0.232 120.175 120.500 -0.154 0.000 2.189 307 R HA -0.100 4.208 4.340 -0.053 0.000 0.223 307 R C 0.844 176.781 176.300 -0.605 0.000 1.092 307 R CA 1.156 56.986 56.100 -0.450 0.000 0.989 307 R CB 0.123 29.953 30.300 -0.783 0.000 0.876 307 R HN 0.368 nan 8.270 nan 0.000 0.457 308 Y N -1.777 118.420 120.300 -0.172 0.000 2.498 308 Y HA 0.255 4.772 4.550 -0.054 0.000 0.259 308 Y C 0.412 176.232 175.900 -0.132 0.000 1.086 308 Y CA -0.263 57.736 58.100 -0.167 0.000 1.287 308 Y CB 1.130 39.477 38.460 -0.188 0.000 1.146 308 Y HN -0.215 nan 8.280 nan 0.000 0.523 309 V N -0.074 119.863 119.914 0.039 0.000 2.888 309 V HA 0.749 4.837 4.120 -0.053 0.000 0.309 309 V C 0.183 176.380 176.094 0.171 0.000 1.114 309 V CA -0.789 61.533 62.300 0.037 0.000 0.940 309 V CB 1.396 33.227 31.823 0.012 0.000 1.021 309 V HN 0.200 nan 8.190 nan 0.000 0.426 310 G N 3.738 112.593 108.800 0.092 0.000 2.570 310 G HA2 0.393 4.320 3.960 -0.053 0.000 0.276 310 G HA3 0.393 4.320 3.960 -0.053 0.000 0.276 310 G C -0.011 174.973 174.900 0.141 0.000 1.346 310 G CA -0.081 45.078 45.100 0.099 0.000 1.034 310 G HN 0.936 nan 8.290 nan 0.000 0.512 311 K N -0.402 120.007 120.400 0.016 0.000 2.826 311 K HA 0.280 4.568 4.320 -0.053 0.000 0.206 311 K C -0.437 176.150 176.600 -0.020 0.000 1.116 311 K CA -0.252 56.006 56.287 -0.048 0.000 1.045 311 K CB 0.514 32.880 32.500 -0.224 0.000 0.758 311 K HN 0.750 nan 8.250 nan 0.000 0.465 312 E N 0.049 120.259 120.200 0.018 0.000 2.407 312 E HA 0.354 4.672 4.350 -0.053 0.000 0.279 312 E C -3.190 173.435 176.600 0.041 0.000 1.012 312 E CA -2.474 53.943 56.400 0.028 0.000 0.800 312 E CB 1.377 31.096 29.700 0.031 0.000 1.276 312 E HN -0.230 nan 8.360 nan 0.000 0.452 313 P HA -0.022 nan 4.420 nan 0.000 0.267 313 P C -0.197 177.070 177.300 -0.054 0.000 1.200 313 P CA 0.046 63.148 63.100 0.004 0.000 0.772 313 P CB 0.761 32.470 31.700 0.016 0.000 0.855 314 S N 0.965 116.582 115.700 -0.138 0.000 2.707 314 S HA 0.776 5.214 4.470 -0.053 0.000 0.276 314 S C 0.297 174.861 174.600 -0.060 0.000 1.179 314 S CA -0.669 57.358 58.200 -0.289 0.000 0.992 314 S CB 1.156 64.082 63.200 -0.456 0.000 1.030 314 S HN 0.609 nan 8.310 nan 0.000 0.554 315 G N 0.328 109.132 108.800 0.008 0.000 2.753 315 G HA2 0.579 4.507 3.960 -0.053 0.000 0.282 315 G HA3 0.579 4.507 3.960 -0.053 0.000 0.282 315 G C -1.064 173.844 174.900 0.013 0.000 1.512 315 G CA -0.637 44.480 45.100 0.027 0.000 1.076 315 G HN 0.623 nan 8.290 nan 0.000 0.545 316 L N 0.755 121.972 121.223 -0.011 0.000 2.299 316 L HA 0.661 4.969 4.340 -0.053 0.000 0.268 316 L C 1.018 177.923 176.870 0.058 0.000 1.012 316 L CA -1.256 53.598 54.840 0.024 0.000 0.816 316 L CB 1.611 43.678 42.059 0.013 0.000 1.355 316 L HN 0.466 nan 8.230 nan 0.000 0.457 322 F N 3.400 123.322 119.950 -0.048 0.000 2.817 322 F HA 0.854 5.387 4.527 0.009 0.000 0.317 322 F C -1.965 173.911 175.800 0.126 0.000 1.168 322 F CA -1.656 56.367 58.000 0.039 0.000 0.911 322 F CB 0.868 39.914 39.000 0.077 0.000 1.337 322 F HN 0.331 nan 8.300 nan 0.000 0.464 323 L N 1.669 122.830 121.223 -0.104 0.000 2.286 323 L HA 0.515 4.823 4.340 -0.053 0.000 0.265 323 L C -0.139 176.334 176.870 -0.662 0.000 1.012 323 L CA -1.203 53.420 54.840 -0.362 0.000 0.818 323 L CB 1.773 43.768 42.059 -0.107 0.000 1.337 323 L HN 0.904 nan 8.230 nan 0.000 0.438 324 N N -0.836 117.381 118.700 -0.806 0.000 2.328 324 N HA 0.019 4.727 4.740 -0.053 0.000 0.277 324 N C 0.395 175.770 175.510 -0.224 0.000 1.286 324 N CA -0.188 52.502 53.050 -0.601 0.000 0.949 324 N CB 0.192 38.333 38.487 -0.577 0.000 1.136 324 N HN 0.555 nan 8.380 nan 0.000 0.550 325 E N -1.389 118.744 120.200 -0.112 0.000 2.268 325 E HA -0.112 4.206 4.350 -0.053 0.000 0.195 325 E C -0.249 176.311 176.600 -0.066 0.000 0.995 325 E CA 0.918 57.288 56.400 -0.050 0.000 0.836 325 E CB -0.092 29.599 29.700 -0.015 0.000 0.763 325 E HN 0.534 nan 8.360 nan 0.000 0.491 326 D N 0.667 121.008 120.400 -0.098 0.000 2.336 326 D HA -0.006 4.602 4.640 -0.053 0.000 0.228 326 D C -0.375 175.856 176.300 -0.115 0.000 1.120 326 D CA 0.134 54.076 54.000 -0.096 0.000 0.839 326 D CB 0.074 40.815 40.800 -0.099 0.000 0.932 326 D HN -0.053 nan 8.370 nan 0.000 0.509 327 D N 0.969 121.296 120.400 -0.122 0.000 2.708 327 D HA -0.181 4.427 4.640 -0.053 0.000 0.236 327 D C -0.186 176.019 176.300 -0.157 0.000 1.146 327 D CA 0.933 54.857 54.000 -0.127 0.000 0.662 327 D CB -0.863 39.875 40.800 -0.103 0.000 1.059 327 D HN 0.389 nan 8.370 nan 0.000 0.428 328 K N -0.076 120.206 120.400 -0.197 0.000 2.259 328 K HA 0.515 4.803 4.320 -0.053 0.000 0.249 328 K C -2.559 173.880 176.600 -0.268 0.000 0.942 328 K CA -1.922 54.249 56.287 -0.194 0.000 0.816 328 K CB 1.952 34.358 32.500 -0.156 0.000 1.155 328 K HN -0.204 nan 8.250 nan 0.000 0.428 329 P HA -0.007 nan 4.420 nan 0.000 0.266 329 P C -0.232 176.948 177.300 -0.199 0.000 1.195 329 P CA 0.209 63.195 63.100 -0.191 0.000 0.768 329 P CB 0.411 32.056 31.700 -0.092 0.000 0.838 330 H N 0.995 119.982 119.070 -0.137 0.000 2.387 330 H HA -0.084 4.437 4.556 -0.059 0.000 0.299 330 H C 0.818 176.113 175.328 -0.056 0.000 1.090 330 H CA 1.866 57.843 56.048 -0.118 0.000 1.332 330 H CB -0.111 29.564 29.762 -0.145 0.000 1.386 330 H HN 0.586 nan 8.280 nan 0.000 0.516 331 N N -3.225 115.514 118.700 0.065 0.000 3.046 331 N HA 0.123 4.831 4.740 -0.053 0.000 0.243 331 N C -2.747 172.750 175.510 -0.022 0.000 1.452 331 N CA -1.448 51.612 53.050 0.018 0.000 0.882 331 N CB 1.250 39.738 38.487 0.003 0.000 1.425 331 N HN -0.358 nan 8.380 nan 0.000 0.517 332 P HA -0.011 nan 4.420 nan 0.000 0.234 332 P C 0.475 177.740 177.300 -0.058 0.000 1.167 332 P CA 0.986 64.025 63.100 -0.101 0.000 0.763 332 P CB 0.072 31.590 31.700 -0.303 0.000 0.835 333 M N -1.420 118.144 119.600 -0.060 0.000 2.441 333 M HA 0.100 4.548 4.480 -0.053 0.000 0.244 333 M C 0.867 177.177 176.300 0.016 0.000 1.122 333 M CA -0.041 55.236 55.300 -0.037 0.000 1.041 333 M CB -0.613 31.942 32.600 -0.076 0.000 1.438 333 M HN -0.176 nan 8.290 nan 0.000 0.484 334 V N -0.877 119.063 119.914 0.043 0.000 2.863 334 V HA 0.410 4.498 4.120 -0.053 0.000 0.307 334 V C 1.241 177.385 176.094 0.083 0.000 1.061 334 V CA -0.639 61.712 62.300 0.086 0.000 1.024 334 V CB 0.734 32.615 31.823 0.096 0.000 1.049 334 V HN 0.088 nan 8.190 nan 0.000 0.471 335 N N 2.473 121.234 118.700 0.102 0.000 2.061 335 N HA -0.168 4.540 4.740 -0.053 0.000 0.193 335 N C 1.890 177.360 175.510 -0.065 0.000 1.030 335 N CA 2.227 55.311 53.050 0.057 0.000 0.856 335 N CB -0.797 37.727 38.487 0.061 0.000 1.023 335 N HN 0.969 nan 8.380 nan 0.000 0.424 336 A N 0.331 123.133 122.820 -0.030 0.000 1.892 336 A HA -0.077 4.211 4.320 -0.053 0.000 0.218 336 A C 2.402 179.948 177.584 -0.063 0.000 1.188 336 A CA 2.130 54.135 52.037 -0.053 0.000 0.631 336 A CB -1.285 17.713 19.000 -0.004 0.000 0.822 336 A HN 0.392 nan 8.150 nan 0.000 0.447 337 G N -0.997 107.789 108.800 -0.025 0.000 2.403 337 G HA2 0.092 4.020 3.960 -0.053 0.000 0.216 337 G HA3 0.092 4.020 3.960 -0.053 0.000 0.216 337 G C 1.716 176.619 174.900 0.006 0.000 1.154 337 G CA 1.271 46.361 45.100 -0.017 0.000 0.784 337 G HN 0.810 nan 8.290 nan 0.000 0.538 338 A N 0.741 123.580 122.820 0.032 0.000 1.933 338 A HA 0.080 4.368 4.320 -0.053 0.000 0.218 338 A C 2.367 179.989 177.584 0.062 0.000 1.175 338 A CA 1.120 53.215 52.037 0.097 0.000 0.628 338 A CB -0.322 18.819 19.000 0.234 0.000 0.814 338 A HN 0.372 nan 8.150 nan 0.000 0.444 339 I N -0.523 119.984 120.570 -0.104 0.000 2.226 339 I HA -0.215 3.923 4.170 -0.053 0.000 0.245 339 I C 2.346 178.505 176.117 0.070 0.000 1.100 339 I CA 1.113 62.317 61.300 -0.161 0.000 1.374 339 I CB -0.311 37.499 38.000 -0.316 0.000 1.057 339 I HN 0.155 nan 8.210 nan 0.000 0.413 340 V N 