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 1fkm_1_A DATA FIRST_RESID 249 DATA SEQUENCE NSIIQRISKF DNILKDKTII NQQDLRQISW NGIPKIHRPV VWKLLIGYLP DATA SEQUENCE VNTKRQEGFL QRKRKEYRDS LKHTFSDQHS RDIPTWHQIE IDIPRTNPHI DATA SEQUENCE PLYQFKSVQN SLQRILYLWA IRHPASGYVQ GINDLVTPFF ETFLTEYLPP DATA SEQUENCE SQIDDVEIKD PSTYXVDEQI TDLEADTFWC LTKLLEQITD NYIHGQPGIL DATA SEQUENCE RQVKNLSQLV KRIDADLYNH FQNEHVEFIQ FAFRWXNCLL XREFQXGTVI DATA SEQUENCE RXWDTYLSET SXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XSLNEFHVFV CAAFLIKWSD QLXEXDFQET DATA SEQUENCE ITFLQNPPTK DWTETDIEXL LSEAFIWQSL YK 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 249 N HA 0.000 nan 4.740 nan 0.000 0.220 249 N C 0.000 175.538 175.510 0.047 0.000 1.280 249 N CA 0.000 53.076 53.050 0.044 0.000 0.885 249 N CB 0.000 38.516 38.487 0.049 0.000 1.341 250 S N 0.330 116.055 115.700 0.042 0.000 2.584 250 S HA 0.252 4.722 4.470 -0.001 0.000 0.270 250 S C 1.616 176.244 174.600 0.048 0.000 1.346 250 S CA -0.340 57.883 58.200 0.038 0.000 1.018 250 S CB 0.570 63.789 63.200 0.031 0.000 0.899 250 S HN 0.258 nan 8.310 nan 0.000 0.542 251 I N 3.824 124.417 120.570 0.038 0.000 2.163 251 I HA -0.169 4.001 4.170 -0.001 0.000 0.243 251 I C 2.096 178.240 176.117 0.045 0.000 1.085 251 I CA 1.242 62.563 61.300 0.036 0.000 1.347 251 I CB -0.508 37.502 38.000 0.016 0.000 1.044 251 I HN 0.625 nan 8.210 nan 0.000 0.408 252 I N -0.085 120.507 120.570 0.036 0.000 2.226 252 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 252 I C 2.539 178.694 176.117 0.063 0.000 1.100 252 I CA 1.454 62.778 61.300 0.040 0.000 1.374 252 I CB -1.350 36.666 38.000 0.027 0.000 1.057 252 I HN 0.344 nan 8.210 nan 0.000 0.413 253 Q N 1.291 121.128 119.800 0.061 0.000 2.050 253 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 253 Q C 2.419 178.483 176.000 0.107 0.000 0.980 253 Q CA 1.774 57.618 55.803 0.069 0.000 0.840 253 Q CB -0.293 28.477 28.738 0.053 0.000 0.898 253 Q HN 0.314 nan 8.270 nan 0.000 0.424 254 R N -0.403 120.174 120.500 0.129 0.000 2.096 254 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 254 R C 2.158 178.648 176.300 0.318 0.000 1.127 254 R CA 1.573 57.803 56.100 0.215 0.000 0.968 254 R CB -0.321 30.100 30.300 0.202 0.000 0.861 254 R HN 0.402 nan 8.270 nan 0.000 0.440 255 I N -0.094 120.610 120.570 0.223 0.000 2.286 255 I HA -0.276 3.893 4.170 -0.001 0.000 0.248 255 I C 2.480 178.788 176.117 0.319 0.000 1.115 255 I CA 1.349 62.820 61.300 0.285 0.000 1.392 255 I CB -0.292 37.792 38.000 0.139 0.000 1.065 255 I HN 0.253 nan 8.210 nan 0.000 0.418 256 S N 0.707 116.523 115.700 0.193 0.000 2.383 256 S HA -0.179 4.291 4.470 -0.001 0.000 0.227 256 S C 2.013 176.682 174.600 0.115 0.000 1.026 256 S CA 1.328 59.611 58.200 0.138 0.000 0.981 256 S CB -0.066 63.185 63.200 0.085 0.000 0.818 256 S HN 0.329 nan 8.310 nan 0.000 0.472 257 K N -0.293 120.177 120.400 0.116 0.000 2.057 257 K HA -0.071 4.249 4.320 -0.001 0.000 0.207 257 K C 1.731 178.300 176.600 -0.052 0.000 1.049 257 K CA 1.631 57.928 56.287 0.018 0.000 0.931 257 K CB -0.370 32.124 32.500 -0.010 0.000 0.714 257 K HN 0.389 nan 8.250 nan 0.000 0.440 258 F N 2.003 121.898 119.950 -0.092 0.000 2.186 258 F HA -0.168 4.359 4.527 -0.001 0.000 0.299 258 F C 2.094 177.720 175.800 -0.290 0.000 1.090 258 F CA 1.217 59.057 58.000 -0.265 0.000 1.307 258 F CB -0.237 38.435 39.000 -0.547 0.000 1.019 258 F HN 0.039 nan 8.300 nan 0.000 0.489 259 D N 0.061 120.484 120.400 0.039 0.000 2.104 259 D HA -0.185 4.454 4.640 -0.001 0.000 0.194 259 D C 1.781 178.098 176.300 0.029 0.000 0.994 259 D CA 1.226 55.276 54.000 0.083 0.000 0.830 259 D CB -0.487 40.406 40.800 0.154 0.000 0.959 259 D HN 0.259 nan 8.370 nan 0.000 0.452 260 N N 0.453 119.158 118.700 0.009 0.000 2.453 260 N HA -0.033 4.707 4.740 -0.001 0.000 0.183 260 N C 1.967 177.456 175.510 -0.036 0.000 1.041 260 N CA 0.228 53.271 53.050 -0.010 0.000 0.900 260 N CB 0.158 38.637 38.487 -0.014 0.000 0.961 260 N HN 0.341 nan 8.380 nan 0.000 0.443 261 I N 0.183 120.713 120.570 -0.067 0.000 2.480 261 I HA -0.082 4.087 4.170 -0.001 0.000 0.251 261 I C 1.747 177.835 176.117 -0.047 0.000 1.124 261 I CA 0.625 61.875 61.300 -0.083 0.000 1.444 261 I CB 0.114 38.019 38.000 -0.159 0.000 1.098 261 I HN 0.001 nan 8.210 nan 0.000 0.428 262 L N 0.009 121.213 121.223 -0.032 0.000 2.298 262 L HA 0.070 4.409 4.340 -0.001 0.000 0.209 262 L C 0.541 177.419 176.870 0.013 0.000 1.084 262 L CA 0.600 55.440 54.840 -0.001 0.000 0.816 262 L CB -0.112 41.956 42.059 0.015 0.000 0.967 262 L HN 0.030 nan 8.230 nan 0.000 0.460 263 K N 0.262 120.673 120.400 0.018 0.000 2.164 263 K HA 0.205 4.524 4.320 -0.001 0.000 0.258 263 K C -0.558 176.048 176.600 0.010 0.000 0.951 263 K CA -0.770 55.530 56.287 0.022 0.000 0.844 263 K CB 1.388 33.912 32.500 0.040 0.000 1.099 263 K HN -0.165 nan 8.250 nan 0.000 0.435 264 D N 1.608 122.012 120.400 0.007 0.000 2.737 264 D HA -0.162 4.478 4.640 -0.001 0.000 0.238 264 D C -0.007 176.291 176.300 -0.004 0.000 1.157 264 D CA 0.880 54.881 54.000 0.002 0.000 0.694 264 D CB -0.167 40.635 40.800 0.004 0.000 1.021 264 D HN 0.544 nan 8.370 nan 0.000 0.420 265 K N -0.528 119.868 120.400 -0.007 0.000 2.558 265 K HA 0.081 4.401 4.320 -0.001 0.000 0.215 265 K C 1.243 177.835 176.600 -0.014 0.000 1.298 265 K CA 1.023 57.303 56.287 -0.012 0.000 1.008 265 K CB 0.270 32.760 32.500 -0.017 0.000 1.073 265 K HN 0.329 nan 8.250 nan 0.000 0.606 266 T N 0.754 115.301 114.554 -0.013 0.000 13.132 266 T HA -0.274 4.075 4.350 -0.001 0.000 0.419 266 T C 0.483 175.170 174.700 -0.021 0.000 1.442 266 T CA 1.965 64.056 62.100 -0.015 0.000 2.366 266 T CB -0.970 67.890 68.868 -0.014 0.000 2.813 266 T HN 0.265 nan 8.240 nan 0.000 0.650 267 I N 2.241 122.798 120.570 -0.022 0.000 2.354 267 I HA 0.404 4.574 4.170 -0.001 0.000 0.286 267 I C 0.187 176.288 176.117 -0.027 0.000 1.007 267 I CA -0.706 60.577 61.300 -0.027 0.000 1.167 267 I CB 1.197 39.181 38.000 -0.027 0.000 1.320 267 I HN 0.327 nan 8.210 nan 0.000 0.458 268 I N 5.837 126.390 120.570 -0.028 0.000 2.618 268 I HA -0.037 4.132 4.170 -0.001 0.000 0.284 268 I C 0.934 177.035 176.117 -0.027 0.000 1.146 268 I CA 0.155 61.439 61.300 -0.025 0.000 1.425 268 I CB 0.159 38.147 38.000 -0.019 0.000 1.383 268 I HN 0.591 nan 8.210 nan 0.000 0.562 269 N N 5.990 124.672 118.700 -0.030 0.000 2.448 269 N HA -0.037 4.702 4.740 -0.001 0.000 0.250 269 N C 0.776 176.269 175.510 -0.028 0.000 1.136 269 N CA 0.069 53.101 53.050 -0.031 0.000 0.953 269 N CB 0.951 39.416 38.487 -0.038 0.000 1.251 269 N HN 0.567 nan 8.380 nan 0.000 0.502 270 Q N 3.020 122.809 119.800 -0.019 0.000 2.112 270 Q HA -0.220 4.120 4.340 -0.001 0.000 0.206 270 Q C 1.461 177.455 176.000 -0.009 0.000 0.987 270 Q CA 1.938 57.737 55.803 -0.007 0.000 0.858 270 Q CB 0.121 28.857 28.738 -0.004 0.000 0.905 270 Q HN 0.664 nan 8.270 nan 0.000 0.420 271 Q N -0.322 119.468 119.800 -0.018 0.000 2.020 271 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 271 Q C 1.765 177.744 176.000 -0.035 0.000 0.982 271 Q CA 1.505 57.295 55.803 -0.022 0.000 0.838 271 Q CB -0.131 28.592 28.738 -0.026 0.000 0.899 271 Q HN 0.518 nan 8.270 nan 0.000 0.423 272 D N 0.616 120.986 120.400 -0.050 0.000 2.123 272 D HA -0.155 4.484 4.640 -0.001 0.000 0.196 272 D C 1.938 178.179 176.300 -0.099 0.000 0.992 272 D CA 0.768 54.721 54.000 -0.078 0.000 0.833 272 D CB -0.165 40.582 40.800 -0.088 0.000 0.954 272 D HN 0.097 nan 8.370 nan 0.000 0.455 273 L N 1.300 122.479 121.223 -0.073 0.000 2.017 273 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 273 L C 2.285 179.156 176.870 0.002 0.000 1.073 273 L CA 1.624 56.429 54.840 -0.059 0.000 0.745 273 L CB -0.272 41.789 42.059 0.004 0.000 0.894 273 L HN -0.142 nan 8.230 nan 0.000 0.432 274 R N -0.989 119.525 120.500 0.024 0.000 2.081 274 R HA -0.210 4.129 4.340 -0.001 0.000 0.235 274 R C 2.289 178.636 176.300 0.079 0.000 1.131 274 R CA 1.667 57.807 56.100 0.065 0.000 0.960 274 R CB -0.469 29.861 30.300 0.051 0.000 0.856 274 R HN 0.584 nan 8.270 nan 0.000 0.436 275 Q N 0.955 120.762 119.800 0.010 0.000 2.030 275 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 275 Q C 2.074 178.079 176.000 0.007 0.000 0.986 275 Q CA 1.694 57.485 55.803 -0.019 0.000 0.843 275 Q CB -0.097 28.601 28.738 -0.066 0.000 0.904 275 Q HN 0.423 nan 8.270 nan 0.000 0.420 276 I N -0.081 120.460 120.570 -0.047 0.000 2.406 276 I HA -0.163 4.007 4.170 -0.001 0.000 0.249 276 I C 1.772 177.971 176.117 0.137 0.000 1.122 276 I CA 0.861 62.126 61.300 -0.059 0.000 1.431 276 I CB 0.066 37.850 38.000 -0.360 0.000 1.087 276 I HN 0.155 nan 8.210 nan 0.000 0.424 277 S N 0.128 115.943 115.700 0.193 0.000 2.419 277 S HA -0.228 4.242 4.470 -0.001 0.000 0.233 277 S C 1.372 176.133 174.600 0.268 0.000 1.016 277 S CA 1.151 59.563 58.200 0.353 0.000 0.974 277 S CB -0.491 62.898 63.200 0.314 0.000 0.786 277 S HN 0.664 nan 8.310 nan 0.000 0.492 278 W N 3.000 124.327 121.300 0.044 0.000 2.350 278 W HA -0.075 4.585 4.660 -0.001 0.000 0.289 278 W C 1.185 177.715 176.519 0.019 0.000 1.215 278 W CA 0.983 58.317 57.345 -0.019 0.000 1.236 278 W CB -0.125 29.259 29.460 -0.127 0.000 1.130 278 W HN 0.239 nan 8.180 nan 0.000 0.541 279 N N 0.005 118.921 118.700 0.361 0.000 2.314 279 N HA 0.219 4.958 4.740 -0.001 0.000 0.200 279 N C 0.145 175.775 175.510 0.201 0.000 1.135 279 N CA 1.263 54.479 53.050 0.277 0.000 0.835 279 N CB 0.225 38.842 38.487 0.218 0.000 0.989 279 N HN 0.098 nan 8.380 nan 0.000 0.478 280 G N 0.767 109.684 108.800 0.195 0.000 2.742 280 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.686 280 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.686 280 G C -1.145 173.865 174.900 0.183 0.000 1.220 280 G CA -0.942 44.255 45.100 0.161 0.000 0.783 280 G HN 0.117 nan 8.290 nan 0.000 0.646 281 I N 2.790 123.414 120.570 0.090 0.000 2.378 281 I HA 0.348 4.518 4.170 -0.001 0.000 0.291 281 I C -2.030 173.951 176.117 -0.226 0.000 0.992 281 I CA -2.369 58.843 61.300 -0.146 0.000 1.154 281 I CB 2.461 40.478 38.000 0.027 0.000 1.315 281 I HN 0.205 nan 8.210 nan 0.000 0.448 282 P HA -0.023 nan 4.420 nan 0.000 0.264 282 P C 0.346 177.528 177.300 -0.195 0.000 1.183 282 P CA -0.137 62.828 63.100 -0.224 0.000 0.763 282 P CB 0.502 32.085 31.700 -0.196 0.000 0.807 283 K N 4.058 124.365 120.400 -0.155 0.000 2.113 283 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 283 K C 1.708 178.190 176.600 -0.197 0.000 1.047 283 K CA 1.561 57.748 56.287 -0.166 0.000 0.928 283 K CB -0.835 31.584 32.500 -0.136 0.000 0.716 283 K HN 0.346 nan 8.250 nan 0.000 0.446 284 I N 0.971 121.400 120.570 -0.234 0.000 2.567 284 I HA -0.239 3.930 4.170 -0.001 0.000 0.257 284 I C 1.288 177.207 176.117 -0.330 0.000 1.184 284 I CA 1.406 62.528 61.300 -0.295 0.000 1.451 284 I CB 0.018 37.800 38.000 -0.364 0.000 1.089 284 I HN 0.308 nan 8.210 nan 0.000 0.441 285 H N -0.597 118.372 119.070 -0.168 0.000 2.592 285 H HA 0.157 4.713 4.556 -0.001 0.000 0.265 285 H C 2.103 177.364 175.328 -0.111 0.000 0.955 285 H CA -0.075 55.891 56.048 -0.137 0.000 1.175 285 H CB 0.266 29.901 29.762 -0.211 0.000 1.433 285 H HN 0.155 nan 8.280 nan 0.000 0.537 286 R N 0.596 121.041 120.500 -0.092 0.000 2.096 286 R HA -0.132 4.207 4.340 -0.001 0.000 0.240 286 R C -0.773 175.448 176.300 -0.133 0.000 1.139 286 R CA 1.766 57.730 56.100 -0.225 0.000 0.952 286 R CB -1.279 28.690 30.300 -0.551 0.000 0.854 286 R HN 0.342 nan 8.270 nan 0.000 0.436 287 P HA -0.174 nan 4.420 nan 0.000 0.214 287 P C 1.563 178.926 177.300 0.105 0.000 1.169 287 P CA 1.268 64.415 63.100 0.079 0.000 0.908 287 P CB -0.040 31.652 31.700 -0.012 0.000 0.791 288 V N -0.595 119.368 119.914 0.082 0.000 2.295 288 V HA -0.200 3.920 4.120 -0.001 0.000 0.246 288 V C 2.473 178.688 176.094 0.201 0.000 1.049 288 V CA 1.849 64.215 62.300 0.110 0.000 1.024 288 V CB -1.260 30.625 31.823 0.103 0.000 0.648 288 V HN -0.051 nan 8.190 nan 0.000 0.447 289 V N -1.638 118.430 119.914 0.256 0.000 2.343 289 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 289 V C 2.179 178.557 176.094 0.474 0.000 1.051 289 V CA 1.877 64.377 62.300 0.333 0.000 1.036 289 V CB -0.777 31.266 31.823 0.367 0.000 0.654 289 V HN 0.619 nan 8.190 nan 0.000 0.451 290 W N 0.948 122.413 121.300 0.275 0.000 2.358 290 W HA -0.088 4.572 4.660 -0.001 0.000 0.303 290 W C 2.518 179.259 176.519 0.370 0.000 1.208 290 W CA 1.181 58.749 57.345 0.372 0.000 1.274 290 W CB -0.645 29.147 29.460 0.553 0.000 1.138 290 W HN 0.198 nan 8.180 nan 0.000 0.515 291 K N -0.297 120.430 120.400 0.546 0.000 2.148 291 K HA -0.117 4.203 4.320 -0.001 0.000 0.204 291 K C 1.995 178.763 176.600 0.281 0.000 1.050 291 K CA 1.181 57.710 56.287 0.402 0.000 0.942 291 K CB -0.634 32.032 32.500 0.276 0.000 0.724 291 K HN 0.175 nan 8.250 nan 0.000 0.446 292 L N 0.681 122.033 121.223 0.215 0.000 2.044 292 L HA -0.140 4.200 4.340 -0.001 0.000 0.205 292 L C 2.245 179.191 176.870 0.126 0.000 1.075 292 L CA 0.969 55.881 54.840 0.121 0.000 0.747 292 L CB -0.323 41.796 42.059 0.101 0.000 0.903 292 L HN 0.143 nan 8.230 nan 0.000 0.435 293 L N -0.524 120.803 121.223 0.172 0.000 2.141 293 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 293 L C 2.347 179.280 176.870 0.106 0.000 1.094 293 L CA 1.176 56.090 54.840 0.125 0.000 0.763 293 L CB -0.223 41.909 42.059 0.122 0.000 0.908 293 L HN 0.263 nan 8.230 nan 0.000 0.437 294 I N -0.201 120.464 120.570 0.158 0.000 3.564 294 I HA -0.016 4.153 4.170 -0.001 0.000 0.294 294 I C 1.195 177.393 176.117 0.135 0.000 1.289 294 I CA 0.672 62.057 61.300 0.142 0.000 1.325 294 I CB -0.100 38.016 38.000 0.194 0.000 1.039 294 I HN 0.438 nan 8.210 nan 0.000 0.474 295 G N 0.365 109.241 108.800 0.125 0.000 2.132 295 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.228 295 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.228 295 G C 0.291 175.265 174.900 0.122 0.000 1.000 295 G CA 0.435 45.586 45.100 0.085 0.000 0.693 295 G HN 0.463 nan 8.290 nan 0.000 0.515 296 Y N -0.173 120.137 120.300 0.016 0.000 2.222 296 Y HA 0.614 5.164 4.550 -0.001 0.000 0.290 296 Y C 1.453 177.229 175.900 -0.207 0.000 1.123 296 Y CA 0.574 58.703 58.100 0.049 0.000 1.120 296 Y CB -0.246 38.312 38.460 0.164 0.000 1.060 296 Y HN 0.302 nan 8.280 nan 0.000 0.508 297 L N 4.654 125.731 121.223 -0.244 0.000 2.410 297 L HA 0.306 4.646 4.340 -0.001 0.000 0.273 297 L C -2.415 174.175 176.870 -0.465 0.000 1.144 297 L CA -2.069 52.490 54.840 -0.468 0.000 0.863 297 L CB 0.151 42.118 42.059 -0.152 0.000 1.140 297 L HN 0.100 nan 8.230 nan 0.000 0.463 298 P HA 0.008 nan 4.420 nan 0.000 0.271 298 P C 0.871 178.040 177.300 -0.219 0.000 1.216 298 P CA -0.211 62.636 63.100 -0.423 0.000 0.776 298 P CB 1.003 32.430 31.700 -0.456 0.000 0.881 299 V N -0.609 119.217 119.914 -0.146 0.000 2.759 299 V HA -0.052 4.067 4.120 -0.001 0.000 0.256 299 V C 1.070 177.120 176.094 -0.074 0.000 1.080 299 V CA 0.994 63.242 62.300 -0.086 0.000 1.101 299 V CB -1.347 30.440 31.823 -0.059 0.000 0.698 299 V HN 0.482 nan 8.190 nan 0.000 0.477 300 N N 2.414 121.063 118.700 -0.085 0.000 2.402 300 N HA 0.047 4.786 4.740 -0.001 0.000 0.252 300 N C 1.400 176.873 175.510 -0.062 0.000 1.118 300 N CA 0.917 53.930 53.050 -0.062 0.000 0.945 300 N CB 1.326 39.779 38.487 -0.057 0.000 1.147 300 N HN 0.636 nan 8.380 nan 0.000 0.495 301 T N 1.707 116.234 114.554 -0.044 0.000 2.778 301 T HA -0.186 4.163 4.350 -0.001 0.000 0.269 301 T C 1.320 176.004 174.700 -0.026 0.000 1.050 301 T CA 1.264 63.343 62.100 -0.035 0.000 1.137 301 T CB -0.042 68.814 68.868 -0.021 0.000 0.860 301 T HN 0.411 nan 8.240 nan 0.000 0.468 302 K N 0.694 121.080 120.400 -0.023 0.000 2.362 302 K HA 0.123 4.443 4.320 -0.001 0.000 0.200 302 K C 2.367 178.961 176.600 -0.010 0.000 1.046 302 K CA 0.689 56.968 56.287 -0.013 0.000 0.952 302 K CB -0.030 32.464 32.500 -0.012 0.000 0.753 302 K HN 0.398 nan 8.250 nan 0.000 0.466 303 R N -0.019 120.468 120.500 -0.022 0.000 2.334 303 R HA 0.107 4.446 4.340 -0.001 0.000 0.212 303 R C 1.576 177.882 176.300 0.010 0.000 0.897 303 R CA 0.061 56.156 56.100 -0.009 0.000 1.056 303 R CB 0.280 30.561 30.300 -0.032 0.000 1.046 303 R HN 0.256 nan 8.270 nan 0.000 0.513 304 Q N 0.998 120.789 119.800 -0.014 0.000 2.046 304 Q HA -0.199 4.141 4.340 -0.001 0.000 0.200 304 Q C 1.830 177.869 176.000 0.065 0.000 0.975 304 Q CA 1.452 57.257 55.803 0.004 0.000 0.836 304 Q CB -0.006 28.712 28.738 -0.032 0.000 0.896 304 Q HN 0.359 nan 8.270 nan 0.000 0.428 305 E N 0.346 120.568 120.200 0.037 0.000 2.049 305 E HA -0.209 4.141 4.350 -0.001 0.000 0.198 305 E C 2.039 178.664 176.600 0.042 0.000 1.007 305 E CA 1.395 57.817 56.400 0.037 0.000 0.809 305 E CB -0.271 29.443 29.700 0.023 0.000 0.749 305 E HN 0.407 nan 8.360 nan 0.000 0.450 306 G N 0.193 109.020 108.800 0.044 0.000 2.408 306 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.217 306 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.217 306 G C 1.365 176.282 174.900 0.028 0.000 1.150 306 G CA 0.619 45.738 45.100 0.032 0.000 0.776 306 G HN 0.390 nan 8.290 nan 0.000 0.542 307 F N 1.276 121.174 119.950 -0.086 0.000 2.069 307 F HA -0.024 4.502 4.527 -0.001 0.000 0.298 307 F C 2.427 178.141 175.800 -0.143 0.000 1.113 307 F CA 1.357 59.276 58.000 -0.136 0.000 1.214 307 F CB -0.233 38.651 39.000 -0.192 0.000 0.978 307 F HN 0.046 nan 8.300 nan 0.000 0.474 308 L N -0.071 121.118 121.223 -0.056 0.000 2.046 308 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 308 L C 2.563 179.388 176.870 -0.076 0.000 1.077 308 L CA 1.533 56.315 54.840 -0.096 0.000 0.747 308 L CB -0.916 41.172 42.059 0.048 0.000 0.896 308 L HN 0.251 nan 8.230 nan 0.000 0.432 309 Q N -0.249 119.529 119.800 -0.037 0.000 2.061 309 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 309 Q C 2.386 178.368 176.000 -0.030 0.000 0.984 309 Q CA 1.568 57.368 55.803 -0.005 0.000 0.846 309 Q CB -0.136 28.605 28.738 0.005 0.000 0.902 309 Q HN 0.465 nan 8.270 nan 0.000 0.421 310 R N 0.296 120.733 120.500 -0.106 0.000 2.075 310 R HA -0.067 4.272 4.340 -0.001 0.000 0.232 310 R C 2.190 178.407 176.300 -0.138 0.000 1.126 310 R CA 0.829 56.857 56.100 -0.120 0.000 0.963 310 R CB -0.022 30.179 30.300 -0.165 0.000 0.858 310 R HN 0.051 nan 8.270 nan 0.000 0.435 311 K N 0.744 120.955 120.400 -0.314 0.000 2.057 311 K HA -0.077 4.243 4.320 -0.001 0.000 0.206 311 K C 2.056 178.839 176.600 0.304 0.000 1.050 311 K CA 1.247 57.385 56.287 -0.249 0.000 0.935 311 K CB -0.174 31.922 32.500 -0.673 0.000 0.715 311 K HN 0.187 nan 8.250 nan 0.000 0.439 312 R N 0.851 121.486 120.500 0.226 0.000 2.115 312 R HA -0.036 4.304 4.340 -0.001 0.000 0.226 312 R C 2.362 178.844 176.300 0.302 0.000 1.100 312 R CA 1.101 57.394 56.100 0.322 0.000 0.980 312 R CB -0.095 30.335 30.300 0.216 0.000 0.875 312 R HN 0.148 nan 8.270 nan 0.000 0.445 313 K N 1.208 121.723 120.400 0.192 0.000 2.103 313 K HA -0.172 4.147 4.320 -0.001 0.000 0.204 313 K C 1.922 178.628 176.600 0.178 0.000 1.052 313 K CA 1.318 57.695 56.287 0.151 0.000 0.945 313 K CB 0.119 32.669 32.500 0.084 0.000 0.722 313 K HN 0.112 nan 8.250 nan 0.000 0.443 314 E N -0.435 119.906 120.200 0.234 0.000 2.077 314 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 314 E C 1.857 178.650 176.600 0.321 0.000 0.989 314 E CA 1.084 57.654 56.400 0.284 0.000 0.800 314 E CB -0.193 29.736 29.700 0.381 0.000 0.746 314 E HN 0.390 nan 8.360 nan 0.000 0.452 315 Y N 1.435 121.919 120.300 0.307 0.000 2.097 315 Y HA -0.225 4.324 4.550 -0.001 0.000 0.282 315 Y C 2.235 178.126 175.900 -0.015 0.000 1.152 315 Y CA 2.032 60.163 58.100 0.050 0.000 1.136 315 Y CB -0.188 38.322 38.460 0.084 0.000 0.975 315 Y HN -0.089 nan 8.280 nan 0.000 0.498 316 R N 0.146 120.668 120.500 0.036 0.000 2.080 316 R HA -0.183 4.156 4.340 -0.001 0.000 0.236 316 R C 1.880 178.131 176.300 -0.082 0.000 1.137 316 R CA 1.739 57.810 56.100 -0.049 0.000 0.943 316 R CB -0.495 29.864 30.300 0.098 0.000 0.846 316 R HN 0.422 nan 8.270 nan 0.000 0.431 317 D N 0.085 120.478 120.400 -0.013 0.000 2.117 317 D HA -0.100 4.539 4.640 -0.001 0.000 0.197 317 D C 1.981 178.256 176.300 -0.042 0.000 0.987 317 D CA 1.309 55.304 54.000 -0.008 0.000 0.829 317 D CB -0.260 40.549 40.800 0.016 0.000 0.961 317 D HN 0.071 nan 8.370 nan 0.000 0.460 318 S N 0.489 116.133 115.700 -0.093 0.000 2.368 318 S HA -0.121 4.348 4.470 -0.001 0.000 0.225 318 S C 1.879 176.334 174.600 -0.242 0.000 1.030 318 S CA 0.382 58.502 58.200 -0.133 0.000 0.999 318 S CB -0.195 62.896 63.200 -0.182 0.000 0.844 318 S HN 0.114 nan 8.310 nan 0.000 0.459 319 L N 1.909 122.894 121.223 -0.396 0.000 2.056 319 L HA 0.041 4.380 4.340 -0.001 0.000 0.207 319 L C 2.239 178.922 176.870 -0.312 0.000 1.078 319 L CA 1.692 56.237 54.840 -0.493 0.000 0.749 319 L CB -0.515 41.237 42.059 -0.512 0.000 0.901 319 L HN 0.168 nan 8.230 nan 0.000 0.433 320 K N -1.676 118.678 120.400 -0.077 0.000 2.057 320 K HA -0.277 4.043 4.320 -0.001 0.000 0.207 320 K C 2.270 178.900 176.600 0.050 0.000 1.049 320 K CA 1.657 57.985 56.287 0.068 0.000 0.931 320 K CB -0.189 32.345 32.500 0.058 0.000 0.714 320 K HN 0.429 nan 8.250 nan 0.000 0.440 321 H N -0.318 118.699 119.070 -0.089 0.000 2.389 321 H HA -0.045 4.510 4.556 -0.001 0.000 0.299 321 H C 1.620 176.883 175.328 -0.108 0.000 1.081 321 H CA 1.981 57.983 56.048 -0.077 0.000 1.345 321 H CB -0.176 29.539 29.762 -0.077 0.000 1.393 321 H HN 0.122 nan 8.280 nan 0.000 0.520 322 T N -0.237 114.159 114.554 -0.264 0.000 3.148 322 T HA 0.062 4.411 4.350 -0.001 0.000 0.253 322 T C -0.672 173.846 174.700 -0.302 0.000 1.134 322 T CA -0.160 61.733 62.100 -0.344 0.000 1.051 322 T CB -0.608 68.034 68.868 -0.378 0.000 0.959 322 T HN 0.060 nan 8.240 nan 0.000 0.525 323 F N 2.040 121.919 119.950 -0.118 0.000 2.444 323 F HA 0.373 4.900 4.527 -0.001 0.000 0.342 323 F C 1.189 176.874 175.800 -0.192 0.000 1.121 323 F CA -1.640 56.256 58.000 -0.174 0.000 0.997 323 F CB 1.436 40.325 39.000 -0.185 0.000 1.130 323 F HN 0.138 nan 8.300 nan 0.000 0.454 324 S N 0.384 116.081 115.700 -0.005 0.000 3.427 324 S HA -0.327 4.142 4.470 -0.001 0.000 0.373 324 S C 0.293 174.825 174.600 -0.114 0.000 0.973 324 S CA 1.406 59.540 58.200 -0.110 0.000 1.218 324 S CB -1.536 61.595 63.200 -0.116 0.000 0.912 324 S HN 0.860 nan 8.310 nan 0.000 0.483 325 D N 0.622 120.936 120.400 -0.143 0.000 3.099 325 D HA 0.121 4.760 4.640 -0.001 0.000 0.291 325 D C 0.964 177.192 176.300 -0.120 0.000 1.209 325 D CA 0.727 54.647 54.000 -0.133 0.000 1.032 325 D CB 0.245 40.921 40.800 -0.207 0.000 1.324 325 D HN 0.819 nan 8.370 nan 0.000 0.440 326 Q N -0.779 118.920 119.800 -0.168 0.000 2.173 326 Q HA 0.369 4.709 4.340 -0.001 0.000 0.186 326 Q C -0.832 175.116 176.000 -0.087 0.000 1.018 326 Q CA -0.468 55.321 55.803 -0.024 0.000 1.064 326 Q CB 0.740 29.430 28.738 -0.080 0.000 1.130 326 Q HN 0.179 nan 8.270 nan 0.000 0.553 327 H N -0.622 118.422 119.070 -0.043 0.000 2.380 327 H HA 0.475 5.031 4.556 -0.001 0.000 0.231 327 H C -1.196 174.123 175.328 -0.015 0.000 1.415 327 H CA -0.281 55.752 56.048 -0.025 0.000 1.433 327 H CB 1.006 30.757 29.762 -0.018 0.000 1.544 327 H HN 0.517 nan 8.280 nan 0.000 0.503 328 S N -0.159 115.573 115.700 0.053 0.000 2.823 328 S HA 0.361 4.831 4.470 -0.001 0.000 0.316 328 S C 0.981 175.606 174.600 0.042 0.000 1.116 328 S CA -1.147 57.079 58.200 0.042 0.000 0.911 328 S CB 1.367 64.577 63.200 0.017 0.000 1.276 328 S HN 0.530 nan 8.310 nan 0.000 0.565 329 R N 1.034 121.561 120.500 0.045 0.000 2.389 329 R HA 0.029 4.368 4.340 -0.001 0.000 0.210 329 R C 0.056 176.412 176.300 0.092 0.000 1.157 329 R CA 0.182 56.319 56.100 0.062 0.000 1.169 329 R CB -0.642 29.693 30.300 0.058 0.000 1.004 329 R HN 0.437 nan 8.270 nan 0.000 0.482 330 D N 1.655 122.111 120.400 0.093 0.000 2.137 330 D HA -0.215 4.424 4.640 -0.001 0.000 0.193 330 D C 1.930 178.366 176.300 0.227 0.000 0.993 330 D CA 1.190 55.305 54.000 0.192 0.000 0.846 330 D CB -0.132 40.760 40.800 0.155 0.000 0.990 330 D HN 0.047 nan 8.370 nan 0.000 0.448 331 I N 1.248 121.855 120.570 0.062 0.000 2.121 331 I HA -0.253 3.916 4.170 -0.001 0.000 0.243 331 I C -0.552 175.550 176.117 -0.025 0.000 1.047 331 I CA 1.713 62.971 61.300 -0.071 0.000 1.308 331 I CB -2.623 35.318 38.000 -0.098 0.000 1.015 331 I HN 0.057 nan 8.210 nan 0.000 0.410 332 P HA -0.123 nan 4.420 nan 0.000 0.216 332 P C 1.853 179.267 177.300 0.191 0.000 1.153 332 P CA 1.876 65.071 63.100 0.159 0.000 0.858 332 P CB -0.156 31.627 31.700 0.138 0.000 0.789 333 T N -1.536 113.152 114.554 0.223 0.000 2.788 333 T HA -0.185 4.164 4.350 -0.001 0.000 0.268 333 T C 1.400 176.276 174.700 0.292 0.000 1.044 333 T CA 0.884 63.147 62.100 0.270 0.000 1.139 333 T CB -0.873 68.173 68.868 0.297 0.000 0.867 333 T HN 0.274 nan 8.240 nan 0.000 0.454 334 W N 1.825 123.183 121.300 0.096 0.000 2.338 334 W HA -0.187 4.473 4.660 -0.001 0.000 0.304 334 W C 1.838 178.307 176.519 -0.084 0.000 1.212 334 W CA 1.445 58.715 57.345 -0.125 0.000 1.264 334 W CB -0.640 28.541 29.460 -0.465 0.000 1.142 334 W HN 0.547 nan 8.180 nan 0.000 0.512 335 H N -0.438 118.738 119.070 0.177 0.000 2.428 335 H HA -0.182 4.373 4.556 -0.001 0.000 0.296 335 H C 2.352 177.666 175.328 -0.023 0.000 1.062 335 H CA 1.582 57.666 56.048 0.060 0.000 1.350 335 H CB -0.206 29.627 29.762 0.119 0.000 1.403 335 H HN 0.241 nan 8.280 nan 0.000 0.533 336 Q N 1.107 120.986 119.800 0.132 0.000 2.124 336 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 336 Q C 1.930 177.874 176.000 -0.093 0.000 0.977 336 Q CA 1.409 57.265 55.803 0.088 0.000 0.850 336 Q CB 0.058 28.902 28.738 0.176 0.000 0.901 336 Q HN 0.540 nan 8.270 nan 0.000 0.429 337 I N 0.544 120.944 120.570 -0.282 0.000 2.500 337 I HA -0.178 3.991 4.170 -0.001 0.000 0.252 337 I C 2.425 178.294 176.117 -0.412 0.000 1.142 337 I CA 0.971 61.914 61.300 -0.596 0.000 1.451 337 I CB -0.291 37.353 38.000 -0.594 0.000 1.093 337 I HN 0.358 nan 8.210 nan 0.000 0.430 338 E N 1.708 121.704 120.200 -0.340 0.000 2.160 338 E HA -0.226 4.123 4.350 -0.001 0.000 0.195 338 E C 2.254 178.771 176.600 -0.138 0.000 0.991 338 E CA 1.228 57.474 56.400 -0.257 0.000 0.810 338 E CB 0.017 29.624 29.700 -0.155 0.000 0.742 338 E HN 0.507 nan 8.360 nan 0.000 0.466 339 I N 0.972 121.487 120.570 -0.091 0.000 2.439 339 I HA -0.204 3.966 4.170 -0.001 0.000 0.251 339 I C 1.496 177.592 176.117 -0.035 0.000 1.139 339 I CA 0.906 62.182 61.300 -0.039 0.000 1.438 339 I CB -0.055 37.949 38.000 0.008 0.000 1.085 339 I HN 0.043 nan 8.210 nan 0.000 0.427 340 D N 0.182 120.545 120.400 -0.061 0.000 2.277 340 D HA 0.012 4.652 4.640 -0.001 0.000 0.209 340 D C 2.265 178.531 176.300 -0.057 0.000 0.970 340 D CA 0.499 54.487 54.000 -0.020 0.000 0.874 340 D CB 0.191 41.034 40.800 0.073 0.000 0.982 340 D HN 0.052 nan 8.370 nan 0.000 0.504 341 I N 1.623 122.121 120.570 -0.121 0.000 2.069 341 I HA -0.207 3.963 4.170 -0.001 0.000 0.237 341 I C -0.641 175.437 176.117 -0.066 0.000 1.053 341 I CA 1.542 62.775 61.300 -0.112 0.000 1.311 341 I CB -2.333 35.569 38.000 -0.163 0.000 1.030 341 I HN -0.018 nan 8.210 nan 0.000 0.398 342 P HA -0.126 nan 4.420 nan 0.000 0.223 342 P C 1.165 178.450 177.300 -0.026 0.000 1.144 342 P CA 1.416 64.494 63.100 -0.038 0.000 0.783 342 P CB -0.097 31.580 31.700 -0.039 0.000 0.771 343 R N -1.967 118.517 120.500 -0.026 0.000 2.393 343 R HA 0.184 4.524 4.340 -0.001 0.000 0.244 343 R C 0.184 176.471 176.300 -0.022 0.000 0.920 343 R CA 0.148 56.238 56.100 -0.016 0.000 1.076 343 R CB -0.053 30.243 30.300 -0.006 0.000 1.119 343 R HN 0.098 nan 8.270 nan 0.000 0.524 344 T N 2.253 116.780 114.554 -0.043 0.000 2.856 344 T HA 0.083 4.432 4.350 -0.001 0.000 0.292 344 T C 0.212 174.819 174.700 -0.156 0.000 0.980 344 T CA -0.447 61.594 62.100 -0.098 0.000 1.091 344 T CB 0.643 69.430 68.868 -0.134 0.000 0.936 344 T HN 0.255 nan 8.240 nan 0.000 0.503 345 N N 2.804 121.400 118.700 -0.174 0.000 2.686 345 N HA -0.123 4.616 4.740 -0.001 0.000 0.261 345 N C -1.804 173.662 175.510 -0.073 0.000 1.001 345 N CA 0.161 53.096 53.050 -0.193 0.000 0.764 345 N CB -0.368 37.693 38.487 -0.711 0.000 0.898 345 N HN 0.529 nan 8.380 nan 0.000 0.544 346 P HA -0.153 nan 4.420 nan 0.000 0.225 346 P C 1.018 178.361 177.300 0.070 0.000 1.148 346 P CA 1.327 64.459 63.100 0.053 0.000 0.779 346 P CB -0.061 31.669 31.700 0.049 0.000 0.780 347 H N -1.147 117.904 119.070 -0.032 0.000 2.548 347 H HA 0.255 4.811 4.556 -0.001 0.000 0.265 347 H C 0.567 175.897 175.328 0.003 0.000 0.969 347 H CA -0.259 55.775 56.048 -0.023 0.000 1.155 347 H CB -0.587 29.155 29.762 -0.033 0.000 1.394 347 H HN 0.159 nan 8.280 nan 0.000 0.570 348 I N 2.517 122.879 120.570 -0.347 0.000 2.382 348 I HA 0.179 4.348 4.170 -0.001 0.000 0.286 348 I C -1.780 174.304 176.117 -0.055 0.000 1.002 348 I CA -2.418 58.776 61.300 -0.176 0.000 1.135 348 I CB 2.377 40.312 38.000 -0.108 0.000 1.288 348 I HN -0.196 nan 8.210 nan 0.000 0.448 349 P HA -0.234 nan 4.420 nan 0.000 0.216 349 P C 1.808 178.866 177.300 -0.404 0.000 1.154 349 P CA 1.026 63.981 63.100 -0.242 0.000 0.865 349 P CB 0.260 31.857 31.700 -0.173 0.000 0.789 350 L N -1.317 119.786 121.223 -0.201 0.000 2.051 350 L HA -0.223 4.116 4.340 -0.001 0.000 0.214 350 L C 1.889 178.548 176.870 -0.351 0.000 1.076 350 L CA 1.943 56.685 54.840 -0.163 0.000 0.758 350 L CB -1.493 40.386 42.059 -0.299 0.000 0.890 350 L HN 0.022 nan 8.230 nan 0.000 0.433 351 Y N -1.169 119.078 120.300 -0.090 0.000 2.578 351 Y HA -0.047 4.502 4.550 -0.001 0.000 0.297 351 Y C 2.180 177.999 175.900 -0.136 0.000 1.176 351 Y CA 0.456 58.498 58.100 -0.097 0.000 1.315 351 Y CB -0.308 38.083 38.460 -0.115 0.000 1.031 351 Y HN 0.351 nan 8.280 nan 0.000 0.524 352 Q N -1.126 118.561 119.800 -0.188 0.000 2.384 352 Q HA 0.119 4.459 4.340 -0.001 0.000 0.207 352 Q C -0.358 175.539 176.000 -0.172 0.000 0.904 352 Q CA -0.022 55.667 55.803 -0.190 0.000 0.933 352 Q CB 0.105 28.695 28.738 -0.247 0.000 1.077 352 Q HN 0.188 nan 8.270 nan 0.000 0.522 353 F N 1.315 121.239 119.950 -0.044 0.000 2.529 353 F HA 0.035 4.561 4.527 -0.001 0.000 0.365 353 F C 1.463 177.236 175.800 -0.044 0.000 1.102 353 F CA -0.131 57.843 58.000 -0.044 0.000 1.271 353 F CB 0.653 39.621 39.000 -0.054 0.000 1.120 353 F HN -0.173 nan 8.300 nan 0.000 0.579 354 K N 1.279 121.783 120.400 0.174 0.000 2.147 354 K HA -0.137 4.183 4.320 -0.001 0.000 0.205 354 K C 2.151 178.784 176.600 0.055 0.000 1.049 354 K CA 1.528 57.861 56.287 0.077 0.000 0.936 354 K CB -0.594 31.940 32.500 0.056 0.000 0.722 354 K HN 0.732 nan 8.250 nan 0.000 0.446 355 S N 0.322 116.058 115.700 0.060 0.000 2.382 355 S HA -0.098 4.372 4.470 -0.001 0.000 0.228 355 S C 2.227 176.849 174.600 0.037 0.000 1.027 355 S CA 1.308 59.523 58.200 0.023 0.000 0.991 355 S CB -0.656 62.526 63.200 -0.030 0.000 0.823 355 S HN -0.012 nan 8.310 nan 0.000 0.469 356 V N 2.112 122.060 119.914 0.057 0.000 2.379 356 V HA -0.150 3.969 4.120 -0.001 0.000 0.245 356 V C 2.918 178.941 176.094 -0.119 0.000 1.044 356 V CA 1.934 64.220 62.300 -0.024 0.000 1.036 356 V CB -0.988 30.825 31.823 -0.017 0.000 0.664 356 V HN 0.512 nan 8.190 nan 0.000 0.453 357 Q N 0.069 119.840 119.800 -0.049 0.000 2.084 357 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 357 Q C 2.226 178.175 176.000 -0.086 0.000 0.978 357 Q CA 1.684 57.445 55.803 -0.070 0.000 0.844 357 Q CB -0.248 28.466 28.738 -0.041 0.000 