0.359 120.297 119.914 0.040 0.000 2.295 340 V HA -0.245 3.843 4.120 -0.053 0.000 0.246 340 V C 2.463 178.588 176.094 0.052 0.000 1.049 340 V CA 1.616 63.948 62.300 0.053 0.000 1.024 340 V CB -0.468 31.305 31.823 -0.083 0.000 0.648 340 V HN 0.234 nan 8.190 nan 0.000 0.447 341 V N 0.127 120.066 119.914 0.041 0.000 2.324 341 V HA -0.321 3.767 4.120 -0.053 0.000 0.250 341 V C 2.582 178.700 176.094 0.040 0.000 1.060 341 V CA 2.709 65.038 62.300 0.048 0.000 1.042 341 V CB -1.206 30.672 31.823 0.091 0.000 0.650 341 V HN 0.647 nan 8.190 nan 0.000 0.450 342 T N 0.419 114.994 114.554 0.035 0.000 2.759 342 T HA -0.209 4.109 4.350 -0.053 0.000 0.269 342 T C 2.014 176.778 174.700 0.108 0.000 1.042 342 T CA 1.918 64.017 62.100 -0.001 0.000 1.140 342 T CB -0.430 68.406 68.868 -0.054 0.000 0.864 342 T HN 0.741 nan 8.240 nan 0.000 0.455 343 S N 1.217 116.977 115.700 0.100 0.000 2.507 343 S HA 0.067 4.505 4.470 -0.053 0.000 0.235 343 S C 1.862 176.480 174.600 0.030 0.000 0.988 343 S CA 0.538 58.780 58.200 0.071 0.000 0.944 343 S CB -0.632 62.649 63.200 0.135 0.000 0.762 343 S HN 0.508 nan 8.310 nan 0.000 0.526 344 L N 0.108 121.344 121.223 0.022 0.000 2.416 344 L HA 0.417 4.725 4.340 -0.053 0.000 0.216 344 L C 0.618 177.518 176.870 0.050 0.000 1.098 344 L CA 0.066 54.916 54.840 0.017 0.000 0.840 344 L CB -0.259 41.815 42.059 0.024 0.000 0.981 344 L HN 0.257 nan 8.230 nan 0.000 0.462 345 I N 1.159 121.785 120.570 0.093 0.000 2.496 345 I HA -0.012 4.126 4.170 -0.053 0.000 0.285 345 I C 0.652 176.811 176.117 0.070 0.000 1.080 345 I CA -0.225 61.145 61.300 0.117 0.000 1.404 345 I CB 0.566 38.702 38.000 0.226 0.000 1.403 345 I HN 0.048 nan 8.210 nan 0.000 0.539 346 K N 4.273 124.640 120.400 -0.054 0.000 3.311 346 K HA -0.225 4.063 4.320 -0.053 0.000 0.270 346 K C -0.387 176.134 176.600 -0.132 0.000 0.927 346 K CA 0.558 56.732 56.287 -0.188 0.000 0.706 346 K CB -0.941 31.381 32.500 -0.297 0.000 1.418 346 K HN 0.575 nan 8.250 nan 0.000 0.459 347 Q N -0.449 119.292 119.800 -0.098 0.000 2.392 347 Q HA 0.325 4.633 4.340 -0.053 0.000 0.262 347 Q C 1.561 177.506 176.000 -0.092 0.000 1.003 347 Q CA 0.856 56.613 55.803 -0.077 0.000 0.888 347 Q CB 0.637 29.344 28.738 -0.052 0.000 1.260 347 Q HN 0.606 nan 8.270 nan 0.000 0.435 348 G N 0.133 108.884 108.800 -0.082 0.000 2.241 348 G HA2 -0.277 3.651 3.960 -0.053 0.000 0.244 348 G HA3 -0.277 3.651 3.960 -0.053 0.000 0.244 348 G C 0.202 175.050 174.900 -0.087 0.000 0.998 348 G CA 0.158 45.212 45.100 -0.077 0.000 0.621 348 G HN 0.743 nan 8.290 nan 0.000 0.519 349 V N -0.205 119.643 119.914 -0.110 0.000 3.109 349 V HA 0.814 4.901 4.120 -0.053 0.000 0.317 349 V C 0.531 176.549 176.094 -0.126 0.000 1.074 349 V CA -0.601 61.630 62.300 -0.114 0.000 1.033 349 V CB 1.339 33.085 31.823 -0.128 0.000 1.111 349 V HN 0.815 nan 8.190 nan 0.000 0.458 350 N N 1.499 120.130 118.700 -0.115 0.000 2.381 350 N HA 0.164 4.872 4.740 -0.053 0.000 0.254 350 N C 0.407 175.808 175.510 -0.183 0.000 1.264 350 N CA -0.212 52.764 53.050 -0.123 0.000 0.942 350 N CB -0.214 38.221 38.487 -0.087 0.000 1.190 350 N HN 0.638 nan 8.380 nan 0.000 0.495 351 N N -0.371 118.211 118.700 -0.197 0.000 2.166 351 N HA -0.092 4.616 4.740 -0.053 0.000 0.186 351 N C 1.461 176.820 175.510 -0.252 0.000 1.019 351 N CA 1.546 54.411 53.050 -0.308 0.000 0.856 351 N CB -0.729 37.628 38.487 -0.218 0.000 0.993 351 N HN 0.751 nan 8.380 nan 0.000 0.426 352 A N 0.943 123.673 122.820 -0.149 0.000 1.933 352 A HA -0.149 4.139 4.320 -0.053 0.000 0.218 352 A C 2.031 179.594 177.584 -0.035 0.000 1.175 352 A CA 1.440 53.425 52.037 -0.086 0.000 0.628 352 A CB -0.396 18.560 19.000 -0.074 0.000 0.814 352 A HN 0.376 nan 8.150 nan 0.000 0.444 353 E N -0.275 119.881 120.200 -0.074 0.000 2.112 353 E HA -0.129 4.189 4.350 -0.053 0.000 0.190 353 E C 2.022 178.595 176.600 -0.045 0.000 0.979 353 E CA 1.014 57.385 56.400 -0.048 0.000 0.814 353 E CB -0.127 29.532 29.700 -0.069 0.000 0.762 353 E HN 0.580 nan 8.360 nan 0.000 0.460 354 K N 0.530 120.827 120.400 -0.172 0.000 2.032 354 K HA -0.173 4.115 4.320 -0.053 0.000 0.209 354 K C 2.003 178.574 176.600 -0.048 0.000 1.048 354 K CA 1.399 57.541 56.287 -0.242 0.000 0.927 354 K CB -0.303 31.712 32.500 -0.809 0.000 0.712 354 K HN 0.061 nan 8.250 nan 0.000 0.441 355 F N 2.588 122.388 119.950 -0.250 0.000 2.095 355 F HA -0.263 4.231 4.527 -0.054 0.000 0.298 355 F C 1.784 177.596 175.800 0.019 0.000 1.104 355 F CA 1.648 59.650 58.000 0.004 0.000 1.232 355 F CB -0.051 38.874 39.000 -0.124 0.000 0.987 355 F HN 0.037 nan 8.300 nan 0.000 0.475 356 D N -0.762 119.665 120.400 0.045 0.000 2.144 356 D HA -0.245 4.363 4.640 -0.053 0.000 0.199 356 D C 1.923 178.204 176.300 -0.032 0.000 0.984 356 D CA 1.498 55.479 54.000 -0.032 0.000 0.834 356 D CB -0.796 40.023 40.800 0.033 0.000 0.955 356 D HN 0.422 nan 8.370 nan 0.000 0.465 357 Y N 1.730 121.992 120.300 -0.063 0.000 2.097 357 Y HA -0.250 4.268 4.550 -0.054 0.000 0.282 357 Y C 2.267 178.189 175.900 0.036 0.000 1.152 357 Y CA 1.271 59.365 58.100 -0.010 0.000 1.136 357 Y CB -0.487 37.986 38.460 0.021 0.000 0.975 357 Y HN -0.201 nan 8.280 nan 0.000 0.498 358 V N 0.267 120.171 119.914 -0.016 0.000 2.343 358 V HA -0.352 3.736 4.120 -0.053 0.000 0.247 358 V C 2.467 178.434 176.094 -0.212 0.000 1.051 358 V CA 1.976 64.211 62.300 -0.109 0.000 1.036 358 V CB -0.675 31.148 31.823 0.000 0.000 0.654 358 V HN 0.445 nan 8.190 nan 0.000 0.451 359 M N -0.680 118.706 119.600 -0.356 0.000 2.108 359 M HA -0.226 4.222 4.480 -0.053 0.000 0.261 359 M C 2.264 178.439 176.300 -0.208 0.000 1.066 359 M CA 1.835 56.925 55.300 -0.351 0.000 1.107 359 M CB -1.114 31.205 32.600 -0.468 0.000 1.356 359 M HN 0.350 nan 8.290 nan 0.000 0.406 360 Q N -0.985 118.695 119.800 -0.200 0.000 2.167 360 Q HA -0.053 4.254 4.340 -0.053 0.000 0.202 360 Q C 1.855 177.736 176.000 -0.198 0.000 0.970 360 Q CA 1.362 57.052 55.803 -0.188 0.000 0.855 360 Q CB -0.299 28.325 28.738 -0.191 0.000 0.911 360 Q HN 0.448 nan 8.270 nan 0.000 0.438 361 F N -0.261 119.481 119.950 -0.346 0.000 2.146 361 F HA -0.153 4.343 4.527 -0.052 0.000 0.298 361 F C 1.541 177.214 175.800 -0.212 0.000 1.096 361 F CA 0.772 58.581 58.000 -0.320 0.000 1.275 361 F CB 0.187 38.937 39.000 -0.417 0.000 1.008 361 F HN 0.034 nan 8.300 nan 0.000 0.480 362 L N -0.282 120.964 121.223 0.039 0.000 2.093 362 L HA -0.241 4.067 4.340 -0.053 0.000 0.208 362 L C 2.060 178.914 176.870 -0.028 0.000 1.085 362 L CA 0.715 55.549 54.840 -0.009 0.000 0.755 362 L CB -0.816 41.206 42.059 -0.062 0.000 0.904 362 L HN 0.148 nan 8.230 nan 0.000 0.435 363 N N 0.684 119.347 118.700 -0.063 0.000 2.069 363 N HA -0.193 4.515 4.740 -0.053 0.000 0.191 363 N C 1.759 177.233 175.510 -0.060 0.000 1.031 363 N CA 1.352 54.360 53.050 -0.070 0.000 0.852 363 N CB -0.208 38.223 38.487 -0.094 0.000 1.018 363 N HN 0.339 nan 8.380 nan 0.000 0.423 364 K N 0.443 120.795 120.400 -0.079 0.000 2.063 364 K HA -0.025 4.263 4.320 -0.053 0.000 0.208 364 K C 2.132 178.718 176.600 -0.024 0.000 1.048 364 K CA 1.094 57.333 56.287 -0.080 0.000 0.928 364 K CB -0.150 32.252 32.500 -0.163 0.000 0.713 364 K HN 0.199 nan 8.250 nan 0.000 0.442 365 M N -0.143 119.467 119.600 0.017 0.000 2.229 365 M HA -0.114 4.334 4.480 -0.053 0.000 0.264 365 M C 1.967 178.276 176.300 0.016 0.000 1.063 365 M CA 1.339 56.658 55.300 0.032 0.000 1.114 365 M CB -0.025 32.602 32.600 0.046 0.000 1.387 365 M HN 0.126 nan 8.290 nan 0.000 0.420 366 A N -0.227 122.594 122.820 0.003 0.000 2.307 366 A HA 0.407 4.695 4.320 -0.053 0.000 0.218 366 A C 1.422 179.007 177.584 0.001 0.000 1.228 366 A CA 0.486 52.525 52.037 0.003 0.000 0.857 366 A CB -0.807 18.192 19.000 -0.002 0.000 0.897 366 A HN 0.603 nan 8.150 nan 0.000 0.495 367 