0.898 357 Q HN 0.632 nan 8.270 nan 0.000 0.426 358 N N -0.091 118.586 118.700 -0.038 0.000 2.188 358 N HA -0.084 4.655 4.740 -0.001 0.000 0.184 358 N C 1.796 177.314 175.510 0.013 0.000 1.018 358 N CA 1.074 54.120 53.050 -0.006 0.000 0.858 358 N CB -0.210 38.298 38.487 0.035 0.000 0.989 358 N HN 0.055 nan 8.380 nan 0.000 0.426 359 S N 1.184 116.882 115.700 -0.002 0.000 2.355 359 S HA 0.073 4.542 4.470 -0.001 0.000 0.222 359 S C 2.118 176.698 174.600 -0.033 0.000 1.031 359 S CA 0.567 58.788 58.200 0.034 0.000 0.993 359 S CB -0.164 63.081 63.200 0.075 0.000 0.859 359 S HN 0.235 nan 8.310 nan 0.000 0.453 360 L N 1.223 122.331 121.223 -0.192 0.000 2.131 360 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 360 L C 2.730 179.537 176.870 -0.105 0.000 1.092 360 L CA 1.203 55.932 54.840 -0.185 0.000 0.759 360 L CB -0.558 41.353 42.059 -0.247 0.000 0.903 360 L HN 0.324 nan 8.230 nan 0.000 0.435 361 Q N 0.759 120.470 119.800 -0.148 0.000 2.061 361 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 361 Q C 2.268 178.199 176.000 -0.115 0.000 0.984 361 Q CA 1.767 57.407 55.803 -0.273 0.000 0.846 361 Q CB -0.044 28.433 28.738 -0.435 0.000 0.902 361 Q HN 0.294 nan 8.270 nan 0.000 0.421 362 R N -0.336 120.217 120.500 0.087 0.000 2.075 362 R HA -0.045 4.294 4.340 -0.001 0.000 0.232 362 R C 2.449 178.920 176.300 0.285 0.000 1.126 362 R CA 1.561 57.847 56.100 0.310 0.000 0.963 362 R CB -0.451 30.069 30.300 0.368 0.000 0.858 362 R HN 0.357 nan 8.270 nan 0.000 0.435 363 I N 1.005 121.724 120.570 0.249 0.000 2.127 363 I HA -0.313 3.857 4.170 -0.001 0.000 0.241 363 I C 2.268 178.577 176.117 0.320 0.000 1.075 363 I CA 1.465 62.944 61.300 0.299 0.000 1.334 363 I CB -0.286 37.854 38.000 0.233 0.000 1.040 363 I HN 0.144 nan 8.210 nan 0.000 0.405 364 L N -0.829 120.517 121.223 0.206 0.000 2.093 364 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 364 L C 2.677 179.727 176.870 0.299 0.000 1.085 364 L CA 1.198 56.172 54.840 0.222 0.000 0.755 364 L CB -0.741 41.354 42.059 0.059 0.000 0.904 364 L HN 0.262 nan 8.230 nan 0.000 0.435 365 Y N 0.751 121.111 120.300 0.100 0.000 2.145 365 Y HA -0.282 4.267 4.550 -0.001 0.000 0.286 365 Y C 2.367 178.352 175.900 0.142 0.000 1.145 365 Y CA 1.556 59.731 58.100 0.125 0.000 1.148 365 Y CB -0.251 38.325 38.460 0.192 0.000 0.981 365 Y HN 0.024 nan 8.280 nan 0.000 0.507 366 L N -0.504 120.741 121.223 0.036 0.000 2.046 366 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 366 L C 2.172 179.104 176.870 0.103 0.000 1.077 366 L CA 2.125 56.866 54.840 -0.165 0.000 0.747 366 L CB -1.184 40.624 42.059 -0.418 0.000 0.896 366 L HN 0.521 nan 8.230 nan 0.000 0.432 367 W N 0.076 121.537 121.300 0.267 0.000 2.358 367 W HA -0.170 4.489 4.660 -0.001 0.000 0.303 367 W C 2.355 179.020 176.519 0.243 0.000 1.208 367 W CA 2.399 59.962 57.345 0.364 0.000 1.274 367 W CB -0.302 29.283 29.460 0.208 0.000 1.138 367 W HN 0.244 nan 8.180 nan 0.000 0.515 368 A N 0.204 123.258 122.820 0.390 0.000 1.902 368 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 368 A C 1.876 179.427 177.584 -0.055 0.000 1.181 368 A CA 1.843 54.015 52.037 0.225 0.000 0.623 368 A CB -0.918 18.273 19.000 0.319 0.000 0.818 368 A HN 0.288 nan 8.150 nan 0.000 0.443 369 I N -0.378 120.076 120.570 -0.194 0.000 2.394 369 I HA -0.135 4.035 4.170 -0.001 0.000 0.251 369 I C 2.245 178.240 176.117 -0.202 0.000 1.136 369 I CA 1.234 62.376 61.300 -0.263 0.000 1.425 369 I CB -1.064 36.660 38.000 -0.460 0.000 1.079 369 I HN 0.343 nan 8.210 nan 0.000 0.425 370 R N -0.308 120.076 120.500 -0.194 0.000 2.313 370 R HA -0.019 4.320 4.340 -0.001 0.000 0.199 370 R C -0.114 175.832 176.300 -0.590 0.000 0.958 370 R CA 0.331 56.263 56.100 -0.280 0.000 1.047 370 R CB -0.016 30.181 30.300 -0.173 0.000 0.955 370 R HN 0.437 nan 8.270 nan 0.000 0.481 371 H N -1.178 117.607 119.070 -0.475 0.000 2.380 371 H HA 0.207 4.763 4.556 -0.001 0.000 0.231 371 H C -2.057 173.122 175.328 -0.248 0.000 1.415 371 H CA -1.887 53.876 56.048 -0.475 0.000 1.433 371 H CB 1.217 30.382 29.762 -0.995 0.000 1.544 371 H HN -0.079 nan 8.280 nan 0.000 0.503 372 P HA -0.220 nan 4.420 nan 0.000 0.217 372 P C 1.483 178.792 177.300 0.014 0.000 1.148 372 P CA 1.634 64.713 63.100 -0.035 0.000 0.828 372 P CB 0.368 32.041 31.700 -0.046 0.000 0.783 373 A N -1.406 121.430 122.820 0.027 0.000 2.067 373 A HA -0.095 4.225 4.320 -0.001 0.000 0.219 373 A C 2.095 179.758 177.584 0.133 0.000 1.158 373 A CA 1.961 54.044 52.037 0.077 0.000 0.661 373 A CB -0.815 18.235 19.000 0.083 0.000 0.801 373 A HN 0.180 nan 8.150 nan 0.000 0.452 374 S N -2.219 113.570 115.700 0.148 0.000 2.691 374 S HA 0.467 4.937 4.470 -0.001 0.000 0.241 374 S C 1.255 175.985 174.600 0.217 0.000 1.077 374 S CA 0.527 58.869 58.200 0.237 0.000 0.900 374 S CB -0.188 63.241 63.200 0.382 0.000 0.805 374 S HN 1.625 nan 8.310 nan 0.000 0.529 375 G N 1.362 110.270 108.800 0.179 0.000 2.645 375 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.239 375 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.239 375 G C -0.518 174.597 174.900 0.358 0.000 1.331 375 G CA -0.092 45.129 45.100 0.201 0.000 0.890 375 G HN 0.510 nan 8.290 nan 0.000 0.572 376 Y N 0.145 120.586 120.300 0.235 0.000 2.335 376 Y HA 0.543 5.092 4.550 -0.001 0.000 0.331 376 Y C 0.359 176.379 175.900 0.200 0.000 1.094 376 Y CA -0.365 57.880 58.100 0.240 0.000 1.253 376 Y CB 1.064 39.627 38.460 0.172 0.000 1.203 376 Y HN 0.626 nan 8.280 nan 0.000 0.508 377 V N 6.964 126.455 119.914 -0.705 0.000 2.531 377 V HA 0.206 4.326 4.120 -0.001 0.000 0.301 377 V C -0.446 175.182 176.094 -0.776 0.000 1.034 377 V CA -1.239 60.761 62.300 -0.499 0.000 0.865 377 V CB 1.557 33.380 31.823 -0.001 0.000 0.995 377 V HN 0.792 nan 8.190 nan 0.000 0.424 378 Q N 2.219 121.732 119.800 -0.477 0.000 2.263 378 Q HA 0.373 4.713 4.340 -0.001 0.000 0.289 378 Q C 1.144 177.102 176.000 -0.071 0.000 1.061 378 Q CA 1.558 57.237 55.803 -0.206 0.000 0.927 378 Q CB 0.399 29.145 28.738 0.013 0.000 1.154 378 Q HN 1.187 nan 8.270 nan 0.000 0.378 379 G N 3.665 112.430 108.800 -0.058 0.000 2.541 379 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.201 379 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.201 379 G C 0.553 175.370 174.900 -0.139 0.000 1.026 379 G CA 0.112 45.197 45.100 -0.026 0.000 0.687 379 G HN 0.590 nan 8.290 nan 0.000 0.492 380 I N 3.602 123.998 120.570 -0.291 0.000 2.493 380 I HA -0.071 4.098 4.170 -0.001 0.000 0.254 380 I C 2.570 178.595 176.117 -0.154 0.000 1.160 380 I CA 1.898 62.958 61.300 -0.400 0.000 1.445 380 I CB -1.179 36.467 38.000 -0.589 0.000 1.086 380 I HN 0.581 nan 8.210 nan 0.000 0.433 381 N N 0.752 119.458 118.700 0.010 0.000 2.309 381 N HA -0.203 4.537 4.740 -0.001 0.000 0.182 381 N C 1.095 176.570 175.510 -0.059 0.000 1.018 381 N CA 1.213 54.283 53.050 0.034 0.000 0.876 381 N CB -0.483 38.073 38.487 0.115 0.000 0.972 381 N HN 0.378 nan 8.380 nan 0.000 0.434 382 D N 1.086 121.443 120.400 -0.071 0.000 2.120 382 D HA 0.045 4.685 4.640 -0.001 0.000 0.202 382 D C 2.206 178.445 176.300 -0.101 0.000 0.972 382 D CA 0.378 54.316 54.000 -0.103 0.000 0.837 382 D CB -0.012 40.745 40.800 -0.070 0.000 0.989 382 D HN 0.243 nan 8.370 nan 0.000 0.469 383 L N 0.973 122.157 121.223 -0.064 0.000 2.187 383 L HA -0.115 4.225 4.340 -0.001 0.000 0.213 383 L C 2.542 179.459 176.870 0.079 0.000 1.100 383 L CA 0.462 55.319 54.840 0.027 0.000 0.765 383 L CB -0.263 41.785 42.059 -0.018 0.000 0.904 383 L HN -0.054 nan 8.230 nan 0.000 0.437 384 V N -0.044 119.888 119.914 0.029 0.000 2.667 384 V HA -0.213 3.907 4.120 -0.001 0.000 0.252 384 V C 2.628 178.806 176.094 0.140 0.000 1.065 384 V CA 2.115 64.497 62.300 0.136 0.000 1.083 384 V CB -0.244 31.615 31.823 0.059 0.000 0.692 384 V HN 0.725 nan 8.190 nan 0.000 0.468 385 T N -1.633 112.924 114.554 0.004 0.000 2.788 385 T HA -0.057 4.292 4.350 -0.001 0.000 0.268 385 T C -0.022 174.674 174.700 -0.007 0.000 1.044 385 T CA 1.460 63.588 62.100 0.047 0.000 1.139 385 T CB -1.680 67.084 68.868 -0.174 0.000 0.867 385 T HN 0.442 nan 8.240 nan 0.000 0.454 386 P HA 0.051 nan 4.420 nan 0.000 0.217 386 P C 0.979 178.137 177.300 -0.237 0.000 1.150 386 P CA 0.722 63.531 63.100 -0.485 0.000 0.832 386 P CB -0.219 30.676 31.700 -1.342 0.000 0.787 387 F N -1.867 118.027 119.950 -0.092 0.000 2.084 387 F HA -0.079 4.448 4.527 -0.001 0.000 0.296 387 F C 2.245 177.742 175.800 -0.504 0.000 1.111 387 F CA 0.977 58.762 58.000 -0.359 0.000 1.224 387 F CB -1.545 37.315 39.000 -0.233 0.000 0.991 387 F HN -0.158 nan 8.300 nan 0.000 0.471 388 F N 1.170 121.112 119.950 -0.013 0.000 2.069 388 F HA -0.252 4.275 4.527 -0.001 0.000 0.298 388 F C 2.573 178.397 175.800 0.040 0.000 1.113 388 F CA 2.255 60.287 58.000 0.055 0.000 1.214 388 F CB -0.676 38.393 39.000 0.115 0.000 0.978 388 F HN 0.106 nan 8.300 nan 0.000 0.474 389 E N -0.867 119.389 120.200 0.094 0.000 2.051 389 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 389 E C 2.037 178.564 176.600 -0.121 0.000 0.991 389 E CA 1.920 58.313 56.400 -0.013 0.000 0.799 389 E CB -0.259 29.493 29.700 0.088 0.000 0.748 389 E HN 0.413 nan 8.360 nan 0.000 0.449 390 T N 0.503 114.934 114.554 -0.206 0.000 2.777 390 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 390 T C 1.346 176.044 174.700 -0.003 0.000 1.040 390 T CA 1.077 63.008 62.100 -0.280 0.000 1.141 390 T CB -0.282 68.158 68.868 -0.713 0.000 0.868 390 T HN 0.166 nan 8.240 nan 0.000 0.444 391 F N 1.027 120.941 119.950 -0.061 0.000 2.293 391 F HA 0.169 4.696 4.527 -0.001 0.000 0.300 391 F C 2.070 177.882 175.800 0.019 0.000 1.086 391 F CA -0.372 57.630 58.000 0.004 0.000 1.375 391 F CB -1.213 37.839 39.000 0.087 0.000 1.045 391 F HN 0.134 nan 8.300 nan 0.000 0.516 392 L N 0.075 121.347 121.223 0.083 0.000 2.131 392 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 392 L C 2.560 179.543 176.870 0.189 0.000 1.092 392 L CA 1.829 56.710 54.840 0.068 0.000 0.759 392 L CB -0.765 41.194 42.059 -0.166 0.000 0.903 392 L HN 0.275 nan 8.230 nan 0.000 0.435 393 T N -3.882 110.709 114.554 0.062 0.000 2.929 393 T HA -0.271 4.078 4.350 -0.001 0.000 0.271 393 T C 1.552 176.243 174.700 -0.016 0.000 1.085 393 T CA 1.333 63.433 62.100 0.001 0.000 1.125 393 T CB -0.274 68.549 68.868 -0.076 0.000 0.874 393 T HN 0.386 nan 8.240 nan 0.000 0.494 394 E N -0.161 120.022 120.200 -0.027 0.000 2.338 394 E HA -0.092 4.258 4.350 -0.001 0.000 0.197 394 E C 0.809 177.245 