G N 0.763 109.560 108.800 -0.005 0.000 2.356 367 G HA2 -0.311 3.617 3.960 -0.053 0.000 0.296 367 G HA3 -0.311 3.617 3.960 -0.053 0.000 0.296 367 G C 0.264 175.155 174.900 -0.015 0.000 1.022 367 G CA 0.370 45.465 45.100 -0.008 0.000 0.961 367 G HN 0.760 nan 8.290 nan 0.000 0.510 368 N N -1.479 117.205 118.700 -0.027 0.000 2.753 368 N HA -0.158 4.550 4.740 -0.053 0.000 0.251 368 N C 0.727 176.222 175.510 -0.025 0.000 1.097 368 N CA 1.968 54.997 53.050 -0.035 0.000 0.786 368 N CB -0.743 37.722 38.487 -0.037 0.000 1.137 368 N HN 0.897 nan 8.380 nan 0.000 0.566 369 E N -0.422 119.775 120.200 -0.005 0.000 2.855 369 E HA 0.099 4.417 4.350 -0.053 0.000 0.259 369 E C 0.127 176.748 176.600 0.034 0.000 1.390 369 E CA -0.685 55.729 56.400 0.023 0.000 1.069 369 E CB 0.375 30.099 29.700 0.039 0.000 1.172 369 E HN 0.182 nan 8.360 nan 0.000 0.668 370 Y N 1.029 121.299 120.300 -0.050 0.000 2.815 370 Y HA 0.017 4.535 4.550 -0.054 0.000 0.346 370 Y C -0.840 175.013 175.900 -0.077 0.000 1.267 370 Y CA 0.038 58.101 58.100 -0.060 0.000 1.604 370 Y CB 0.030 38.445 38.460 -0.075 0.000 1.218 370 Y HN -0.009 nan 8.280 nan 0.000 0.527 371 V N 6.695 126.507 119.914 -0.169 0.000 2.524 371 V HA 0.640 4.728 4.120 -0.053 0.000 0.297 371 V C 0.246 176.232 176.094 -0.179 0.000 1.035 371 V CA -0.170 62.080 62.300 -0.083 0.000 0.867 371 V CB 1.132 32.912 31.823 -0.072 0.000 1.004 371 V HN 0.933 nan 8.190 nan 0.000 0.426 372 G N 2.691 111.469 108.800 -0.036 0.000 3.251 372 G HA2 0.834 4.762 3.960 -0.053 0.000 0.248 372 G HA3 0.834 4.762 3.960 -0.053 0.000 0.248 372 G C -1.904 173.148 174.900 0.254 0.000 1.320 372 G CA -0.685 44.434 45.100 0.031 0.000 0.982 372 G HN 0.483 nan 8.290 nan 0.000 0.575 373 F N 0.103 120.108 119.950 0.092 0.000 2.588 373 F HA 0.629 5.123 4.527 -0.054 0.000 0.314 373 F C -0.386 175.485 175.800 0.119 0.000 1.134 373 F CA -1.088 56.993 58.000 0.134 0.000 0.961 373 F CB 2.418 41.526 39.000 0.180 0.000 1.239 373 F HN 0.419 nan 8.300 nan 0.000 0.448 374 S N 4.813 120.156 115.700 -0.596 0.000 2.434 374 S HA 0.185 4.622 4.470 -0.053 0.000 0.318 374 S C 0.710 174.854 174.600 -0.760 0.000 1.062 374 S CA -0.401 57.521 58.200 -0.464 0.000 1.116 374 S CB 0.164 63.254 63.200 -0.182 0.000 0.977 374 S HN 0.845 nan 8.310 nan 0.000 0.480 375 N N 5.337 123.769 118.700 -0.447 0.000 2.142 375 N HA -0.035 4.673 4.740 -0.053 0.000 0.186 375 N C 1.871 177.381 175.510 -0.000 0.000 1.023 375 N CA 1.747 54.737 53.050 -0.100 0.000 0.852 375 N CB -0.295 38.297 38.487 0.174 0.000 0.998 375 N HN 0.677 nan 8.380 nan 0.000 0.424 376 A N -0.567 122.232 122.820 -0.035 0.000 1.908 376 A HA -0.158 4.129 4.320 -0.053 0.000 0.218 376 A C 2.287 179.850 177.584 -0.035 0.000 1.181 376 A CA 2.247 54.267 52.037 -0.027 0.000 0.627 376 A CB -1.319 17.669 19.000 -0.020 0.000 0.818 376 A HN 0.444 nan 8.150 nan 0.000 0.445 377 T N -0.706 113.824 114.554 -0.040 0.000 2.737 377 T HA -0.109 4.209 4.350 -0.053 0.000 0.265 377 T C 1.621 176.346 174.700 0.041 0.000 1.038 377 T CA 1.476 63.571 62.100 -0.008 0.000 1.144 377 T CB -0.409 68.460 68.868 0.002 0.000 0.866 377 T HN 0.514 nan 8.240 nan 0.000 0.434 378 F N 2.638 122.521 119.950 -0.111 0.000 2.069 378 F HA -0.162 4.333 4.527 -0.054 0.000 0.298 378 F C 2.382 178.187 175.800 0.008 0.000 1.113 378 F CA 1.366 59.370 58.000 0.007 0.000 1.214 378 F CB -0.674 38.381 39.000 0.092 0.000 0.978 378 F HN 0.010 nan 8.300 nan 0.000 0.474 379 Q N 0.389 119.980 119.800 -0.348 0.000 2.084 379 Q HA -0.141 4.167 4.340 -0.053 0.000 0.202 379 Q C 2.462 178.292 176.000 -0.284 0.000 0.978 379 Q CA 1.884 57.423 55.803 -0.441 0.000 0.844 379 Q CB -1.011 27.593 28.738 -0.223 0.000 0.898 379 Q HN 0.447 nan 8.270 nan 0.000 0.426 380 S N 1.212 116.814 115.700 -0.163 0.000 2.368 380 S HA -0.142 4.296 4.470 -0.053 0.000 0.224 380 S C 1.878 176.407 174.600 -0.119 0.000 1.029 380 S CA 1.157 59.289 58.200 -0.113 0.000 0.988 380 S CB -0.115 63.042 63.200 -0.071 0.000 0.838 380 S HN 0.292 nan 8.310 nan 0.000 0.462 381 E N 1.908 122.034 120.200 -0.123 0.000 2.085 381 E HA -0.150 4.168 4.350 -0.053 0.000 0.194 381 E C 2.129 178.367 176.600 -0.602 0.000 0.994 381 E CA 1.205 57.522 56.400 -0.138 0.000 0.801 381 E CB -0.189 29.524 29.700 0.023 0.000 0.743 381 E HN 0.416 nan 8.360 nan 0.000 0.453 382 R N 0.401 120.438 120.500 -0.771 0.000 2.090 382 R HA -0.078 4.230 4.340 -0.053 0.000 0.228 382 R C 1.921 178.059 176.300 -0.271 0.000 1.110 382 R CA 1.492 57.072 56.100 -0.866 0.000 0.973 382 R CB -0.171 29.817 30.300 -0.520 0.000 0.869 382 R HN 0.196 nan 8.270 nan 0.000 0.440 383 E N 0.283 120.356 120.200 -0.211 0.000 2.150 383 E HA -0.107 4.211 4.350 -0.053 0.000 0.193 383 E C 1.466 178.031 176.600 -0.058 0.000 0.985 383 E CA 1.582 57.914 56.400 -0.112 0.000 0.814 383 E CB 0.149 29.788 29.700 -0.102 0.000 0.752 383 E HN 0.447 nan 8.360 nan 0.000 0.466 384 S N -0.934 114.746 115.700 -0.034 0.000 2.539 384 S HA 0.133 4.571 4.470 -0.053 0.000 0.221 384 S C 1.219 175.883 174.600 0.106 0.000 0.987 384 S CA -0.091 58.137 58.200 0.046 0.000 0.929 384 S CB 1.012 64.269 63.200 0.096 0.000 0.832 384 S HN 0.126 nan 8.310 nan 0.000 0.492 385 G N 1.395 110.274 108.800 0.131 0.000 3.741 385 G HA2 0.213 4.141 3.960 -0.053 0.000 0.263 385 G HA3 0.213 4.141 3.960 -0.053 0.000 0.263 385 G C 0.330 175.509 174.900 0.464 0.000 1.175 385 G CA -0.352 44.926 45.100 0.296 0.000 1.642 385 G HN 0.326 nan 8.290 nan 0.000 0.644 386 D N 0.671 121.241 120.400 0.283 0.000 2.123 386 D HA -0.152 4.456 4.640 -0.053 0.000 0.196 386 D C 2.255 178.726 176.300 0.284 0.000 0.992 386 D CA 0.740 54.895 54.000 0.258 0.000 0.833 386 D CB 0.151 41.026 40.800 0.125 0.000 0.954 386 D HN 0.421 nan 8.370 nan 0.000 0.455 387 R N 0.609 121.233 120.500 0.206 0.000 2.091 387 R HA -0.111 4.197 4.340 -0.053 0.000 0.238 387 R C 1.863 178.275 176.300 0.185 0.000 1.136 387 R CA 1.101 57.297 56.100 0.159 0.000 0.959 387 R CB 0.072 30.426 30.300 0.090 0.000 0.856 387 R HN 0.089 nan 8.270 nan 0.000 0.437 388 N N -0.189 118.652 118.700 0.235 0.000 2.188 388 N HA -0.136 4.572 4.740 -0.053 0.000 0.184 388 N C 1.563 177.125 175.510 0.087 0.000 1.018 388 N CA 1.137 54.270 53.050 0.137 0.000 0.858 388 N CB -0.263 38.354 38.487 0.216 0.000 0.989 388 N HN 0.162 nan 8.380 nan 0.000 0.426 389 F N 1.604 121.693 119.950 0.231 0.000 2.134 389 F HA -0.084 4.410 4.527 -0.055 0.000 0.299 389 F C 2.418 178.403 175.800 0.308 0.000 1.097 389 F CA 1.027 59.178 58.000 0.252 0.000 1.264 389 F CB -0.422 38.764 39.000 0.310 0.000 1.001 389 F HN 0.011 nan 8.300 nan 0.000 0.479 390 A N 0.393 123.463 122.820 0.417 0.000 1.877 390 A HA -0.163 4.125 4.320 -0.053 0.000 0.216 390 A C 2.228 179.980 177.584 0.280 0.000 1.186 390 A CA 1.695 53.927 52.037 0.324 0.000 0.620 390 A CB -1.086 18.034 19.000 0.199 0.000 0.822 390 A HN 0.379 nan 8.150 nan 0.000 0.443 391 I N -0.301 120.378 120.570 0.181 0.000 2.163 391 I HA -0.236 3.902 4.170 -0.053 0.000 0.243 391 I C 2.758 178.975 176.117 0.167 0.000 1.085 391 I CA 1.206 62.589 61.300 0.138 0.000 1.347 391 I CB -0.795 37.226 38.000 0.035 0.000 1.044 391 I HN 0.407 nan 8.210 nan 0.000 0.408 392 G N 0.003 108.856 108.800 0.088 0.000 2.491 392 G HA2 -0.296 3.632 3.960 -0.053 0.000 0.218 392 G HA3 -0.296 3.632 3.960 -0.053 0.000 0.218 392 G C 1.571 176.544 174.900 0.121 0.000 1.180 392 G CA 0.895 46.030 45.100 0.058 0.000 0.774 392 G HN 0.336 nan 8.290 nan 0.000 0.562 393 Y N -1.273 119.158 120.300 0.218 0.000 2.293 393 Y HA -0.050 4.467 4.550 -0.056 0.000 0.291 393 Y C 2.507 178.519 175.900 0.186 0.000 1.137 393 Y CA 1.186 59.408 58.100 0.204 0.000 1.202 393 Y CB -0.226 38.353 38.460 0.198 0.000 0.990 393 Y HN 0.278 nan 8.280 nan 0.000 0.537 394 Y N 0.194 120.628 