176.600 -0.273 0.000 1.007 394 E CA 0.677 56.964 56.400 -0.188 0.000 0.849 394 E CB -0.129 29.393 29.700 -0.297 0.000 0.774 394 E HN 0.794 nan 8.360 nan 0.000 0.506 395 Y N -0.364 119.963 120.300 0.044 0.000 2.466 395 Y HA 0.232 4.781 4.550 -0.001 0.000 0.272 395 Y C 0.466 176.413 175.900 0.078 0.000 1.169 395 Y CA -0.063 58.100 58.100 0.105 0.000 1.285 395 Y CB 0.502 39.074 38.460 0.187 0.000 1.078 395 Y HN -0.068 nan 8.280 nan 0.000 0.523 396 L N 0.579 121.825 121.223 0.038 0.000 2.334 396 L HA 0.450 4.789 4.340 -0.001 0.000 0.270 396 L C -2.303 174.490 176.870 -0.127 0.000 1.018 396 L CA -2.298 52.435 54.840 -0.179 0.000 0.811 396 L CB 1.368 43.248 42.059 -0.299 0.000 1.271 396 L HN -0.193 nan 8.230 nan 0.000 0.443 397 P HA 0.106 nan 4.420 nan 0.000 0.268 397 P C -2.145 175.089 177.300 -0.110 0.000 1.205 397 P CA -0.980 62.058 63.100 -0.103 0.000 0.771 397 P CB 0.269 31.911 31.700 -0.096 0.000 0.858 398 P HA -0.223 nan 4.420 nan 0.000 0.217 398 P C 1.154 178.395 177.300 -0.098 0.000 1.151 398 P CA 1.736 64.771 63.100 -0.107 0.000 0.849 398 P CB -0.284 31.352 31.700 -0.106 0.000 0.787 399 S N -1.820 113.829 115.700 -0.085 0.000 2.555 399 S HA -0.081 4.388 4.470 -0.001 0.000 0.230 399 S C 1.456 176.008 174.600 -0.081 0.000 0.978 399 S CA 0.660 58.816 58.200 -0.074 0.000 0.934 399 S CB -0.744 62.420 63.200 -0.061 0.000 0.766 399 S HN 0.297 nan 8.310 nan 0.000 0.533 400 Q N -0.322 119.417 119.800 -0.102 0.000 2.171 400 Q HA 0.427 4.766 4.340 -0.001 0.000 0.218 400 Q C 1.159 177.085 176.000 -0.123 0.000 0.822 400 Q CA -0.204 55.529 55.803 -0.116 0.000 0.987 400 Q CB 0.097 28.743 28.738 -0.153 0.000 1.144 400 Q HN 0.520 nan 8.270 nan 0.000 0.494 401 I N 1.106 121.609 120.570 -0.112 0.000 2.335 401 I HA -0.278 3.892 4.170 -0.001 0.000 0.251 401 I C 1.010 177.077 176.117 -0.085 0.000 1.129 401 I CA 1.152 62.389 61.300 -0.105 0.000 1.402 401 I CB -0.023 37.913 38.000 -0.107 0.000 1.069 401 I HN 0.162 nan 8.210 nan 0.000 0.424 402 D N 0.585 120.942 120.400 -0.072 0.000 2.350 402 D HA -0.119 4.520 4.640 -0.001 0.000 0.216 402 D C 0.942 177.217 176.300 -0.042 0.000 0.968 402 D CA 0.969 54.937 54.000 -0.052 0.000 0.894 402 D CB -0.240 40.534 40.800 -0.043 0.000 0.909 402 D HN 0.377 nan 8.370 nan 0.000 0.520 403 D N -0.117 120.250 120.400 -0.054 0.000 2.424 403 D HA 0.007 4.646 4.640 -0.001 0.000 0.220 403 D C 1.721 178.004 176.300 -0.029 0.000 1.150 403 D CA -0.082 53.896 54.000 -0.038 0.000 0.831 403 D CB 0.968 41.740 40.800 -0.048 0.000 0.981 403 D HN -0.000 nan 8.370 nan 0.000 0.500 404 V N 1.002 120.896 119.914 -0.033 0.000 2.594 404 V HA -0.191 3.929 4.120 -0.001 0.000 0.253 404 V C 1.688 177.804 176.094 0.037 0.000 1.069 404 V CA 1.747 64.045 62.300 -0.003 0.000 1.082 404 V CB -0.139 31.672 31.823 -0.019 0.000 0.680 404 V HN 0.135 nan 8.190 nan 0.000 0.469 405 E N 0.036 120.252 120.200 0.027 0.000 2.481 405 E HA 0.027 4.377 4.350 -0.001 0.000 0.195 405 E C 1.575 178.217 176.600 0.070 0.000 1.047 405 E CA 1.150 57.571 56.400 0.035 0.000 0.867 405 E CB 0.040 29.754 29.700 0.023 0.000 0.858 405 E HN 0.877 nan 8.360 nan 0.000 0.513 406 I N -2.853 117.780 120.570 0.104 0.000 4.240 406 I HA 0.262 4.431 4.170 -0.001 0.000 0.331 406 I C -0.098 176.185 176.117 0.277 0.000 1.381 406 I CA -0.458 60.940 61.300 0.163 0.000 1.136 406 I CB 0.442 38.495 38.000 0.088 0.000 1.137 406 I HN -0.261 nan 8.210 nan 0.000 0.411 407 K N 2.200 122.732 120.400 0.222 0.000 2.221 407 K HA 0.295 4.614 4.320 -0.001 0.000 0.258 407 K C -0.883 175.668 176.600 -0.083 0.000 0.944 407 K CA -0.777 55.577 56.287 0.113 0.000 0.823 407 K CB 1.957 34.516 32.500 0.097 0.000 1.113 407 K HN -0.033 nan 8.250 nan 0.000 0.431 408 D N 3.547 123.562 120.400 -0.642 0.000 2.339 408 D HA 0.072 4.711 4.640 -0.001 0.000 0.256 408 D C -1.795 174.224 176.300 -0.467 0.000 1.214 408 D CA -2.140 51.229 54.000 -1.051 0.000 0.877 408 D CB 1.388 41.434 40.800 -1.256 0.000 1.111 408 D HN 0.150 nan 8.370 nan 0.000 0.478 409 P HA -0.155 nan 4.420 nan 0.000 0.218 409 P C 1.190 178.070 177.300 -0.701 0.000 1.146 409 P CA 1.162 63.790 63.100 -0.787 0.000 0.813 409 P CB 0.109 31.544 31.700 -0.442 0.000 0.778 410 S N -1.954 113.500 115.700 -0.410 0.000 2.555 410 S HA -0.080 4.390 4.470 -0.001 0.000 0.230 410 S C 1.619 176.082 174.600 -0.228 0.000 0.978 410 S CA 1.363 59.395 58.200 -0.279 0.000 0.934 410 S CB -1.621 61.467 63.200 -0.187 0.000 0.766 410 S HN 0.290 nan 8.310 nan 0.000 0.533 411 T N -1.708 112.704 114.554 -0.236 0.000 3.044 411 T HA 0.294 4.644 4.350 -0.001 0.000 0.250 411 T C 0.334 175.056 174.700 0.037 0.000 1.081 411 T CA -0.237 61.813 62.100 -0.082 0.000 1.040 411 T CB -0.560 68.283 68.868 -0.042 0.000 0.962 411 T HN 0.702 nan 8.240 nan 0.000 0.506 415 D N 0.712 121.084 120.400 -0.048 0.000 2.149 415 D HA -0.233 4.406 4.640 -0.001 0.000 0.194 415 D C 1.687 177.981 176.300 -0.010 0.000 1.001 415 D CA 2.457 56.440 54.000 -0.029 0.000 0.849 415 D CB 0.226 41.021 40.800 -0.008 0.000 0.939 415 D HN 0.969 nan 8.370 nan 0.000 0.449 416 E N 0.590 120.793 120.200 0.004 0.000 2.110 416 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 416 E C 1.971 178.585 176.600 0.023 0.000 0.988 416 E CA 0.939 57.357 56.400 0.031 0.000 0.804 416 E CB 0.101 29.826 29.700 0.041 0.000 0.745 416 E HN 0.342 nan 8.360 nan 0.000 0.458 417 Q N 0.088 119.872 119.800 -0.027 0.000 2.083 417 Q HA -0.087 4.253 4.340 -0.001 0.000 0.198 417 Q C 2.354 178.220 176.000 -0.224 0.000 0.969 417 Q CA 1.261 57.008 55.803 -0.093 0.000 0.838 417 Q CB 0.002 28.643 28.738 -0.161 0.000 0.900 417 Q HN 0.416 nan 8.270 nan 0.000 0.436 418 I N 0.430 120.882 120.570 -0.198 0.000 2.286 418 I HA -0.251 3.918 4.170 -0.001 0.000 0.248 418 I C 1.993 178.100 176.117 -0.018 0.000 1.115 418 I CA 1.113 62.319 61.300 -0.157 0.000 1.392 418 I CB -0.275 37.664 38.000 -0.102 0.000 1.065 418 I HN 0.211 nan 8.210 nan 0.000 0.418 419 T N -0.135 114.443 114.554 0.040 0.000 2.821 419 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 419 T C 1.470 176.229 174.700 0.099 0.000 1.046 419 T CA 1.198 63.379 62.100 0.134 0.000 1.139 419 T CB -0.231 68.745 68.868 0.180 0.000 0.871 419 T HN 0.290 nan 8.240 nan 0.000 0.454 420 D N 1.115 121.568 120.400 0.087 0.000 2.117 420 D HA -0.041 4.599 4.640 -0.001 0.000 0.197 420 D C 2.052 178.420 176.300 0.114 0.000 0.987 420 D CA 0.579 54.654 54.000 0.125 0.000 0.829 420 D CB -0.439 40.463 40.800 0.169 0.000 0.961 420 D HN 0.215 nan 8.370 nan 0.000 0.460 421 L N 1.405 122.671 121.223 0.071 0.000 2.046 421 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 421 L C 1.914 178.853 176.870 0.116 0.000 1.077 421 L CA 1.777 56.680 54.840 0.105 0.000 0.747 421 L CB -0.452 41.563 42.059 -0.073 0.000 0.896 421 L HN -0.056 nan 8.230 nan 0.000 0.432 422 E N -0.337 119.886 120.200 0.039 0.000 2.085 422 E HA -0.244 4.106 4.350 -0.001 0.000 0.194 422 E C 2.176 178.507 176.600 -0.448 0.000 0.994 422 E CA 1.247 57.606 56.400 -0.068 0.000 0.801 422 E CB -0.337 29.333 29.700 -0.049 0.000 0.743 422 E HN 0.691 nan 8.360 nan 0.000 0.453 423 A N 1.683 124.129 122.820 -0.624 0.000 1.877 423 A HA -0.234 4.086 4.320 -0.001 0.000 0.216 423 A C 1.738 179.345 177.584 0.038 0.000 1.186 423 A CA 1.904 53.614 52.037 -0.546 0.000 0.620 423 A CB -0.473 18.513 19.000 -0.024 0.000 0.822 423 A HN 0.110 nan 8.150 nan 0.000 0.443 424 D N -0.477 120.009 120.400 0.145 0.000 2.123 424 D HA -0.097 4.542 4.640 -0.001 0.000 0.196 424 D C 2.051 178.411 176.300 0.100 0.000 0.992 424 D CA 1.887 55.947 54.000 0.099 0.000 0.833 424 D CB -0.825 40.031 40.800 0.093 0.000 0.954 424 D HN 0.412 nan 8.370 nan 0.000 0.455 425 T N 0.618 115.341 114.554 0.282 0.000 2.708 425 T HA -0.162 4.188 4.350 -0.001 0.000 0.266 425 T C 1.708 176.444 174.700 0.060 0.000 1.037 425 T CA 0.874 63.145 62.100 0.285 0.000 1.146 425 T CB -0.516 68.575 68.868 0.372 0.000 0.865 425 T HN 0.142 nan 8.240 nan 0.000 0.435 426 F N 0.447 120.322 119.950 -0.126 0.000 2.069 426 F HA -0.103 4.424 4.527 -0.001 0.000 0.298 426 F C 1.878 177.566 175.800 -0.187 0.000 1.113 426 F CA 1.105 58.992 58.000 -0.187 0.000 1.214 426 F CB -0.651 38.148 39.000 -0.334 0.000 0.978 426 F HN 0.221 nan 8.300 nan 0.000 0.474 427 W N -0.612 120.514 121.300 -0.290 0.000 2.402 427 W HA -0.132 4.528 4.660 -0.001 0.000 0.286 427 W C 2.603 178.856 176.519 -0.443 0.000 1.221 427 W CA 0.964 58.065 57.345 -0.408 0.000 1.257 427 W CB -0.925 28.382 29.460 -0.255 0.000 1.120 427 W HN 0.047 nan 8.180 nan 0.000 0.551 428 C N -0.847 118.256 119.300 -0.329 0.000 2.475 428 C HA -0.098 4.361 4.460 -0.001 0.000 0.279 428 C C 2.660 177.298 174.990 -0.586 0.000 1.322 428 C CA 0.476 59.212 59.018 -0.470 0.000 1.734 428 C CB -1.371 26.014 27.740 -0.591 0.000 2.005 428 C HN 0.357 nan 8.230 nan 0.000 0.495 429 L N 1.221 122.145 121.223 -0.497 0.000 2.046 429 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 429 L C 2.425 179.179 176.870 -0.193 0.000 1.077 429 L CA 2.200 56.890 54.840 -0.249 0.000 0.747 429 L CB -1.181 40.774 42.059 -0.174 0.000 0.896 429 L HN 0.257 nan 8.230 nan 0.000 0.432 430 T N -0.301 114.129 114.554 -0.206 0.000 2.708 430 T HA -0.150 4.199 4.350 -0.001 0.000 0.266 430 T C 1.917 176.673 174.700 0.094 0.000 1.037 430 T CA 1.376 63.481 62.100 0.009 0.000 1.146 430 T CB -0.158 68.647 68.868 -0.105 0.000 0.865 430 T HN 0.220 nan 8.240 nan 0.000 0.435 431 K N 0.815 121.246 120.400 0.051 0.000 2.097 431 K HA 0.031 4.350 4.320 -0.001 0.000 0.206 431 K C 2.238 178.885 176.600 0.077 0.000 1.049 431 K CA 0.715 57.058 56.287 0.093 0.000 0.933 431 K CB -0.789 31.766 32.500 0.092 0.000 0.717 431 K HN 0.252 nan 8.250 nan 0.000 0.442 432 L N 1.322 122.572 121.223 0.046 0.000 1.994 432 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 432 L C 2.101 179.003 176.870 0.054 0.000 1.071 432 L CA 1.516 56.392 54.840 0.061 0.000 0.745 432 L CB -0.561 41.588 42.059 0.149 0.000 0.892 432 L HN 0.060 nan 8.230 nan 0.000 0.431 433 L N -0.631 120.617 121.223 0.042 0.000 2.265 433 L HA -0.177 4.163 4.340 -0.001 0.000 0.215 433 L C 2.314 179.299 176.870 0.191 0.000 1.117 433 L CA 1.029 55.920 54.840 0.086 0.000 0.782 433 L CB -0.667 41.373 42.059 -0.031 0.000 0.914 433 L HN 0.409 nan 8.230 nan 0.000 0.441 434 E N -0.098 120.214 120.200 0.187 0.000 2.347 434 E HA -0.190 4.159 4.350 -0.001 0.000 0.196 434 E C 1.872 178.561 176.600 0.148 0.000 1.008 434 E CA 0.550 57.068 56.400 0.196 0.000 0.852 434 E CB 0.039 29.853 29.700 0.189 0.000 0.783 434 E HN 0.625 nan 8.360 nan 0.000 0.505 435 Q N 0.159 120.031 119.800 0.119 0.000 2.398 435 Q HA 0.062 4.401 4.340 -0.001 0.000 0.204 435 Q C 1.379 177.437 176.000 0.096 0.000 0.932 435 Q CA 0.557 56.415 55.803 0.093 0.000 0.916 435 Q CB 0.303 29.080 28.738 0.064 0.000 1.024 435 Q HN 0.393 nan 8.270 nan 0.000 0.504 436 I N -4.094 116.549 120.570 0.122 0.000 3.007 436 I HA 0.326 4.495 4.170 -0.001 0.000 0.333 436 I C 0.479 176.695 176.117 0.165 0.000 1.489 436 I CA -0.367 61.002 61.300 0.114 0.000 0.906 436 I CB 0.469 38.528 38.000 0.098 0.000 1.702 436 I HN -0.239 nan 8.210 nan 0.000 0.548 437 T N 1.406 116.070 114.554 0.182 0.000 2.624 437 T HA -0.238 4.112 4.350 -0.001 0.000 0.268 437 T C 1.615 176.432 174.700 0.195 0.000 1.041 437 T CA 2.635 64.875 62.100 0.234 0.000 1.159 437 T CB -0.326 68.664 68.868 0.204 0.000 0.863 437 T HN 0.766 nan 8.240 nan 0.000 0.434 438 D N 1.022 121.488 120.400 0.110 0.000 2.392 438 D HA -0.076 4.564 4.640 -0.001 0.000 0.228 438 D C 1.398 177.687 176.300 -0.020 0.000 1.003 438 D CA 0.558 54.597 54.000 0.065 0.000 0.917 438 D CB -0.779 40.051 40.800 0.049 0.000 0.890 438 D HN 0.471 nan 8.370 nan 0.000 0.532 439 N N -1.012 117.617 118.700 -0.118 0.000 2.396 439 N HA -0.113 4.626 4.740 -0.001 0.000 0.180 439 N C 0.356 175.462 175.510 -0.672 0.000 1.028 439 N CA 0.642 53.431 53.050 -0.435 0.000 0.893 439 N CB 0.048 38.131 38.487 -0.673 0.000 0.967 439 N HN 0.272 nan 8.380 nan 0.000 0.440 440 Y N 0.549 120.906 120.300 0.095 0.000 2.500 440 Y HA 0.307 4.857 4.550 -0.000 0.000 0.246 440 Y C 0.833 176.835 175.900 0.170 0.000 1.146 440 Y CA -0.716 57.457 58.100 0.122 0.000 1.230 440 Y CB 0.046 38.580 38.460 0.122 0.000 1.214 440 Y HN -0.014 nan 8.280 nan 0.000 0.526 441 I N -2.092 118.614 120.570 0.226 0.000 2.945 441 I HA 0.202 4.371 4.170 -0.001 0.000 0.292 441 I C 0.744 176.987 176.117 0.210 0.000 1.093 441 I CA -0.964 60.468 61.300 0.219 0.000 1.336 441 I CB 0.521 38.622 38.000 0.168 0.000 1.435 441 I HN 0.020 nan 8.210 nan 0.000 0.593 442 H N 2.909 122.043 119.070 0.106 0.000 3.167 442 H HA 0.200 4.755 4.556 -0.001 0.000 0.306 442 H C 1.042 176.408 175.328 0.064 0.000 0.965 442 H CA 0.959 57.057 56.048 0.083 0.000 1.408 442 H CB 0.125 29.929 29.762 0.070 0.000 1.406 442 H HN 0.925 nan 8.280 nan 0.000 0.576 443 G N 3.536 112.192 108.800 -0.241 0.000 2.195 443 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.246 443 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.246 443 G C 0.319 175.184 174.900 -0.058 0.000 0.984 443 G CA 0.175 45.132 45.100 -0.240 0.000 0.633 443 G HN 0.861 nan 8.290 nan 0.000 0.525 444 Q N -0.891 118.916 119.800 0.012 0.000 2.417 444 Q HA -0.212 4.127 4.340 -0.001 0.000 0.350 444 Q C -0.646 175.355 176.000 0.002 0.000 1.364 444 Q CA 0.754 56.568 55.803 0.018 0.000 1.024 444 Q CB -0.792 27.998 28.738 0.087 0.000 1.235 444 Q HN 0.615 nan 8.270 nan 0.000 0.388 445 P HA -0.207 nan 4.420 nan 0.000 0.218 445 P C 1.419 178.713 177.300 -0.011 0.000 1.148 445 P CA 1.907 65.004 63.100 -0.006 0.000 0.822 445 P CB -0.005 31.694 31.700 -0.001 0.000 0.784 446 G N 0.472 109.252 108.800 -0.032 0.000 2.422 446 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.218 446 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.218 446 G C 1.560 176.424 174.900 -0.060 0.000 1.146 446 G CA 0.379 45.451 45.100 -0.047 0.000 0.769 446 G HN 0.142 nan 8.290 nan 0.000 0.547 447 I N 0.811 121.332 120.570 -0.082 0.000 2.286 447 I HA -0.013 4.157 4.170 -0.001 0.000 0.245 447 I C 2.812 178.940 176.117 0.019 0.000 1.104 447 I CA 0.670 61.929 61.300 -0.068 0.000 1.397 447 I CB -1.119 36.827 38.000 -0.090 0.000 1.072 447 I HN 0.157 nan 8.210 nan 0.000 0.417 448 L N 0.133 121.385 121.223 0.048 0.000 2.083 448 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 448 L C 2.785 179.661 176.870 0.010 0.000 1.083 448 L CA 1.224 56.090 54.840 0.043 0.000 0.752 448 L CB -0.578 41.496 42.059 0.026 0.000 0.899 448 L HN 0.229 nan 8.230 nan 0.000 0.433 449 R N -0.419 120.081 120.500 -0.000 0.000 2.092 449 R HA -0.148 4.191 4.340 -0.001 0.000 0.231 449 R C 2.398 178.688 176.300 -0.017 0.000 1.119 449 R CA 1.029 57.124 56.100 -0.009 0.000 0.970 449 R CB 0.042 30.340 30.300 -0.003 0.000 0.864 449 R HN 0.343 nan 8.270 nan 0.000 0.440 450 Q N 0.056 119.850 119.800 -0.010 0.000 2.084 450 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 450 Q C 2.205 178.195 176.000 -0.018 0.000 0.978 450 Q CA 1.488 57.288 55.803 -0.006 0.000 0.844 450 Q CB -0.179 28.572 28.738 0.022 0.000 0.898 450 Q HN 0.250 nan 8.270 nan 0.000 0.426 451 V N 1.395 121.303 119.914 -0.010 0.000 2.407 451 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 451 V C 2.203 178.245 176.094 -0.087 0.000 1.055 451 V CA 1.737 64.022 62.300 -0.024 0.000 1.049 451 V CB -0.401 31.424 31.823 0.004 0.000 0.662 451 V HN 0.332 nan 8.190 nan 0.000 0.455 452 K N 0.237 120.594 120.400 -0.071 0.000 2.057 452 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 452 K C 1.945 178.463 176.600 -0.137 0.000 1.050 452 K CA 1.783 58.013 56.287 -0.096 0.000 0.935 452 K CB -0.334 32.136 32.500 -0.051 0.000 0.715 452 K HN 0.575 nan 8.250 nan 0.000 0.439 453 N N 0.781 119.411 118.700 -0.116 0.000 2.166 453 N HA -0.157 4.582 4.740 -0.001 0.000 0.186 453 N C 1.756 177.140 175.510 -0.210 0.000 1.019 453 N CA 0.540 53.500 53.050 -0.149 0.000 0.856 453 N CB -0.031 38.380 38.487 -0.127 0.000 0.993 453 N HN 0.020 nan 8.380 nan 0.000 0.426 454 L N 0.716 121.830 121.223 -0.181 0.000 2.056 454 L HA -0.055 4.285 4.340 -0.001 0.000 0.207 454 L C 2.330 179.007 176.870 -0.322 0.000 1.078 454 L CA 1.507 56.255 54.840 -0.153 0.000 0.749 454 L CB -0.871 41.201 42.059 0.021 0.000 0.901 454 L HN -0.023 nan 8.230 nan 0.000 0.433 455 S N -1.219 114.124 115.700 -0.594 0.000 2.359 455 S HA -0.214 4.255 4.470 -0.001 0.000 0.224 455 S C 1.973 176.332 174.600 -0.403 0.000 1.035 455 S CA 1.386 59.009 58.200 -0.962 0.000 1.018 455 S CB -0.243 62.550 63.200 -0.679 0.000 0.876 455 S HN 0.609 nan 8.310 nan 0.000 0.448 456 Q N 0.524 120.154 119.800 -0.284 0.000 2.119 456 Q HA 0.026 4.366 4.340 -0.001 0.000 0.201 456 Q C 2.305 178.176 176.000 -0.216 0.000 0.972 456 Q CA 0.846 56.511 55.803 -0.230 0.000 0.847 456 Q CB -0.624 28.020 28.738 -0.156 0.000 0.903 456 Q HN 0.528 nan 8.270 nan 0.000 0.433 457 L N 0.126 121.218 121.223 -0.218 0.000 2.017 457 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 457 L C 2.275 179.080 176.870 -0.107 0.000 1.073 457 L CA 1.009 55.728 54.840 -0.201 0.000 0.745 457 L CB -0.209 41.682 42.059 -0.280 0.000 0.894 457 L HN 0.043 nan 8.230 nan 0.000 0.432 458 V N -0.161 119.734 119.914 -0.031 0.000 2.427 458 V HA -0.305 3.815 4.120 -0.001 0.000 0.248 458 V C 2.437 178.547 176.094 0.027 0.000 1.051 458 V CA 1.844 64.210 62.300 0.110 0.000 1.048 458 V CB -0.605 31.454 31.823 0.395 0.000 0.666 458 V HN 0.459 nan 8.190 nan 0.000 0.456 459 K N -0.038 120.253 120.400 -0.183 0.000 2.147 459 K HA -0.181 4.138 4.320 -0.001 0.000 0.205 459 K C 2.363 178.816 176.600 -0.246 0.000 1.049 459 K CA 1.343 57.331 56.287 -0.498 0.000 0.936 459 K CB -0.032 31.855 32.500 -1.022 0.000 0.722 459 K HN 0.353 nan 8.250 nan 0.000 0.446 460 R N 0.465 120.865 120.500 -0.168 0.000 2.055 460 R HA -0.024 4.316 4.340 -0.001 0.000 0.226 460 R C 2.268 178.515 176.300 -0.089 0.000 1.135 460 R CA 1.436 57.474 56.100 -0.104 0.000 0.959 460 R CB -0.137 30.129 30.300 -0.057 0.000 0.854 460 R HN 0.339 nan 8.270 nan 0.000 0.431 461 I N -2.148 118.361 120.570 -0.102 0.000 3.603 461 I HA 0.105 4.274 4.170 -0.001 0.000 0.297 461 I C -0.150 175.917 176.117 -0.084 0.000 1.269 461 I CA 1.156 62.374 61.300 -0.137 0.000 1.361 461 I CB 0.204 38.032 38.000 -0.286 0.000 1.063 461 I HN -0.060 nan 8.210 nan 0.000 0.448 462 D N 1.432 121.814 120.400 -0.030 0.000 2.846 462 D HA 0.471 5.110 4.640 -0.001 0.000 0.279 462 D C 1.209 177.531 176.300 0.037 0.000 1.222 462 D CA 0.274 54.276 54.000 0.004 0.000 0.769 462 D CB 1.233 42.051 40.800 0.029 0.000 1.299 462 D HN 0.173 nan 8.370 nan 0.000 0.537 463 A N 1.171 124.002 122.820 0.019 0.000 1.978 463 A HA -0.195 4.125 4.320 -0.001 0.000 0.220 463 A C 1.736 179.381 177.584 0.101 0.000 1.170 463 A CA 1.396 53.465 52.037 0.054 0.000 0.636 463 A CB -0.024 18.983 19.000 0.012 0.000 0.810 463 A HN 0.377 nan 8.150 nan 0.000 0.448 464 D N -0.526 119.903 120.400 0.049 0.000 2.117 464 D HA -0.126 4.514 4.640 -0.001 0.000 0.197 464 D C 1.863 178.176 176.300 0.022 0.000 0.987 464 D CA 1.409 55.431 54.000 0.037 0.000 0.829 464 D CB -0.320 40.482 40.800 0.004 0.000 0.961 464 D HN 0.404 nan 8.370 nan 0.000 0.460 465 L N 0.074 121.278 121.223 -0.031 0.000 2.056 465 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 465 L C 2.260 178.974 176.870 -0.261 0.000 1.078 465 L CA 1.422 56.149 54.840 -0.188 0.000 0.749 465 L CB -0.874 41.039 42.059 -0.243 0.000 0.901 465 L HN -0.020 nan 8.230 nan 0.000 0.433 466 Y N 0.717 120.930 120.300 -0.144 0.000 2.128 466 Y HA -0.301 4.248 4.550 -0.001 0.000 0.284 466 Y C 2.328 178.282 175.900 0.090 0.000 1.154 466 Y CA 2.423 60.538 58.100 0.025 0.000 1.149 466 Y CB -0.451 38.069 38.460 0.101 0.000 0.976 466 Y HN 0.421 nan 8.280 nan 0.000 0.505 467 N N -1.655 117.167 118.700 0.204 0.000 2.166 467 N HA -0.239 4.500 4.740 -0.001 0.000 0.186 467 N C 1.615 177.170 175.510 0.076 0.000 1.019 467 N CA 0.962 54.093 53.050 0.135 0.000 0.856 467 N CB -0.339 38.230 38.487 0.138 0.000 0.993 467 N HN 0.414 nan 8.380 nan 0.000 0.426 468 H N 0.370 119.431 119.070 -0.015 0.000 2.353 468 H HA -0.064 4.491 4.556 -0.000 0.000 0.300 468 H C 1.565 176.963 175.328 0.118 0.000 1.090 468 H CA 1.507 57.561 56.048 0.010 0.000 1.327 468 H CB -0.116 29.631 29.762 -0.025 0.000 1.383 468 H HN 0.104 nan 8.280 nan 0.000 0.508 469 F N 0.847 120.736 119.950 -0.102 0.000 2.126 469 F HA -0.193 4.333 4.527 -0.001 0.000 0.299 469 F C 2.505 178.174 175.800 -0.219 0.000 1.096 469 F CA 1.132 59.023 58.000 -0.182 0.000 1.255 469 F CB -0.935 37.965 39.000 -0.166 0.000 0.997 469 F HN 0.302 nan 8.300 nan 0.000 0.479 470 Q N 0.304 120.092 119.800 -0.020 0.000 2.061 470 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 470 Q C 1.942 177.822 176.000 -0.199 0.000 0.984 470 Q CA 1.512 57.265 55.803 -0.084 0.000 0.846 470 Q CB -0.968 27.735 28.738 -0.059 0.000 0.902 470 Q HN 0.412 nan 