120.300 0.223 0.000 2.200 394 Y HA -0.230 4.289 4.550 -0.052 0.000 0.290 394 Y C 1.984 177.913 175.900 0.048 0.000 1.137 394 Y CA 1.424 59.599 58.100 0.124 0.000 1.163 394 Y CB -0.464 38.055 38.460 0.098 0.000 0.988 394 Y HN 0.007 nan 8.280 nan 0.000 0.518 395 L N 0.110 121.367 121.223 0.056 0.000 2.083 395 L HA -0.227 4.081 4.340 -0.053 0.000 0.209 395 L C 2.559 179.325 176.870 -0.175 0.000 1.083 395 L CA 1.714 56.432 54.840 -0.205 0.000 0.752 395 L CB -0.531 41.264 42.059 -0.440 0.000 0.899 395 L HN 0.141 nan 8.230 nan 0.000 0.433 396 K N 0.131 120.605 120.400 0.123 0.000 2.026 396 K HA -0.229 4.059 4.320 -0.053 0.000 0.208 396 K C 2.175 178.819 176.600 0.074 0.000 1.048 396 K CA 1.363 57.783 56.287 0.221 0.000 0.929 396 K CB -0.027 32.617 32.500 0.241 0.000 0.713 396 K HN 0.162 nan 8.250 nan 0.000 0.439 397 E N 0.472 120.681 120.200 0.016 0.000 2.153 397 E HA -0.164 4.154 4.350 -0.053 0.000 0.194 397 E C 1.057 177.576 176.600 -0.133 0.000 0.988 397 E CA 1.010 57.380 56.400 -0.050 0.000 0.811 397 E CB 0.278 29.932 29.700 -0.076 0.000 0.746 397 E HN 0.143 nan 8.360 nan 0.000 0.466 398 K N 0.601 120.861 120.400 -0.233 0.000 2.417 398 K HA 0.024 4.312 4.320 -0.053 0.000 0.196 398 K C 0.144 176.656 176.600 -0.145 0.000 1.023 398 K CA -0.035 56.117 56.287 -0.225 0.000 1.122 398 K CB 0.459 32.763 32.500 -0.327 0.000 0.850 398 K HN -0.024 nan 8.250 nan 0.000 0.521 399 K N -0.804 119.539 120.400 -0.095 0.000 3.167 399 K HA -0.166 4.122 4.320 -0.053 0.000 0.272 399 K C 0.541 177.101 176.600 -0.067 0.000 1.137 399 K CA 0.462 56.727 56.287 -0.036 0.000 0.800 399 K CB -3.003 29.483 32.500 -0.022 0.000 1.253 399 K HN 0.207 nan 8.250 nan 0.000 0.497 400 C N -0.330 118.849 119.300 -0.202 0.000 2.539 400 C HA 0.145 4.573 4.460 -0.053 0.000 0.268 400 C C 1.261 176.121 174.990 -0.216 0.000 1.395 400 C CA -0.141 58.711 59.018 -0.277 0.000 1.757 400 C CB -0.723 26.736 27.740 -0.467 0.000 1.851 400 C HN 0.348 nan 8.230 nan 0.000 0.545 401 F N 1.243 121.221 119.950 0.047 0.000 2.399 401 F HA 0.409 4.907 4.527 -0.050 0.000 0.328 401 F C -1.865 173.957 175.800 0.037 0.000 1.084 401 F CA -2.573 55.425 58.000 -0.003 0.000 1.053 401 F CB 0.022 38.998 39.000 -0.040 0.000 1.209 401 F HN -0.204 nan 8.300 nan 0.000 0.502 402 P HA -0.038 nan 4.420 nan 0.000 0.267 402 P C -0.407 176.972 177.300 0.132 0.000 1.200 402 P CA -0.170 63.000 63.100 0.117 0.000 0.772 402 P CB 0.493 32.175 31.700 -0.030 0.000 0.855 403 E N 1.507 121.785 120.200 0.130 0.000 2.652 403 E HA 0.236 4.554 4.350 -0.053 0.000 0.255 403 E C 1.276 177.906 176.600 0.050 0.000 0.952 403 E CA 0.984 57.436 56.400 0.086 0.000 0.947 403 E CB -1.158 28.589 29.700 0.079 0.000 0.912 403 E HN 0.894 nan 8.360 nan 0.000 0.489 404 G N 3.284 112.103 108.800 0.031 0.000 2.142 404 G HA2 -0.235 3.693 3.960 -0.053 0.000 0.225 404 G HA3 -0.235 3.693 3.960 -0.053 0.000 0.225 404 G C 0.343 175.225 174.900 -0.030 0.000 1.015 404 G CA 0.200 45.301 45.100 0.002 0.000 0.716 404 G HN 0.844 nan 8.290 nan 0.000 0.508 405 T N 0.860 115.385 114.554 -0.049 0.000 2.806 405 T HA 0.437 4.755 4.350 -0.053 0.000 0.290 405 T C -0.115 174.476 174.700 -0.181 0.000 0.966 405 T CA 0.146 62.161 62.100 -0.143 0.000 1.060 405 T CB 1.469 70.199 68.868 -0.230 0.000 0.927 405 T HN 0.311 nan 8.240 nan 0.000 0.485 406 D N 4.166 124.458 120.400 -0.179 0.000 2.393 406 D HA 0.082 4.690 4.640 -0.053 0.000 0.232 406 D C 1.242 177.376 176.300 -0.276 0.000 1.192 406 D CA -0.421 53.479 54.000 -0.166 0.000 0.882 406 D CB 0.446 41.188 40.800 -0.097 0.000 1.038 406 D HN 0.322 nan 8.370 nan 0.000 0.499 407 M N 4.120 123.504 119.600 -0.360 0.000 2.086 407 M HA -0.153 4.295 4.480 -0.053 0.000 0.261 407 M C 0.996 177.085 176.300 -0.351 0.000 1.067 407 M CA 1.548 56.526 55.300 -0.537 0.000 1.116 407 M CB -0.263 32.048 32.600 -0.482 0.000 1.348 407 M HN 0.319 nan 8.290 nan 0.000 0.407 408 V N 0.769 120.556 119.914 -0.212 0.000 2.392 408 V HA -0.216 3.872 4.120 -0.053 0.000 0.249 408 V C 2.669 178.743 176.094 -0.033 0.000 1.059 408 V CA 1.998 64.249 62.300 -0.082 0.000 1.051 408 V CB -1.723 30.145 31.823 0.074 0.000 0.658 408 V HN 0.706 nan 8.190 nan 0.000 0.455 409 G N -0.304 108.470 108.800 -0.042 0.000 2.422 409 G HA2 -0.160 3.768 3.960 -0.053 0.000 0.218 409 G HA3 -0.160 3.768 3.960 -0.053 0.000 0.218 409 G C 1.452 176.355 174.900 0.005 0.000 1.140 409 G CA 0.517 45.617 45.100 0.000 0.000 0.775 409 G HN 0.379 nan 8.290 nan 0.000 0.545 410 I N 0.857 121.374 120.570 -0.089 0.000 2.252 410 I HA -0.047 4.091 4.170 -0.053 0.000 0.245 410 I C 2.809 178.882 176.117 -0.074 0.000 1.102 410 I CA 0.692 61.959 61.300 -0.056 0.000 1.385 410 I CB -1.038 36.821 38.000 -0.235 0.000 1.064 410 I HN 0.161 nan 8.210 nan 0.000 0.414 411 L N 0.197 121.279 121.223 -0.236 0.000 2.012 411 L HA -0.268 4.040 4.340 -0.053 0.000 0.210 411 L C 2.294 178.945 176.870 -0.366 0.000 1.073 411 L CA 1.468 56.020 54.840 -0.481 0.000 0.748 411 L CB -0.666 40.973 42.059 -0.700 0.000 0.891 411 L HN 0.202 nan 8.230 nan 0.000 0.431 412 D N -0.342 120.110 120.400 0.087 0.000 2.116 412 D HA -0.245 4.363 4.640 -0.053 0.000 0.193 412 D C 1.891 178.424 176.300 0.389 0.000 0.998 412 D CA 1.258 55.528 54.000 0.450 0.000 0.836 412 D CB -0.229 40.809 40.800 0.397 0.000 0.951 412 D HN 0.168 nan 8.370 nan 0.000 0.449 413 F N 0.500 120.493 119.950 0.071 0.000 2.134 413 F HA -0.220 4.276 4.527 -0.053 0.000 0.299 413 F C 2.209 178.065 175.800 0.092 0.000 1.097 413 F CA 0.960 58.993 58.000 0.055 0.000 1.264 413 F CB -1.076 37.945 39.000 0.035 0.000 1.001 413 F HN 0.019 nan 8.300 nan 0.000 0.479 414 Y N -0.065 120.153 120.300 -0.137 0.000 2.097 414 Y HA -0.279 4.240 4.550 -0.052 0.000 0.282 414 Y C 2.331 178.211 175.900 -0.033 0.000 1.152 414 Y CA 2.146 60.100 58.100 -0.244 0.000 1.136 414 Y CB -1.099 37.142 38.460 -0.365 0.000 0.975 414 Y HN 0.079 nan 8.280 nan 0.000 0.498 415 F N 0.460 120.542 119.950 0.220 0.000 2.120 415 F HA -0.350 4.144 4.527 -0.055 0.000 0.300 415 F C 2.570 178.531 175.800 0.269 0.000 1.095 415 F CA 1.560 59.724 58.000 0.273 0.000 1.249 415 F CB -0.552 38.770 39.000 0.535 0.000 0.995 415 F HN 0.145 nan 8.300 nan 0.000 0.480 416 Q N 0.358 120.371 119.800 0.355 0.000 2.084 416 Q HA -0.198 4.110 4.340 -0.053 0.000 0.202 416 Q C 2.297 178.520 176.000 0.370 0.000 0.978 416 Q CA 1.451 57.378 55.803 0.207 0.000 0.844 416 Q CB -0.299 28.385 28.738 -0.089 0.000 0.898 416 Q HN 0.499 nan 8.270 nan 0.000 0.426 417 L N -0.443 120.869 121.223 0.148 0.000 2.093 417 L HA -0.207 4.100 4.340 -0.053 0.000 0.208 417 L C 2.462 179.337 176.870 0.008 0.000 1.085 417 L CA 0.576 55.436 54.840 0.033 0.000 0.755 417 L CB -0.386 41.537 42.059 -0.228 0.000 0.904 417 L HN 0.382 nan 8.230 nan 0.000 0.435 418 C N -0.845 118.418 119.300 -0.062 0.000 2.419 418 C HA -0.124 4.304 4.460 -0.053 0.000 0.281 418 C C 2.661 177.704 174.990 0.088 0.000 1.336 418 C CA 1.000 60.007 59.018 -0.020 0.000 1.770 418 C CB -0.786 26.939 27.740 -0.026 0.000 1.929 418 C HN 0.454 nan 8.230 nan 0.000 0.509 419 S N 0.003 115.796 115.700 0.154 0.000 2.605 419 S HA 0.277 4.715 4.470 -0.053 0.000 0.217 419 S C 0.457 175.114 174.600 0.094 0.000 0.958 419 S CA -0.010 58.238 58.200 0.080 0.000 0.919 419 S CB -0.202 62.993 63.200 -0.008 0.000 0.780 419 S HN 0.532 nan 8.310 nan 0.000 0.507 420 I N 2.550 123.251 120.570 0.218 0.000 2.588 420 I HA 0.079 4.217 4.170 -0.053 0.000 0.283 420 I C 0.476 176.632 176.117 0.065 0.000 1.119 420 I CA 0.333 61.767 61.300 0.222 0.000 1.419 420 I CB 0.525 38.620 38.000 0.159 0.000 1.394 420 I HN 0.102 nan 8.210 nan 0.000 0.562 421 E N 5.526 125.767 120.200 0.069 0.000 2.179 421 E HA 0.555 4.873 4.350 -0.053 0.000 0.275 421 E C -0.908 175.673 176.600 -0.032 0.000 0.945 421 E CA -0.601 55.785 56.400 -0.023 0.000 0.792 421 E CB 2.457 32.210 29.700 0.088 0.000 1.125 421 E HN 0.451 nan 8.360 nan 0.000 0.397 422 V N -0.765 118.932 119.914 -0.362 0.000 3.158 422 V HA 0.711 4.799 4.120 -0.053 0.000 0.311 422 V C -0.114 175.520 176.094 -0.767 0.000 1.181 422 V CA -0.871 61.206 62.300 -0.371 0.000 1.054 422 V CB 1.592 33.178 31.823 -0.394 0.000 1.085 422 V HN 0.791 nan 8.190 nan 0.000 0.446 423 T N -3.064 111.164 114.554 -0.544 0.000 2.950 423 T HA 0.378 4.696 4.350 -0.053 0.000 0.288 423 T C 0.935 175.515 174.700 -0.200 0.000 1.035 423 T CA 0.141 61.964 62.100 -0.463 0.000 1.028 423 T CB 1.123 69.778 68.868 -0.355 0.000 1.109 423 T HN 0.876 nan 8.240 nan 0.000 0.514 424 C N 0.515 119.841 119.300 0.043 0.000 2.401 424 C HA -0.079 4.349 4.460 -0.053 0.000 0.276 424 C C 2.744 177.757 174.990 0.039 0.000 1.233 424 C CA 1.097 60.189 59.018 0.123 0.000 1.753 424 C CB -1.351 26.471 27.740 0.136 0.000 2.029 424 C HN 1.048 nan 8.230 nan 0.000 0.478 425 E N 0.958 121.156 120.200 -0.003 0.000 2.038 425 E HA -0.213 4.105 4.350 -0.053 0.000 0.195 425 E C 2.341 178.948 176.600 0.011 0.000 1.000 425 E CA 2.021 58.422 56.400 0.001 0.000 0.803 425 E CB -0.154 29.540 29.700 -0.012 0.000 0.750 425 E HN 0.811 nan 8.360 nan 0.000 0.448 426 S N 0.459 116.157 115.700 -0.005 0.000 2.387 426 S HA -0.029 4.409 4.470 -0.053 0.000 0.226 426 S C 2.191 176.792 174.600 0.002 0.000 1.026 426 S CA 0.807 59.014 58.200 0.011 0.000 0.972 426 S CB -0.065 63.159 63.200 0.040 0.000 0.814 426 S HN 0.277 nan 8.310 nan 0.000 0.477 427 A N 2.326 125.136 122.820 -0.016 0.000 1.969 427 A HA 0.006 4.294 4.320 -0.053 0.000 0.218 427 A C 2.509 180.120 177.584 0.044 0.000 1.169 427 A CA 1.832 53.873 52.037 0.005 0.000 0.635 427 A CB -1.251 17.755 19.000 0.010 0.000 0.810 427 A HN 0.852 nan 8.150 nan 0.000 0.445 428 S N -0.203 115.531 115.700 0.057 0.000 2.399 428 S HA -0.125 4.313 4.470 -0.053 0.000 0.231 428 S C 1.684 176.322 174.600 0.064 0.000 1.022 428 S CA 1.529 59.774 58.200 0.075 0.000 0.983 428 S CB -0.829 62.423 63.200 0.086 0.000 0.803 428 S HN 0.270 nan 8.310 nan 0.000 0.480 429 V N 1.941 121.883 119.914 0.048 0.000 2.453 429 V HA -0.055 4.033 4.120 -0.053 0.000 0.247 429 V C 2.617 178.733 176.094 0.037 0.000 1.048 429 V CA 1.854 64.178 62.300 0.041 0.000 1.049 429 V CB -0.847 30.995 31.823 0.031 0.000 0.672 429 V HN 0.473 nan 8.190 nan 0.000 0.457 430 M N 0.317 119.937 119.600 0.032 0.000 2.108 430 M HA -0.171 4.277 4.480 -0.053 0.000 0.261 430 M C 2.403 178.726 176.300 0.038 0.000 1.066 430 M CA 2.259 57.576 55.300 0.029 0.000 1.107 430 M CB -0.592 32.018 32.600 0.018 0.000 1.356 430 M HN 0.399 nan 8.290 nan 0.000 0.406 431 A N 0.251 123.099 122.820 0.048 0.000 1.930 431 A HA 0.007 4.295 4.320 -0.053 0.000 0.217 431 A C 2.357 179.972 177.584 0.051 0.000 1.175 431 A CA 1.735 53.805 52.037 0.055 0.000 0.627 431 A CB -0.837 18.207 19.000 0.073 0.000 0.815 431 A HN 0.500 nan 8.150 nan 0.000 0.443 432 A N -0.991 121.860 122.820 0.051 0.000 1.969 432 A HA -0.057 4.231 4.320 -0.053 0.000 0.218 432 A C 2.253 179.864 177.584 0.046 0.000 1.169 432 A CA 2.161 54.225 52.037 0.045 0.000 0.635 432 A CB -1.128 17.899 19.000 0.045 0.000 0.810 432 A HN 0.415 nan 8.150 nan 0.000 0.445 433 T N 0.533 115.117 114.554 0.049 0.000 2.746 433 T HA -0.082 4.236 4.350 -0.053 0.000 0.267 433 T C 1.771 176.504 174.700 0.056 0.000 1.039 433 T CA 1.484 63.618 62.100 0.057 0.000 1.142 433 T CB -0.355 68.540 68.868 0.045 0.000 0.866 433 T HN 0.398 nan 8.240 nan 0.000 0.444 434 L N 0.727 121.978 121.223 0.046 0.000 2.093 434 L HA -0.001 4.307 4.340 -0.053 0.000 0.208 434 L C 2.996 179.891 176.870 0.043 0.000 1.085 434 L CA 1.050 55.917 54.840 0.044 0.000 0.755 434 L CB -0.633 41.452 42.059 0.043 0.000 0.904 434 L HN 0.220 nan 8.230 nan 0.000 0.435 435 A N -0.276 122.566 122.820 0.036 0.000 2.067 435 A HA -0.185 4.103 4.320 -0.053 0.000 0.219 435 A C 1.644 179.242 177.584 0.024 0.000 1.158 435 A CA 1.631 53.678 52.037 0.018 0.000 0.661 435 A CB -0.498 18.503 19.000 0.001 0.000 0.801 435 A HN 0.436 nan 8.150 nan 0.000 0.452 436 N N -1.013 117.719 118.700 0.052 0.000 2.389 436 N HA 0.306 5.014 4.740 -0.053 0.000 0.260 436 N C 0.726 176.327 175.510 0.151 0.000 1.191 436 N CA 0.659 53.755 53.050 0.077 0.000 0.885 436 N CB -0.123 38.414 38.487 0.084 0.000 1.162 436 N HN 0.427 nan 8.380 nan 0.000 0.512 437 G N -0.368 108.506 108.800 0.122 0.000 2.168 437 G HA2 -0.230 3.698 3.960 -0.053 0.000 0.257 437 G HA3 -0.230 3.698 3.960 -0.053 0.000 0.257 437 G C 0.919 175.910 174.900 0.151 0.000 0.997 437 G CA 0.351 45.544 45.100 0.155 0.000 0.708 437 G HN 1.200 nan 8.290 nan 0.000 0.520 438 G N -2.352 106.503 108.800 0.091 0.000 2.175 438 G HA2 -0.150 3.778 3.960 -0.053 0.000 0.244 438 G HA3 -0.150 3.778 3.960 -0.053 0.000 0.244 438 G C 0.223 175.044 174.900 -0.132 0.000 0.982 438 G CA 0.308 45.393 45.100 -0.026 0.000 0.641 438 G HN 1.157 nan 8.290 nan 0.000 0.527 439 F N 0.883 120.839 119.950 0.010 0.000 2.411 439 F HA 0.546 5.041 4.527 -0.053 0.000 0.350 439 F C 1.352 177.152 175.800 -0.000 0.000 1.114 439 F CA -0.671 57.330 58.000 0.002 0.000 1.135 439 F CB 1.152 40.149 39.000 -0.005 0.000 1.120 439 F HN 0.195 nan 8.300 nan 0.000 0.495 440 C N 7.581 126.963 119.300 0.136 0.000 2.629 440 C HA 0.208 4.636 4.460 -0.053 0.000 0.410 440 C C -1.034 174.011 174.990 0.090 0.000 1.339 440 C CA -1.389 57.679 59.018 0.084 0.000 1.810 440 C CB 0.022 27.786 27.740 0.040 0.000 2.549 440 C HN 0.663 nan 8.230 nan 0.000 0.589 441 P HA -0.009 nan 4.420 nan 0.000 0.229 441 P C 0.919 178.227 177.300 0.014 0.000 1.160 441 P CA 1.186 64.306 63.100 0.034 0.000 0.777 441 P CB -0.182 31.528 31.700 0.017 0.000 0.814 442 I N -4.311 116.269 120.570 0.016 0.000 3.968 442 I HA 0.186 4.324 4.170 -0.053 0.000 0.328 442 I C 1.185 177.306 176.117 0.007 0.000 1.290 442 I CA 0.703 62.006 61.300 0.006 0.000 1.163 442 I CB -0.531 37.472 38.000 0.005 0.000 1.024 442 I HN -0.151 nan 8.210 nan 0.000 0.413 443 T N -3.789 110.775 114.554 0.017 0.000 2.964 443 T HA 0.423 4.740 4.350 -0.053 0.000 0.250 443 T C 1.631 176.351 174.700 0.034 0.000 0.982 443 T CA 0.654 62.763 62.100 0.016 0.000 0.959 443 T CB 0.565 69.437 68.868 0.008 0.000 1.141 443 T HN 0.541 nan 8.240 nan 0.000 0.494 444 G N 1.537 110.376 108.800 0.065 0.000 2.176 444 G HA2 -0.225 3.703 3.960 -0.053 0.000 0.253 444 G HA3 -0.225 3.703 3.960 -0.053 0.000 0.253 444 G C -0.197 174.835 174.900 0.220 0.000 0.979 444 G CA 0.148 45.314 45.100 0.109 0.000 0.641 444 G HN 0.685 nan 8.290 nan 0.000 0.530 445 E N 0.369 120.653 120.200 0.139 0.000 2.354 445 E HA 0.345 4.662 4.350 -0.053 0.000 0.269 445 E C 0.673 177.269 176.600 -0.007 0.000 1.036 445 E CA -0.645 55.805 56.400 0.084 0.000 0.876 445 E CB 0.767 30.460 29.700 -0.012 0.000 1.009 445 E HN 0.293 nan 8.360 nan 0.000 0.416 446 R N 2.669 123.038 120.500 -0.219 0.000 2.351 446 R HA 0.056 4.364 4.340 -0.053 0.000 0.318 446 R C 0.225 176.325 176.300 -0.334 0.000 1.055 446 R CA -0.102 55.598 56.100 -0.667 0.000 0.968 446 R CB 0.376 30.228 30.300 -0.746 0.000 0.974 446 R HN 0.397 nan 8.270 nan 0.000 0.439 447 V N 5.517 125.272 119.914 -0.264 0.000 2.788 447 V HA 0.134 4.222 4.120 -0.053 0.000 0.241 447 V C 0.584 176.690 176.094 0.020 0.000 1.083 447 V CA 0.539 62.772 62.300 -0.111 0.000 1.103 447 V CB 0.116 31.925 31.823 -0.022 0.000 0.800 447 V HN 0.583 nan 8.190 nan 0.000 0.476 448 L N 0.433 121.631 121.223 -0.041 0.000 2.370 448 L HA 0.538 4.846 4.340 -0.053 0.000 0.266 448 L C 0.201 177.030 176.870 -0.069 0.000 1.002 448 L CA -0.493 54.353 54.840 0.009 0.000 0.818 448 L CB 2.298 44.364 42.059 0.011 0.000 1.325 448 L HN 0.215 nan 8.230 nan 0.000 0.418 449 S N 0.881 116.561 115.700 -0.033 0.000 2.579 449 S HA 0.198 4.636 4.470 -0.053 0.000 0.275 449 S C -1.945 172.645 174.600 -0.017 0.000 1.345 449 S CA -0.843 57.336 58.200 -0.035 0.000 1.031 449 S CB 0.771 63.963 63.200 -0.013 0.000 0.892 449 S HN 0.440 nan 8.310 nan 0.000 0.529 450 P HA -0.181 nan 4.420 nan 0.000 0.216 450 P C 1.481 178.799 177.300 0.029 0.000 1.154 450 P CA 1.554 64.672 63.100 0.030 0.000 0.865 450 P CB 0.030 31.756 31.700 0.044 0.000 0.789 451 E N -0.362 119.852 120.200 0.023 0.000 2.051 451 E HA -0.199 4.119 4.350 -0.053 0.000 0.192 451 E C 1.957 178.573 176.600 0.026 0.000 0.991 451 E CA 1.259 57.677 56.400 0.029 0.000 0.799 451 E CB -0.548 29.168 29.700 0.026 0.000 0.748 451 E HN 0.053 nan 8.360 nan 0.000 0.449 452 A N 0.793 123.609 122.820 -0.006 0.000 1.892 452 A HA -0.181 4.107 4.320 -0.053 0.000 0.218 452 A C 2.448 180.040 177.584 0.013 0.000 1.188 452 A CA 1.838 53.849 52.037 -0.044 0.000 0.631 452 A CB -0.881 18.072 19.000 -0.079 0.000 0.822 452 A HN 0.244 nan 8.150 nan 0.000 0.447 453 V N -0.136 119.792 119.914 0.024 0.000 2.295 453 V HA -0.252 3.836 4.120 -0.053 0.000 0.246 453 V C 2.661 178.796 176.094 0.069 0.000 1.049 453 V CA 2.300 64.627 62.300 0.045 0.000 1.024 453 V CB -0.817 31.029 31.823 0.038 0.000 0.648 453 V HN 0.652 nan 8.190 nan 0.000 0.447 454 R N 0.222 120.760 120.500 0.063 0.000 2.073 454 R HA -0.190 4.118 4.340 -0.053 0.000 0.234 454 R C 2.247 178.604 176.300 0.095 0.000 1.134 454 R CA 2.028 58.166 56.100 0.063 0.000 0.952 454 R CB -0.279 30.051 30.300 0.049 0.000 0.850 454 R HN 0.528 nan 8.270 nan 0.000 0.433 455 N N -0.253 118.533 118.700 0.143 0.000 2.104 455 N HA -0.125 4.583 4.740 -0.053 0.000 0.190 455 N C 1.642 177.339 175.510 0.311 0.000 1.024 455 N CA 2.084 55.283 53.050 0.249 0.000 0.853 455 N CB -0.686 38.024 38.487 0.372 0.000 1.008 455 N HN 0.227 nan 8.380 nan 0.000 0.424 456 T N 1.648 116.401 114.554 0.332 0.000 2.708 456 T HA 0.005 4.323 4.350 -0.053 0.000 0.266 456 T C 2.066 176.844 174.700 0.130 0.000 1.037 456 T CA 0.688 62.958 62.100 0.282 0.000 1.146 456 T CB -0.337 68.671 68.868 0.234 0.000 0.865 456 T HN 0.134 nan 8.240 nan 0.000 0.435 457 L N 0.926 122.212 121.223 0.105 0.000 2.079 457 L HA -0.122 4.186 4.340 -0.053 0.000 0.210 457 L C 2.871 179.788 176.870 0.079 0.000 1.081 457 L CA 0.997 55.883 54.840 0.077 0.000 0.752 457 L CB -0.712 41.380 42.059 0.054 0.000 0.896 457 L HN 0.252 nan 8.230 nan 0.000 0.433 458 S N 0.228 115.967 115.700 0.064 0.000 2.356 458 S HA -0.123 4.315 4.470 -0.053 0.000 0.223 458 S C 1.950 176.592 174.600 0.069 0.000 1.032 458 S CA 1.234 59.461 58.200 0.044 0.000 1.005 458 S CB -0.289 62.928 63.200 0.028 0.000 0.867 458 S HN 0.309 nan 8.310 nan 0.000 0.449 459 L N 0.480 121.721 121.223 0.029 0.000 2.217 459 L HA 0.019 4.327 4.340 -0.053 0.000 0.211 459 L C 2.383 179.248 176.870 -0.009 0.000 1.107 459 L CA 0.800 55.625 54.840 -0.026 0.000 0.783 459 L CB -0.437 41.521 42.059 -0.168 0.000 0.919 459 L HN 0.328 nan 8.230 nan 0.000 0.442 460 M N -1.305 118.308 119.600 0.022 0.000 2.254 460 M HA -0.184 4.264 4.480 -0.053 0.000 0.265 460 M C 2.247 178.577 176.300 0.050 0.000 1.066 460 M CA 1.390 56.698 55.300 0.013 0.000 1.123 460 M CB -0.372 32.246 32.600 0.029 0.000 1.388 460 M HN 0.250 nan 8.290 nan 0.000 0.425 461 H N 0.024 119.102 119.070 0.014 0.000 2.357 461 H HA -0.110 4.414 4.556 -0.054 0.000 0.301 461 H C 2.092 177.451 175.328 0.052 0.000 1.082 461 H CA 2.208 58.283 56.048 0.044 0.000 1.342 461 H CB 0.252 30.029 29.762 0.025 0.000 1.389 461 H HN 0.351 nan 8.280 nan 0.000 0.511 462 S N -2.036 113.758 115.700 0.157 0.000 2.486 462 S HA 0.024 4.462 4.470 -0.053 0.000 0.220 462 S C 1.533 176.148 174.600 0.025 0.000 1.011 462 S CA 0.395 58.655 58.200 0.100 0.000 0.921 462 S CB -0.018 63.262 63.200 0.134 0.000 0.785 462 S HN 0.486 nan 8.310 nan 0.000 0.517 463 C N 1.267 120.564 119.300 -0.006 0.000 3.657 463 C HA 0.566 4.994 4.460 -0.053 0.000 0.291 463 C C 2.150 177.088 174.990 -0.087 0.000 1.572 463 C CA -0.467 58.532 59.018 -0.032 0.000 1.818 463 C CB -0.414 27.306 27.740 -0.032 0.000 2.903 463 C HN 0.667 nan 8.230 nan 0.000 0.632 464 G N 0.278 109.006 108.800 -0.120 0.000 2.712 464 G HA2 0.069 3.997 3.960 -0.053 0.000 0.212 464 G HA3 0.069 3.997 3.960 -0.053 0.000 0.212 464 G C 0.925 175.635 174.900 -0.315 0.000 1.142 464 G CA 0.621 45.602 45.100 -0.198 0.000 0.789 464 G HN 0.402 nan 8.290 nan 0.000 0.535 465 M N 0.194 119.642 119.600 -0.255 0.000 2.876 465 M HA 0.357 4.805 4.480 -0.053 0.000 0.367 465 M C -0.230 176.087 176.300 0.028 0.000 1.242 465 M CA -1.479 53.696 55.300 -0.208 0.000 0.889 465 M CB -0.908 31.587 32.600 -0.174 0.000 1.353 465 M HN 0.217 nan 8.290 nan 0.000 0.511 466 Y N -0.264 120.065 120.300 0.047 0.000 2.885 466 Y HA -0.400 4.117 4.550 -0.056 0.000 0.466 466 Y C 1.311 177.266 175.900 0.092 0.000 1.189 466 Y CA 1.497 59.637 58.100 0.066 0.000 2.539 466 Y CB -1.328 37.172 38.460 0.067 0.000 1.224 466 Y HN 0.270 nan 8.280 nan 0.000 0.631 467 D N -0.336 120.248 120.400 0.306 0.000 2.378 467 D HA -0.036 4.572 4.640 -0.053 0.000 0.227 467 D C 1.485 177.942 176.300 0.262 0.000 1.012 467 D CA 0.886 55.013 54.000 0.212 0.000 0.905 467 D CB -0.432 40.464 40.800 0.160 0.000 0.895 467 D HN 0.327 nan 8.370 nan 0.000 0.532 468 F N 0.724 120.760 119.950 0.144 0.000 2.797 468 F HA 0.045 4.539 4.527 -0.055 0.000 0.302 468 F C 1.985 177.883 175.800 0.163 0.000 1.130 468 F CA 0.064 58.160 58.000 0.159 0.000 1.387 468 F CB 0.166 39.276 39.000 0.184 0.000 1.107 468 F HN -0.211 nan 8.300 nan 0.000 0.577 469 S N -0.003 115.774 115.700 0.128 0.000 2.370 469 S HA -0.191 4.247 4.470 -0.053 0.000 0.226 469 S C 2.448 177.052 174.600 0.008 0.000 1.033 469 S CA 1.380 59.607 58.200 0.046 0.000 1.011 469 S CB -1.070 62.141 63.200 0.019 0.000 0.852 469 S HN 0.563 nan 8.310 nan 0.000 0.457 470 G N 1.114 109.902 108.800 -0.019 0.000 2.421 470 G HA2 -0.214 3.714 3.960 -0.053 0.000 0.216 470 G HA3 -0.214 3.714 3.960 -0.053 0.000 0.216 470 G C 1.335 176.204 174.900 -0.052 0.000 1.171 470 G CA 0.588 45.674 45.100 -0.022 0.000 0.775 470 G HN 0.483 nan 8.290 nan 0.000 0.543 471 Q N -0.913 118.765 119.800 -0.204 0.000 2.124 471 Q HA -0.059 4.249 4.340 -0.053 0.000 0.202 471 Q C 2.234 178.147 176.000 -0.145 0.000 0.977 471 Q CA 1.009 56.665 55.803 -0.245 0.000 0.850 471 Q CB -0.221 28.142 28.738 -0.625 0.000 0.901 471 Q HN 0.543 nan 8.270 nan 0.000 0.429 472 F N 1.010 120.702 119.950 -0.430 0.000 2.146 472 F HA -0.167 4.328 4.527 -0.054 0.000 0.298 472 F C 2.215 177.951 175.800 -0.107 0.000 1.096 472 F CA 1.175 59.092 58.000 -0.138 0.000 1.275 472 F CB -0.220 38.781 39.000 0.002 0.000 1.008 472 F HN 0.008 nan 8.300 nan 0.000 0.480 473 A N 0.114 122.962 122.820 0.046 0.000 1.883 473 A HA -0.266 4.022 4.320 -0.053 0.000 0.217 473 A C 2.158 179.736 177.584 -0.009 0.000 1.186 473 A CA 1.878 53.824 52.037 -0.152 0.000 0.624 473 A CB -1.640 17.255 19.000 -0.176 0.000 0.822 473 A HN 0.536 nan 8.150 nan 0.000 0.444 474 F N -0.212 119.691 119.950 -0.079 0.000 2.051 474 F HA -0.221 4.276 4.527 -0.051 0.000 0.296 474 F C 2.613 178.373 175.800 -0.067 0.000 1.122 474 F CA 2.375 60.321 58.000 -0.089 0.000 1.201 474 F CB -0.141 38.711 39.000 -0.246 0.000 0.978 474 F HN 0.359 nan 8.300 nan 0.000 0.472 475 H N -1.581 117.568 119.070 0.130 0.000 2.497 475 H HA 0.109 4.633 4.556 -0.054 0.000 0.282 475 H C 2.068 177.326 175.328 -0.118 0.000 1.003 475 H CA 1.546 57.614 56.048 0.033 0.000 1.307 475 H CB 0.175 30.044 29.762 0.177 0.000 1.437 475 H HN 0.246 nan 8.280 nan 0.000 0.544 476 V N -1.211 118.530 119.914 -0.288 0.000 2.911 476 V HA 0.186 4.273 4.120 -0.053 0.000 0.237 476 V C 1.611 