8.270 nan 0.000 0.421 471 N N 0.540 119.114 118.700 -0.209 0.000 2.223 471 N HA -0.122 4.617 4.740 -0.001 0.000 0.185 471 N C 1.028 176.239 175.510 -0.498 0.000 1.016 471 N CA 0.870 53.738 53.050 -0.303 0.000 0.863 471 N CB 0.069 38.449 38.487 -0.178 0.000 0.983 471 N HN 0.165 nan 8.380 nan 0.000 0.429 472 E N 0.042 119.989 120.200 -0.421 0.000 2.463 472 E HA 0.033 4.383 4.350 -0.001 0.000 0.193 472 E C -0.436 176.072 176.600 -0.154 0.000 1.041 472 E CA -0.085 56.130 56.400 -0.309 0.000 0.879 472 E CB -0.155 29.384 29.700 -0.269 0.000 0.997 472 E HN 0.366 nan 8.360 nan 0.000 0.478 473 H N -1.146 117.896 119.070 -0.047 0.000 2.791 473 H HA -0.130 4.425 4.556 -0.001 0.000 0.302 473 H C -0.309 175.030 175.328 0.018 0.000 1.198 473 H CA 0.443 56.454 56.048 -0.062 0.000 1.145 473 H CB -2.434 27.229 29.762 -0.165 0.000 1.385 473 H HN -0.066 nan 8.280 nan 0.000 0.409 474 V N 1.385 121.342 119.914 0.071 0.000 2.406 474 V HA 0.123 4.242 4.120 -0.001 0.000 0.272 474 V C 0.887 176.916 176.094 -0.108 0.000 1.043 474 V CA -0.168 62.111 62.300 -0.035 0.000 0.915 474 V CB 1.642 33.142 31.823 -0.539 0.000 0.988 474 V HN 0.251 nan 8.190 nan 0.000 0.466 475 E N 3.757 123.940 120.200 -0.028 0.000 2.175 475 E HA 0.304 4.654 4.350 -0.001 0.000 0.278 475 E C -0.001 176.499 176.600 -0.167 0.000 0.969 475 E CA -0.508 55.884 56.400 -0.014 0.000 0.796 475 E CB 1.288 30.998 29.700 0.016 0.000 1.104 475 E HN 0.536 nan 8.360 nan 0.000 0.395 476 F N 1.276 121.075 119.950 -0.251 0.000 2.154 476 F HA -0.217 4.309 4.527 -0.001 0.000 0.301 476 F C 2.077 177.397 175.800 -0.801 0.000 1.087 476 F CA 0.856 58.471 58.000 -0.642 0.000 1.274 476 F CB -0.266 38.546 39.000 -0.314 0.000 1.009 476 F HN 0.526 nan 8.300 nan 0.000 0.485 477 I N 0.410 120.855 120.570 -0.208 0.000 2.335 477 I HA -0.301 3.869 4.170 -0.001 0.000 0.251 477 I C 2.129 178.123 176.117 -0.206 0.000 1.129 477 I CA 1.605 62.809 61.300 -0.159 0.000 1.402 477 I CB -0.564 37.400 38.000 -0.060 0.000 1.069 477 I HN 0.199 nan 8.210 nan 0.000 0.424 478 Q N -0.750 118.918 119.800 -0.220 0.000 2.364 478 Q HA -0.167 4.172 4.340 -0.001 0.000 0.209 478 Q C 1.473 177.410 176.000 -0.105 0.000 0.977 478 Q CA 1.837 57.573 55.803 -0.111 0.000 0.885 478 Q CB -0.140 28.594 28.738 -0.007 0.000 0.941 478 Q HN 0.789 nan 8.270 nan 0.000 0.464 479 F N -4.733 115.050 119.950 -0.278 0.000 2.815 479 F HA 0.538 5.065 4.527 -0.001 0.000 0.328 479 F C 1.636 177.033 175.800 -0.673 0.000 0.982 479 F CA 0.070 57.815 58.000 -0.426 0.000 1.154 479 F CB -0.303 38.372 39.000 -0.541 0.000 0.980 479 F HN -0.146 nan 8.300 nan 0.000 0.603 480 A N 0.432 122.585 122.820 -1.113 0.000 2.123 480 A HA 0.060 4.380 4.320 -0.001 0.000 0.214 480 A C 1.923 179.403 177.584 -0.173 0.000 1.152 480 A CA 0.753 52.359 52.037 -0.718 0.000 0.728 480 A CB -1.289 17.340 19.000 -0.619 0.000 0.814 480 A HN 0.478 nan 8.150 nan 0.000 0.464 481 F N 1.095 120.919 119.950 -0.211 0.000 2.095 481 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 481 F C 2.297 178.123 175.800 0.043 0.000 1.104 481 F CA 2.115 60.077 58.000 -0.064 0.000 1.232 481 F CB -0.192 38.767 39.000 -0.070 0.000 0.987 481 F HN 0.247 nan 8.300 nan 0.000 0.475 482 R N -0.337 120.222 120.500 0.097 0.000 2.081 482 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 482 R C 0.680 177.107 176.300 0.212 0.000 1.131 482 R CA 0.967 57.139 56.100 0.120 0.000 0.960 482 R CB -0.555 29.880 30.300 0.226 0.000 0.856 482 R HN 0.223 nan 8.270 nan 0.000 0.436 486 C N 1.750 121.045 119.300 -0.008 0.000 2.881 486 C HA 0.550 5.010 4.460 -0.001 0.000 0.290 486 C C 0.515 175.521 174.990 0.027 0.000 1.362 486 C CA -0.533 58.500 59.018 0.026 0.000 1.757 486 C CB -1.501 26.253 27.740 0.024 0.000 2.265 486 C HN 0.521 nan 8.230 nan 0.000 0.600 487 L N 0.712 121.918 121.223 -0.028 0.000 3.739 487 L HA -0.267 4.073 4.340 -0.001 0.000 0.442 487 L C 0.216 177.135 176.870 0.082 0.000 1.241 487 L CA 0.198 54.924 54.840 -0.190 0.000 0.819 487 L CB -1.826 40.073 42.059 -0.267 0.000 1.679 487 L HN 0.578 nan 8.230 nan 0.000 0.889 491 E N -0.048 119.959 120.200 -0.322 0.000 2.526 491 E HA 0.324 4.673 4.350 -0.001 0.000 0.208 491 E C -0.148 175.882 176.600 -0.951 0.000 0.997 491 E CA 0.356 56.370 56.400 -0.644 0.000 0.961 491 E CB 0.439 29.554 29.700 -0.974 0.000 1.030 491 E HN 0.012 nan 8.360 nan 0.000 0.483 492 F N 0.475 120.253 119.950 -0.288 0.000 2.650 492 F HA 0.337 4.864 4.527 -0.001 0.000 0.320 492 F C 0.841 176.535 175.800 -0.176 0.000 1.091 492 F CA -1.167 56.669 58.000 -0.273 0.000 0.962 492 F CB 0.899 39.722 39.000 -0.295 0.000 1.363 492 F HN -0.367 nan 8.300 nan 0.000 0.482 496 T N 1.794 116.330 114.554 -0.031 0.000 2.857 496 T HA -0.015 4.335 4.350 -0.001 0.000 0.266 496 T C 2.470 177.063 174.700 -0.180 0.000 1.048 496 T CA 1.618 63.670 62.100 -0.080 0.000 1.139 496 T CB -0.085 68.740 68.868 -0.072 0.000 0.874 496 T HN 0.074 nan 8.240 nan 0.000 0.455 497 V N 2.040 121.843 119.914 -0.186 0.000 2.295 497 V HA -0.145 3.974 4.120 -0.001 0.000 0.246 497 V C 2.501 178.412 176.094 -0.305 0.000 1.049 497 V CA 1.204 63.334 62.300 -0.283 0.000 1.024 497 V CB -0.584 31.039 31.823 -0.333 0.000 0.648 497 V HN 0.418 nan 8.190 nan 0.000 0.447 498 I N -0.259 120.185 120.570 -0.210 0.000 2.163 498 I HA -0.147 4.023 4.170 -0.001 0.000 0.243 498 I C 1.821 178.035 176.117 0.162 0.000 1.085 498 I CA 1.126 62.414 61.300 -0.020 0.000 1.347 498 I CB -1.075 36.892 38.000 -0.055 0.000 1.044 498 I HN 0.343 nan 8.210 nan 0.000 0.408 502 D N 0.218 120.701 120.400 0.137 0.000 2.123 502 D HA -0.120 4.520 4.640 -0.001 0.000 0.196 502 D C 1.814 178.071 176.300 -0.071 0.000 0.992 502 D CA 2.489 56.574 54.000 0.141 0.000 0.833 502 D CB -0.634 40.306 40.800 0.233 0.000 0.954 502 D HN 0.067 nan 8.370 nan 0.000 0.455 503 T N 0.014 114.473 114.554 -0.158 0.000 2.812 503 T HA -0.112 4.238 4.350 -0.001 0.000 0.264 503 T C 1.792 176.235 174.700 -0.429 0.000 1.042 503 T CA 0.583 62.372 62.100 -0.520 0.000 1.140 503 T CB -0.358 68.091 68.868 -0.698 0.000 0.870 503 T HN 0.100 nan 8.240 nan 0.000 0.445 504 Y N 1.574 121.661 120.300 -0.355 0.000 2.128 504 Y HA -0.011 4.538 4.550 -0.001 0.000 0.284 504 Y C 2.197 177.885 175.900 -0.354 0.000 1.154 504 Y CA 0.600 58.515 58.100 -0.308 0.000 1.149 504 Y CB -0.705 37.531 38.460 -0.373 0.000 0.976 504 Y HN 0.149 nan 8.280 nan 0.000 0.505 505 L N -1.548 119.546 121.223 -0.216 0.000 2.141 505 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 505 L C 2.329 179.123 176.870 -0.127 0.000 1.094 505 L CA 1.297 56.013 54.840 -0.208 0.000 0.763 505 L CB -0.575 41.302 42.059 -0.303 0.000 0.908 505 L HN 0.086 nan 8.230 nan 0.000 0.437 506 S N -0.491 115.122 115.700 -0.145 0.000 2.371 506 S HA -0.171 4.298 4.470 -0.001 0.000 0.224 506 S C 1.860 176.435 174.600 -0.041 0.000 1.029 506 S CA 1.180 59.346 58.200 -0.056 0.000 0.978 506 S CB -0.074 63.107 63.200 -0.032 0.000 0.833 506 S HN 0.358 nan 8.310 nan 0.000 0.466 507 E N 1.597 121.673 120.200 -0.206 0.000 2.106 507 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 507 E C 1.961 178.480 176.600 -0.134 0.000 0.984 507 E CA 1.774 58.074 56.400 -0.167 0.000 0.806 507 E CB -0.363 28.959 29.700 -0.629 0.000 0.750 507 E HN 0.596 nan 8.360 nan 0.000 0.458 508 T N -2.388 112.078 114.554 -0.147 0.000 3.086 508 T HA 0.199 4.549 4.350 -0.001 0.000 0.250 508 T C 1.150 175.834 174.700 -0.028 0.000 1.074 508 T CA 0.232 62.288 62.100 -0.072 0.000 0.988 508 T CB -0.060 68.766 68.868 -0.070 0.000 0.988 508 T HN 0.072 nan 8.240 nan 0.000 0.530 571 L N 3.212 124.486 121.223 0.085 0.000 1.994 571 L HA 0.179 4.518 4.340 -0.001 0.000 0.208 571 L C 1.823 178.780 176.870 0.145 0.000 1.071 571 L CA 2.378 57.270 54.840 0.087 0.000 0.745 571 L CB -1.458 40.627 42.059 0.043 0.000 0.892 571 L HN 0.525 nan 8.230 nan 0.000 0.431 572 N N -0.928 117.848 118.700 0.126 0.000 2.104 572 N HA -0.261 4.478 4.740 -0.001 0.000 0.190 572 N C 1.796 177.408 175.510 0.171 0.000 1.024 572 N CA 1.350 54.484 53.050 0.140 0.000 0.853 572 N CB -0.107 38.435 38.487 0.091 0.000 1.008 572 N HN 0.538 nan 8.380 nan 0.000 0.424 573 E N 0.392 120.703 120.200 0.185 0.000 2.023 573 E HA -0.234 4.115 4.350 -0.001 0.000 0.196 573 E C 1.802 178.626 176.600 0.373 0.000 1.003 573 E CA 1.018 57.568 56.400 0.251 0.000 0.809 573 E CB -0.156 29.707 29.700 0.272 0.000 0.755 573 E HN 0.286 nan 8.360 nan 0.000 0.449 574 F N 1.128 121.180 119.950 0.171 0.000 2.161 574 F HA -0.194 4.332 4.527 -0.001 0.000 0.300 574 F C 2.300 178.158 175.800 0.097 0.000 1.089 574 F CA 2.158 60.231 58.000 0.123 0.000 1.282 574 F CB -0.656 38.288 39.000 -0.093 0.000 1.010 574 F HN 0.217 nan 8.300 nan 0.000 0.485 575 H N -0.482 118.544 119.070 -0.074 0.000 2.387 575 H HA -0.103 4.452 4.556 -0.001 0.000 0.299 575 H C 2.194 177.511 175.328 -0.019 0.000 1.090 575 H CA 2.039 58.050 56.048 -0.062 0.000 1.332 575 H CB -0.490 29.346 29.762 0.124 0.000 1.386 575 H HN 0.137 nan 8.280 nan 0.000 0.516 576 V N -0.099 119.785 119.914 -0.049 0.000 2.407 576 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 576 V C 2.049 178.004 176.094 -0.231 0.000 1.055 576 V CA 1.848 64.049 62.300 -0.165 0.000 1.049 576 V CB -0.709 30.976 31.823 -0.229 0.000 0.662 576 V HN 0.341 nan 8.190 nan 0.000 0.455 577 F N -0.490 119.403 119.950 -0.096 0.000 2.206 577 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 577 F C 2.263 177.972 175.800 -0.152 0.000 1.090 577 F CA 1.240 59.213 58.000 -0.044 0.000 1.323 577 F CB -0.681 38.308 39.000 -0.018 0.000 1.028 577 F HN -0.066 nan 8.300 nan 0.000 0.492 578 V N -1.455 118.338 119.914 -0.201 0.000 2.358 578 V HA -0.315 3.805 4.120 -0.001 0.000 0.246 578 V C 2.371 178.435 176.094 -0.050 0.000 1.047 578 V CA 1.613 63.779 62.300 -0.223 0.000 1.035 578 V CB -0.837 30.807 31.823 -0.299 0.000 0.658 578 V HN 0.473 nan 8.190 nan 0.000 0.452 579 C N 0.114 119.370 119.300 -0.073 0.000 2.440 579 C HA -0.046 4.414 4.460 -0.001 0.000 0.278 579 C C 3.071 178.308 174.990 0.412 0.000 1.295 579 C CA 0.728 59.852 59.018 0.178 0.000 1.738 579 C CB -1.267 26.608 27.740 0.225 0.000 1.987 579 C HN 0.633 nan 8.230 nan 0.000 0.492 580 A N 0.512 123.513 122.820 0.302 0.000 1.873 580 A HA 0.089 4.409 4.320 -0.001 0.000 0.215 580 A C 2.365 180.228 177.584 0.465 0.000 1.186 580 A CA 1.986 54.278 52.037 0.425 0.000 0.616 580 A CB -0.909 18.324 19.000 0.389 0.000 0.823 580 A HN 0.554 nan 8.150 nan 0.000 0.442 581 