177.380 176.094 -0.541 0.000 1.156 476 V CA 0.821 62.805 62.300 -0.528 0.000 1.180 476 V CB 0.015 31.075 31.823 -1.271 0.000 0.932 476 V HN 0.551 nan 8.190 nan 0.000 0.483 477 G N 1.293 109.719 108.800 -0.624 0.000 2.221 477 G HA2 -0.244 3.684 3.960 -0.053 0.000 0.265 477 G HA3 -0.244 3.684 3.960 -0.053 0.000 0.265 477 G C -0.227 174.474 174.900 -0.332 0.000 1.041 477 G CA 0.647 45.315 45.100 -0.720 0.000 0.807 477 G HN 0.403 nan 8.290 nan 0.000 0.502 478 L N -0.127 121.018 121.223 -0.129 0.000 2.354 478 L HA 0.534 4.842 4.340 -0.053 0.000 0.269 478 L C -2.140 174.857 176.870 0.211 0.000 1.005 478 L CA -2.697 52.182 54.840 0.067 0.000 0.819 478 L CB 2.484 44.593 42.059 0.084 0.000 1.311 478 L HN -0.149 nan 8.230 nan 0.000 0.423 479 P HA 0.235 nan 4.420 nan 0.000 0.271 479 P C -1.175 176.203 177.300 0.130 0.000 1.233 479 P CA -0.017 63.177 63.100 0.156 0.000 0.764 479 P CB 0.983 32.754 31.700 0.118 0.000 0.825 480 A N 3.050 125.903 122.820 0.056 0.000 2.515 480 A HA 0.800 5.088 4.320 -0.053 0.000 0.296 480 A C -0.993 176.517 177.584 -0.124 0.000 1.094 480 A CA -0.649 51.370 52.037 -0.030 0.000 0.718 480 A CB 1.674 20.591 19.000 -0.138 0.000 1.307 480 A HN 0.329 nan 8.150 nan 0.000 0.408 481 K N 0.526 120.870 120.400 -0.094 0.000 2.507 481 K HA 0.586 4.874 4.320 -0.053 0.000 0.251 481 K C -0.388 176.150 176.600 -0.103 0.000 0.943 481 K CA 0.086 56.297 56.287 -0.128 0.000 0.794 481 K CB 1.659 34.116 32.500 -0.073 0.000 1.188 481 K HN 0.972 nan 8.250 nan 0.000 0.428 482 S N 1.496 117.088 115.700 -0.180 0.000 2.687 482 S HA 0.906 5.344 4.470 -0.053 0.000 0.283 482 S C 0.186 174.773 174.600 -0.021 0.000 1.170 482 S CA -0.402 57.755 58.200 -0.072 0.000 1.008 482 S CB 1.617 64.799 63.200 -0.031 0.000 1.026 482 S HN 0.705 nan 8.310 nan 0.000 0.541 483 G N -0.774 108.114 108.800 0.146 0.000 2.694 483 G HA2 0.515 4.443 3.960 -0.053 0.000 0.290 483 G HA3 0.515 4.443 3.960 -0.053 0.000 0.290 483 G C -0.119 174.937 174.900 0.260 0.000 1.386 483 G CA -0.447 44.792 45.100 0.233 0.000 0.872 483 G HN 0.880 nan 8.290 nan 0.000 0.475 484 V N 0.739 120.810 119.914 0.261 0.000 3.217 484 V HA 0.158 4.246 4.120 -0.053 0.000 0.264 484 V C 2.491 178.670 176.094 0.142 0.000 1.135 484 V CA 2.280 64.703 62.300 0.205 0.000 1.142 484 V CB -0.224 31.756 31.823 0.261 0.000 0.754 484 V HN 0.905 nan 8.190 nan 0.000 0.484 485 A N -0.410 122.495 122.820 0.141 0.000 2.167 485 A HA 0.362 4.650 4.320 -0.053 0.000 0.214 485 A C 1.946 179.582 177.584 0.087 0.000 1.151 485 A CA 1.094 53.179 52.037 0.080 0.000 0.735 485 A CB -0.468 18.620 19.000 0.146 0.000 0.802 485 A HN 1.425 nan 8.150 nan 0.000 0.467 486 G N -2.303 106.553 108.800 0.092 0.000 2.144 486 G HA2 0.019 3.947 3.960 -0.053 0.000 0.218 486 G HA3 0.019 3.947 3.960 -0.053 0.000 0.218 486 G C 0.583 175.558 174.900 0.126 0.000 0.988 486 G CA 0.101 45.216 45.100 0.025 0.000 0.659 486 G HN 1.336 nan 8.290 nan 0.000 0.522 487 G N -0.310 108.603 108.800 0.189 0.000 2.444 487 G HA2 0.611 4.539 3.960 -0.053 0.000 0.268 487 G HA3 0.611 4.539 3.960 -0.053 0.000 0.268 487 G C -0.177 174.830 174.900 0.177 0.000 1.203 487 G CA -0.577 44.644 45.100 0.202 0.000 0.835 487 G HN 0.689 nan 8.290 nan 0.000 0.543 488 I N 1.783 122.464 120.570 0.186 0.000 2.439 488 I HA 0.166 4.304 4.170 -0.053 0.000 0.283 488 I C -0.795 175.417 176.117 0.157 0.000 1.023 488 I CA -0.714 60.674 61.300 0.147 0.000 1.100 488 I CB 1.979 40.081 38.000 0.170 0.000 1.238 488 I HN 0.210 nan 8.210 nan 0.000 0.445 489 L N 7.484 128.776 121.223 0.115 0.000 2.278 489 L HA 0.436 4.744 4.340 -0.053 0.000 0.287 489 L C -0.873 176.060 176.870 0.105 0.000 1.072 489 L CA -0.030 54.876 54.840 0.110 0.000 0.819 489 L CB 0.915 43.022 42.059 0.079 0.000 1.176 489 L HN 0.482 nan 8.230 nan 0.000 0.435 490 L N 5.736 127.043 121.223 0.140 0.000 2.362 490 L HA 0.683 4.991 4.340 -0.053 0.000 0.275 490 L C -1.098 175.847 176.870 0.125 0.000 0.998 490 L CA -0.317 54.621 54.840 0.163 0.000 0.820 490 L CB 2.062 44.269 42.059 0.246 0.000 1.270 490 L HN 0.325 nan 8.230 nan 0.000 0.415 491 V N 5.392 125.367 119.914 0.101 0.000 2.448 491 V HA 0.478 4.566 4.120 -0.053 0.000 0.295 491 V C -0.572 175.532 176.094 0.017 0.000 1.025 491 V CA -0.705 61.628 62.300 0.056 0.000 0.859 491 V CB 1.844 33.696 31.823 0.049 0.000 0.988 491 V HN 0.470 nan 8.190 nan 0.000 0.431 492 V N 6.895 126.776 119.914 -0.055 0.000 2.275 492 V HA 0.306 4.394 4.120 -0.053 0.000 0.272 492 V C -2.394 173.610 176.094 -0.150 0.000 1.028 492 V CA -2.060 60.135 62.300 -0.176 0.000 0.810 492 V CB 1.157 32.713 31.823 -0.446 0.000 1.043 492 V HN 0.718 nan 8.190 nan 0.000 0.453 493 P HA 0.085 nan 4.420 nan 0.000 0.261 493 P C 0.600 177.857 177.300 -0.071 0.000 1.183 493 P CA 0.667 63.732 63.100 -0.058 0.000 0.761 493 P CB 0.154 31.828 31.700 -0.043 0.000 0.785 494 N N 0.523 119.194 118.700 -0.049 0.000 2.909 494 N HA -0.142 4.566 4.740 -0.053 0.000 0.242 494 N C 0.463 175.929 175.510 -0.073 0.000 0.975 494 N CA 1.118 54.140 53.050 -0.047 0.000 0.921 494 N CB -1.566 36.900 38.487 -0.035 0.000 1.112 494 N HN 0.225 nan 8.380 nan 0.000 0.581 495 V N -0.729 119.115 119.914 -0.115 0.000 3.054 495 V HA 0.378 4.466 4.120 -0.053 0.000 0.227 495 V C 0.688 176.708 176.094 -0.123 0.000 1.252 495 V CA 1.369 63.574 62.300 -0.159 0.000 1.279 495 V CB 0.320 31.950 31.823 -0.322 0.000 1.118 495 V HN 0.414 nan 8.190 nan 0.000 0.504 496 M N -0.999 118.531 119.600 -0.116 0.000 2.895 496 M HA 0.742 5.190 4.480 -0.053 0.000 0.271 496 M C -0.822 175.482 176.300 0.005 0.000 1.174 496 M CA -0.390 54.893 55.300 -0.029 0.000 0.816 496 M CB 1.775 34.388 32.600 0.022 0.000 1.647 496 M HN 0.083 nan 8.290 nan 0.000 0.506 497 G N 1.399 110.235 108.800 0.059 0.000 2.453 497 G HA2 0.857 4.785 3.960 -0.053 0.000 0.323 497 G HA3 0.857 4.785 3.960 -0.053 0.000 0.323 497 G C -1.333 173.645 174.900 0.131 0.000 1.198 497 G CA -0.915 44.235 45.100 0.082 0.000 0.959 497 G HN 0.730 nan 8.290 nan 0.000 0.482 498 M N 0.712 120.400 119.600 0.146 0.000 2.550 498 M HA 0.522 4.970 4.480 -0.053 0.000 0.292 498 M C -1.164 175.226 176.300 0.150 0.000 1.221 498 M CA -0.891 54.511 55.300 0.169 0.000 0.873 498 M CB 2.868 35.611 32.600 0.237 0.000 1.727 498 M HN 0.502 nan 8.290 nan 0.000 0.459 499 M N 1.947 121.627 119.600 0.133 0.000 2.197 499 M HA 0.524 4.972 4.480 -0.053 0.000 0.301 499 M C -1.943 174.429 176.300 0.119 0.000 0.987 499 M CA -0.155 55.237 55.300 0.153 0.000 0.921 499 M CB 1.331 34.033 32.600 0.171 0.000 1.569 499 M HN 0.776 nan 8.290 nan 0.000 0.431 500 C N 4.316 123.706 119.300 0.151 0.000 2.355 500 C HA 0.808 5.236 4.460 -0.053 0.000 0.332 500 C C -1.368 173.793 174.990 0.286 0.000 1.255 500 C CA -0.380 58.720 59.018 0.137 0.000 1.792 500 C CB 0.267 28.154 27.740 0.244 0.000 2.300 500 C HN 0.940 nan 8.230 nan 0.000 0.515 501 W N 2.229 123.561 121.300 0.053 0.000 3.042 501 W HA 0.606 5.233 4.660 -0.054 0.000 0.337 501 W C -0.822 175.774 176.519 0.129 0.000 1.086 501 W CA -0.171 57.116 57.345 -0.097 0.000 1.236 501 W CB 1.393 30.530 29.460 -0.539 0.000 1.381 501 W HN 0.589 nan 8.180 nan 0.000 0.472 502 S N 7.052 122.444 115.700 -0.514 0.000 2.652 502 S HA 0.330 4.768 4.470 -0.053 0.000 0.273 502 S C -2.069 172.162 174.600 -0.615 0.000 1.172 502 S CA -0.944 56.875 58.200 -0.636 0.000 1.009 502 S CB 1.746 64.745 63.200 -0.334 0.000 1.094 502 S HN 0.292 nan 8.310 nan 0.000 0.471 503 P HA -0.026 nan 4.420 nan 0.000 0.216 503 P C -2.284 174.892 177.300 -0.206 0.000 1.154 503 P CA 1.008 63.887 63.100 -0.368 0.000 0.865 503 P CB -0.924 30.617 31.700 -0.264 0.000 0.789 504 P HA 0.057 nan 4.420 nan 0.000 0.271 504 P C -0.368 176.851 177.300 -0.135 0.000 1.226 504 P CA 0.741 63.752 63.100 -0.147 0.000 0.765 504 P CB 0.152 31.755 31.700 -0.161 0.000 0.835 505 L N 3.058 124.227 121.223 -0.091 0.000 2.334 505 L HA 0.423 4.731 4.340 -0.053 0.000 0.275 505 L C 0.978 177.798 176.870 -0.083 0.000 1.036 505 L CA -1.045 53.750 54.840 -0.075 0.000 0.807 505 L CB 0.951 42.984 42.059 -0.042 0.000 1.231 505 L HN 0.347 nan 8.230 nan 0.000 0.438 506 D N 1.081 121.425 120.400 -0.093 0.000 2.393 506 D HA 0.030 4.638 4.640 -0.053 0.000 0.246 506 D C 0.662 176.914 176.300 -0.080 0.000 1.275 506 D CA -0.448 53.493 54.000 -0.098 0.000 0.979 506 D CB 0.706 41.426 40.800 -0.133 0.000 1.101 506 D HN 0.184 nan 8.370 nan 0.000 0.505 507 K N -0.950 119.408 120.400 -0.070 0.000 2.218 507 K HA -0.020 4.268 4.320 -0.053 0.000 0.205 507 K C 1.671 178.239 176.600 -0.054 0.000 1.046 507 K CA 1.347 57.602 56.287 -0.053 0.000 0.933 507 K CB -0.188 32.291 32.500 -0.034 0.000 0.728 507 K HN 0.477 nan 8.250 nan 0.000 0.454 508 M N -1.726 117.843 119.600 -0.051 0.000 2.556 508 M HA 0.195 4.643 4.480 -0.053 0.000 0.245 508 M C 0.941 177.185 176.300 -0.094 0.000 1.128 508 M CA 1.002 56.290 55.300 -0.020 0.000 1.069 508 M CB 0.174 32.808 32.600 0.056 0.000 1.469 508 M HN 0.334 nan 8.290 nan 0.000 0.494 509 G N 1.617 110.345 108.800 -0.120 0.000 2.157 509 G HA2 -0.193 3.735 3.960 -0.053 0.000 0.239 509 G HA3 -0.193 3.735 3.960 -0.053 0.000 0.239 509 G C -0.206 174.712 174.900 0.030 0.000 0.982 509 G CA -0.307 44.686 45.100 -0.177 0.000 0.650 509 G HN 0.459 nan 8.290 nan 0.000 0.527 510 N N 0.632 119.365 118.700 0.055 0.000 2.443 510 N HA 0.457 5.165 4.740 -0.053 0.000 0.295 510 N C 0.169 175.673 175.510 -0.009 0.000 1.076 510 N CA 0.078 53.174 53.050 0.077 0.000 0.919 510 N CB 1.638 40.148 38.487 0.038 0.000 1.176 510 N HN 0.178 nan 8.380 nan 0.000 0.487 511 S N 1.038 116.742 115.700 0.006 0.000 2.737 511 S HA -0.014 4.423 4.470 -0.053 0.000 0.315 511 S C 1.693 176.239 174.600 -0.090 0.000 1.236 511 S CA -0.554 57.612 58.200 -0.057 0.000 1.093 511 S CB 0.001 63.185 63.200 -0.026 0.000 0.832 511 S HN 0.316 nan 8.310 nan 0.000 0.507 512 V N 6.896 126.719 119.914 -0.153 0.000 2.287 512 V HA -0.202 3.886 4.120 -0.053 0.000 0.248 512 V C 2.415 178.387 176.094 -0.204 0.000 1.053 512 V CA 2.101 64.298 62.300 -0.172 0.000 1.027 512 V CB -0.536 31.168 31.823 -0.198 0.000 0.646 512 V HN 0.836 nan 8.190 nan 0.000 0.447 513 K N -0.036 120.132 120.400 -0.386 0.000 2.155 513 K HA -0.036 4.252 4.320 -0.053 0.000 0.203 513 K C 2.228 178.617 176.600 -0.351 0.000 1.052 513 K CA 1.247 57.147 56.287 -0.644 0.000 0.948 513 K CB -0.502 31.105 32.500 -1.488 0.000 0.728 513 K HN 0.557 nan 8.250 nan 0.000 0.448 514 G N 1.629 110.354 108.800 -0.124 0.000 2.403 514 G HA2 -0.164 3.764 3.960 -0.053 0.000 0.216 514 G HA3 -0.164 3.764 3.960 -0.053 0.000 0.216 514 G C 1.462 176.570 174.900 0.347 0.000 1.154 514 G CA 0.209 45.461 45.100 0.253 0.000 0.784 514 G HN 0.026 nan 8.290 nan 0.000 0.538 515 I N 0.857 121.570 120.570 0.239 0.000 2.179 515 I HA -0.149 3.989 4.170 -0.053 0.000 0.242 515 I C 2.301 178.665 176.117 0.413 0.000 1.088 515 I CA 1.619 63.124 61.300 0.341 0.000 1.357 515 I CB -1.265 36.827 38.000 0.153 0.000 1.051 515 I HN 0.283 nan 8.210 nan 0.000 0.409 516 H N 0.493 119.657 119.070 0.157 0.000 2.319 516 H HA -0.278 4.246 4.556 -0.054 0.000 0.299 516 H C 2.189 177.655 175.328 0.229 0.000 1.092 516 H CA 2.279 58.401 56.048 0.122 0.000 1.302 516 H CB -0.422 29.331 29.762 -0.016 0.000 1.373 516 H HN 0.203 nan 8.280 nan 0.000 0.497 517 F N 0.193 120.307 119.950 0.274 0.000 2.126 517 F HA -0.272 4.222 4.527 -0.054 0.000 0.299 517 F C 2.379 178.320 175.800 0.236 0.000 1.096 517 F CA 1.646 59.827 58.000 0.300 0.000 1.255 517 F CB -0.800 38.492 39.000 0.486 0.000 0.997 517 F HN 0.304 nan 8.300 nan 0.000 0.479 518 C N -0.110 119.425 119.300 0.393 0.000 2.429 518 C HA -0.174 4.254 4.460 -0.053 0.000 0.277 518 C C 2.573 177.560 174.990 -0.006 0.000 1.262 518 C CA 1.453 60.616 59.018 0.241 0.000 1.733 518 C CB -1.655 26.318 27.740 0.389 0.000 2.010 518 C HN 0.550 nan 8.230 nan 0.000 0.483 519 H N 0.603 119.668 119.070 -0.008 0.000 2.293 519 H HA -0.121 4.402 4.556 -0.054 0.000 0.300 519 H C 1.886 177.130 175.328 -0.140 0.000 1.082 519 H CA 2.157 58.156 56.048 -0.082 0.000 1.308 519 H CB -0.312 29.391 29.762 -0.098 0.000 1.375 519 H HN 0.375 nan 8.280 nan 0.000 0.495 520 D N -0.096 120.247 120.400 -0.096 0.000 2.123 520 D HA -0.138 4.470 4.640 -0.053 0.000 0.196 520 D C 2.170 178.351 176.300 -0.198 0.000 0.992 520 D CA 0.690 54.585 54.000 -0.175 0.000 0.833 520 D CB -0.380 40.285 40.800 -0.223 0.000 0.954 520 D HN 0.176 nan 8.370 nan 0.000 0.455 521 L N 0.045 121.106 121.223 -0.270 0.000 2.046 521 L HA -0.131 4.177 4.340 -0.053 0.000 0.208 521 L C 2.107 178.927 176.870 -0.083 0.000 1.077 521 L CA 1.310 56.023 54.840 -0.212 0.000 0.747 521 L CB -0.274 41.669 42.059 -0.193 0.000 0.896 521 L HN -0.084 nan 8.230 nan 0.000 0.432 522 V N -1.119 118.766 119.914 -0.047 0.000 2.453 522 V HA -0.199 3.889 4.120 -0.053 0.000 0.247 522 V C 2.532 178.577 176.094 -0.082 0.000 1.048 522 V CA 1.635 63.922 62.300 -0.021 0.000 1.049 522 V CB -0.319 31.502 31.823 -0.004 0.000 0.672 522 V HN 0.494 nan 8.190 nan 0.000 0.457 523 S N 0.241 115.890 115.700 -0.084 0.000 2.353 523 S HA -0.209 4.229 4.470 -0.053 0.000 0.222 523 S C 1.892 176.410 174.600 -0.136 0.000 1.035 523 S CA 1.894 60.040 58.200 -0.090 0.000 1.025 523 S CB -0.450 62.707 63.200 -0.072 0.000 0.902 523 S HN 0.426 nan 8.310 nan 0.000 0.440 524 L N 1.044 122.165 121.223 -0.169 0.000 2.017 524 L HA -0.043 4.265 4.340 -0.053 0.000 0.208 524 L C 1.936 178.635 176.870 -0.285 0.000 1.073 524 L CA 1.838 56.547 54.840 -0.217 0.000 0.745 524 L CB -0.707 41.213 42.059 -0.232 0.000 0.894 524 L HN 0.372 nan 8.230 nan 0.000 0.432 525 C N 0.080 119.146 119.300 -0.389 0.000 2.926 525 C HA 0.293 4.721 4.460 -0.053 0.000 0.272 525 C C 0.617 175.164 174.990 -0.739 0.000 1.249 525 C CA -0.405 58.200 59.018 -0.688 0.000 1.691 525 C CB -1.326 25.666 27.740 -1.245 0.000 1.983 525 C HN 0.709 nan 8.230 nan 0.000 0.615 526 N N 0.371 118.831 118.700 -0.399 0.000 2.738 526 N HA -0.175 4.533 4.740 -0.053 0.000 0.249 526 N C 0.069 175.540 175.510 -0.064 0.000 1.047 526 N CA 0.741 53.678 53.050 -0.189 0.000 0.707 526 N CB -1.862 36.542 38.487 -0.139 0.000 0.937 526 N HN 0.596 nan 8.380 nan 0.000 0.545 527 F N -0.767 119.196 119.950 0.022 0.000 2.749 527 F HA 0.056 4.550 4.527 -0.054 0.000 0.300 527 F C 1.725 177.531 175.800 0.009 0.000 1.103 527 F CA -0.579 57.429 58.000 0.015 0.000 1.342 527 F CB 0.187 39.199 39.000 0.020 0.000 1.098 527 F HN 0.210 nan 8.300 nan 0.000 0.586 528 H N 2.276 121.403 119.070 0.095 0.000 3.115 528 H HA -0.131 4.393 4.556 -0.054 0.000 0.324 528 H C 1.209 176.514 175.328 -0.039 0.000 1.007 528 H CA 0.724 56.773 56.048 0.002 0.000 1.385 528 H CB 0.313 30.051 29.762 -0.040 0.000 1.351 528 H HN 0.315 nan 8.280 nan 0.000 0.592 529 N N 3.106 121.666 118.700 -0.233 0.000 2.073 529 N HA -0.283 4.425 4.740 -0.053 0.000 0.199 529 N C 0.348 175.681 175.510 -0.295 0.000 1.023 529 N CA 1.804 54.643 53.050 -0.352 0.000 0.880 529 N CB -0.031 38.074 38.487 -0.636 0.000 1.052 529 N HN 0.615 nan 8.380 nan 0.000 0.449 530 Y N 0.180 120.705 120.300 0.375 0.000 2.681 530 Y HA 0.245 4.763 4.550 -0.054 0.000 0.267 530 Y C 0.117 176.048 175.900 0.052 0.000 1.166 530 Y CA -1.177 57.021 58.100 0.163 0.000 1.209 530 Y CB 0.341 38.862 38.460 0.103 0.000 1.161 530 Y HN -0.017 nan 8.280 nan 0.000 0.534 531 D N 0.000 120.503 120.400 0.172 0.000 6.856 531 D HA 0.000 4.608 4.640 -0.053 0.000 0.175 531 D CA 0.000 54.041 54.000 0.068 0.000 0.868 531 D CB 0.000 40.841 40.800 0.068 0.000 0.688 531 D HN 0.000 nan 8.370 nan 0.000 0.683