A N -1.323 121.617 122.820 0.199 0.000 1.930 581 A HA -0.004 4.316 4.320 -0.001 0.000 0.217 581 A C 2.010 179.651 177.584 0.096 0.000 1.175 581 A CA 1.579 53.526 52.037 -0.151 0.000 0.627 581 A CB -0.668 17.972 19.000 -0.601 0.000 0.815 581 A HN 0.619 nan 8.150 nan 0.000 0.443 582 F N 0.294 120.263 119.950 0.032 0.000 2.075 582 F HA -0.130 4.396 4.527 -0.001 0.000 0.297 582 F C 1.863 177.728 175.800 0.109 0.000 1.113 582 F CA 1.662 59.691 58.000 0.048 0.000 1.218 582 F CB -0.561 38.428 39.000 -0.018 0.000 0.984 582 F HN 0.208 nan 8.300 nan 0.000 0.472 583 L N 0.530 121.964 121.223 0.351 0.000 1.994 583 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 583 L C 2.209 179.225 176.870 0.244 0.000 1.071 583 L CA 1.715 56.819 54.840 0.440 0.000 0.745 583 L CB -1.053 41.417 42.059 0.684 0.000 0.892 583 L HN 0.146 nan 8.230 nan 0.000 0.431 584 I N 0.083 120.803 120.570 0.249 0.000 2.423 584 I HA -0.303 3.867 4.170 -0.001 0.000 0.254 584 I C 2.454 178.599 176.117 0.046 0.000 1.151 584 I CA 1.312 62.734 61.300 0.203 0.000 1.421 584 I CB -1.392 36.837 38.000 0.382 0.000 1.079 584 I HN 0.488 nan 8.210 nan 0.000 0.431 585 K N 0.319 120.626 120.400 -0.156 0.000 2.147 585 K HA -0.195 4.125 4.320 -0.001 0.000 0.205 585 K C 1.727 178.093 176.600 -0.390 0.000 1.049 585 K CA 1.529 57.580 56.287 -0.393 0.000 0.936 585 K CB -0.152 31.910 32.500 -0.731 0.000 0.722 585 K HN 0.379 nan 8.250 nan 0.000 0.446 586 W N 0.108 121.445 121.300 0.063 0.000 3.278 586 W HA 0.189 4.849 4.660 -0.001 0.000 0.308 586 W C 2.095 178.596 176.519 -0.029 0.000 1.253 586 W CA -0.463 56.907 57.345 0.042 0.000 1.759 586 W CB 0.091 29.631 29.460 0.133 0.000 1.093 586 W HN 0.009 nan 8.180 nan 0.000 0.648 587 S N 1.341 117.122 115.700 0.135 0.000 2.380 587 S HA -0.288 4.182 4.470 -0.001 0.000 0.229 587 S C 1.687 176.279 174.600 -0.013 0.000 1.050 587 S CA 2.409 60.637 58.200 0.046 0.000 1.100 587 S CB -0.397 62.823 63.200 0.033 0.000 0.984 587 S HN 0.218 nan 8.310 nan 0.000 0.434 588 D N 0.559 120.958 120.400 -0.001 0.000 2.123 588 D HA -0.127 4.512 4.640 -0.001 0.000 0.196 588 D C 2.254 178.513 176.300 -0.068 0.000 0.992 588 D CA 1.293 55.273 54.000 -0.034 0.000 0.833 588 D CB -0.506 40.290 40.800 -0.007 0.000 0.954 588 D HN 0.622 nan 8.370 nan 0.000 0.455 589 Q N 0.132 119.902 119.800 -0.049 0.000 2.084 589 Q HA -0.029 4.310 4.340 -0.001 0.000 0.202 589 Q C 1.269 177.126 176.000 -0.238 0.000 0.978 589 Q CA 0.418 56.132 55.803 -0.148 0.000 0.844 589 Q CB 0.068 28.690 28.738 -0.194 0.000 0.898 589 Q HN 0.277 nan 8.270 nan 0.000 0.426 595 F N 0.678 120.594 119.950 -0.057 0.000 2.027 595 F HA -0.215 4.312 4.527 0.000 0.000 0.297 595 F C 2.372 178.135 175.800 -0.060 0.000 1.129 595 F CA 2.489 60.447 58.000 -0.070 0.000 1.195 595 F CB -0.365 38.609 39.000 -0.043 0.000 0.960 595 F HN 0.417 nan 8.300 nan 0.000 0.485 596 Q N -0.194 119.565 119.800 -0.069 0.000 2.096 596 Q HA -0.244 4.096 4.340 -0.001 0.000 0.204 596 Q C 2.138 178.024 176.000 -0.190 0.000 0.982 596 Q CA 2.150 57.856 55.803 -0.161 0.000 0.850 596 Q CB -0.354 28.399 28.738 0.025 0.000 0.901 596 Q HN 0.621 nan 8.270 nan 0.000 0.422 597 E N -0.292 119.840 120.200 -0.114 0.000 2.077 597 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 597 E C 2.043 178.571 176.600 -0.121 0.000 0.989 597 E CA 1.471 57.816 56.400 -0.091 0.000 0.800 597 E CB -0.048 29.616 29.700 -0.060 0.000 0.746 597 E HN 0.273 nan 8.360 nan 0.000 0.452 598 T N 1.709 116.151 114.554 -0.186 0.000 2.674 598 T HA -0.122 4.228 4.350 -0.001 0.000 0.265 598 T C 1.896 176.426 174.700 -0.283 0.000 1.039 598 T CA 0.872 62.839 62.100 -0.221 0.000 1.150 598 T CB -0.091 68.613 68.868 -0.272 0.000 0.864 598 T HN 0.047 nan 8.240 nan 0.000 0.427 599 I N 1.752 122.059 120.570 -0.437 0.000 2.163 599 I HA -0.142 4.027 4.170 -0.001 0.000 0.243 599 I C 2.654 178.638 176.117 -0.221 0.000 1.085 599 I CA 1.540 62.608 61.300 -0.387 0.000 1.347 599 I CB -1.967 35.693 38.000 -0.567 0.000 1.044 599 I HN 0.265 nan 8.210 nan 0.000 0.408 600 T N 1.245 115.687 114.554 -0.187 0.000 2.684 600 T HA -0.225 4.125 4.350 -0.001 0.000 0.267 600 T C 1.796 176.435 174.700 -0.103 0.000 1.036 600 T CA 1.577 63.607 62.100 -0.118 0.000 1.148 600 T CB -0.552 68.265 68.868 -0.086 0.000 0.863 600 T HN 0.253 nan 8.240 nan 0.000 0.436 601 F N 1.499 121.309 119.950 -0.233 0.000 2.102 601 F HA 0.022 4.548 4.527 -0.001 0.000 0.298 601 F C 1.880 177.502 175.800 -0.297 0.000 1.105 601 F CA 1.207 59.042 58.000 -0.276 0.000 1.239 601 F CB -0.338 38.486 39.000 -0.292 0.000 0.991 601 F HN 0.033 nan 8.300 nan 0.000 0.474 602 L N -0.266 120.870 121.223 -0.145 0.000 2.376 602 L HA -0.129 4.211 4.340 -0.001 0.000 0.219 602 L C 1.748 178.637 176.870 0.032 0.000 1.133 602 L CA 0.856 55.618 54.840 -0.131 0.000 0.816 602 L CB -0.552 41.286 42.059 -0.368 0.000 0.933 602 L HN 0.283 nan 8.230 nan 0.000 0.449 603 Q N -0.408 119.356 119.800 -0.061 0.000 2.319 603 Q HA 0.122 4.461 4.340 -0.001 0.000 0.202 603 Q C -0.047 175.888 176.000 -0.108 0.000 0.896 603 Q CA 0.132 55.935 55.803 0.000 0.000 0.942 603 Q CB 0.561 29.286 28.738 -0.021 0.000 1.083 603 Q HN 0.403 nan 8.270 nan 0.000 0.510 604 N N 0.879 119.431 118.700 -0.248 0.000 2.636 604 N HA 0.208 4.948 4.740 -0.001 0.000 0.287 604 N C -2.877 172.298 175.510 -0.557 0.000 1.817 604 N CA -0.808 52.049 53.050 -0.322 0.000 0.842 604 N CB 1.335 39.673 38.487 -0.249 0.000 1.353 604 N HN 0.031 nan 8.380 nan 0.000 0.500 605 P HA 0.092 nan 4.420 nan 0.000 0.266 605 P C -2.249 174.627 177.300 -0.706 0.000 1.195 605 P CA -0.627 61.881 63.100 -0.986 0.000 0.768 605 P CB 0.167 31.471 31.700 -0.660 0.000 0.838 606 P HA 0.036 nan 4.420 nan 0.000 0.230 606 P C 0.107 177.355 177.300 -0.087 0.000 1.791 606 P CA 0.130 63.048 63.100 -0.303 0.000 1.020 606 P CB -0.529 31.052 31.700 -0.199 0.000 1.977 607 T N -2.784 111.627 114.554 -0.240 0.000 3.085 607 T HA 0.118 4.468 4.350 -0.001 0.000 0.264 607 T C 1.491 176.150 174.700 -0.068 0.000 1.019 607 T CA -0.228 61.633 62.100 -0.398 0.000 0.910 607 T CB 0.019 68.439 68.868 -0.746 0.000 1.059 607 T HN 0.075 nan 8.240 nan 0.000 0.542 608 K N 1.677 122.070 120.400 -0.012 0.000 2.074 608 K HA -0.155 4.165 4.320 -0.001 0.000 0.209 608 K C 0.746 177.424 176.600 0.129 0.000 1.048 608 K CA 1.886 58.195 56.287 0.038 0.000 0.926 608 K CB -0.082 32.424 32.500 0.010 0.000 0.713 608 K HN 0.272 nan 8.250 nan 0.000 0.444 609 D N -0.629 119.896 120.400 0.207 0.000 2.388 609 D HA -0.001 4.638 4.640 -0.001 0.000 0.221 609 D C -0.528 175.974 176.300 0.336 0.000 1.133 609 D CA -0.081 54.054 54.000 0.225 0.000 0.831 609 D CB -0.037 40.867 40.800 0.173 0.000 0.962 609 D HN 0.144 nan 8.370 nan 0.000 0.502 610 W N 2.761 124.134 121.300 0.121 0.000 2.193 610 W HA 0.058 4.718 4.660 -0.001 0.000 0.338 610 W C 1.471 178.035 176.519 0.073 0.000 1.310 610 W CA -0.213 57.206 57.345 0.125 0.000 1.243 610 W CB 0.384 29.955 29.460 0.186 0.000 1.165 610 W HN -0.164 nan 8.180 nan 0.000 0.566 611 T N -0.864 113.785 114.554 0.157 0.000 2.870 611 T HA 0.255 4.605 4.350 -0.001 0.000 0.277 611 T C 0.872 175.600 174.700 0.047 0.000 1.000 611 T CA -0.448 61.702 62.100 0.083 0.000 0.982 611 T CB 1.395 70.281 68.868 0.029 0.000 1.249 611 T HN 0.344 nan 8.240 nan 0.000 0.589 612 E N 0.504 120.722 120.200 0.031 0.000 2.118 612 E HA -0.120 4.229 4.350 -0.001 0.000 0.195 612 E C 1.959 178.555 176.600 -0.008 0.000 0.992 612 E CA 2.276 58.688 56.400 0.021 0.000 0.804 612 E CB -1.192 28.522 29.700 0.024 0.000 0.741 612 E HN 0.730 nan 8.360 nan 0.000 0.458 613 T N 1.009 115.543 114.554 -0.033 0.000 2.746 613 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 613 T C 1.172 175.787 174.700 -0.142 0.000 1.039 613 T CA 1.379 63.440 62.100 -0.065 0.000 1.142 613 T CB -0.403 68.425 68.868 -0.066 0.000 0.866 613 T HN 0.251 nan 8.240 nan 0.000 0.444 614 D N 0.853 121.107 120.400 -0.244 0.000 2.097 614 D HA -0.037 4.603 4.640 -0.001 0.000 0.195 614 D C 2.052 178.094 176.300 -0.430 0.000 0.989 614 D CA 0.712 54.380 54.000 -0.553 0.000 0.827 614 D CB -0.341 39.854 40.800 -1.008 0.000 0.966 614 D HN 0.255 nan 8.370 nan 0.000 0.456 615 I N 0.997 121.499 120.570 -0.114 0.000 2.353 615 I HA -0.102 4.068 4.170 -0.001 0.000 0.248 615 I C 1.085 177.210 176.117 0.014 0.000 1.119 615 I CA 0.692 62.019 61.300 0.044 0.000 1.417 615 I CB -0.129 37.906 38.000 0.059 0.000 1.078 615 I HN -0.156 nan 8.210 nan 0.000 0.421 619 L N 0.213 121.496 121.223 0.101 0.000 2.046 619 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 619 L C 2.267 179.384 176.870 0.411 0.000 1.077 619 L CA 1.815 56.785 54.840 0.215 0.000 0.747 619 L CB -0.705 41.442 42.059 0.146 0.000 0.896 619 L HN 0.299 nan 8.230 nan 0.000 0.432 620 S N -0.589 115.321 115.700 0.349 0.000 2.368 620 S HA -0.253 4.217 4.470 -0.001 0.000 0.225 620 S C 1.891 176.622 174.600 0.218 0.000 1.030 620 S CA 1.611 60.017 58.200 0.344 0.000 0.999 620 S CB -0.209 63.108 63.200 0.194 0.000 0.844 620 S HN 0.444 nan 8.310 nan 0.000 0.459 621 E N 1.263 121.477 120.200 0.023 0.000 2.051 621 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 621 E C 2.155 178.498 176.600 -0.429 0.000 0.991 621 E CA 1.011 57.270 56.400 -0.234 0.000 0.799 621 E CB -0.297 29.166 29.700 -0.394 0.000 0.748 621 E HN 0.460 nan 8.360 nan 0.000 0.449 622 A N 0.459 123.112 122.820 -0.278 0.000 1.940 622 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 622 A C 2.009 179.674 177.584 0.135 0.000 1.176 622 A CA 1.374 53.313 52.037 -0.164 0.000 0.631 622 A CB -0.884 17.991 19.000 -0.208 0.000 0.814 622 A HN 0.538 nan 8.150 nan 0.000 0.446 623 F N 0.509 120.609 119.950 0.250 0.000 2.146 623 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 623 F C 1.916 177.776 175.800 0.100 0.000 1.096 623 F CA 1.558 59.745 58.000 0.311 0.000 1.275 623 F CB -0.242 38.953 39.000 0.326 0.000 1.008 623 F HN 0.179 nan 8.300 nan 0.000 0.480 624 I N -1.246 119.347 120.570 0.039 0.000 2.226 624 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 624 I C 2.062 178.224 176.117 0.076 0.000 1.100 624 I CA 1.085 62.383 61.300 -0.003 0.000 1.374 624 I CB -0.628 37.475 38.000 0.172 0.000 1.057 624 I HN 0.215 nan 8.210 nan 0.000 0.413 625 W N 0.991 122.221 121.300 -0.115 0.000 2.358 625 W HA -0.213 4.447 4.660 -0.001 0.000 0.303 625 W C 2.704 178.926 176.519 -0.495 0.000 1.208 625 W CA 1.140 58.415 57.345 -0.116 0.000 1.274 625 W CB -1.192 28.342 29.460 0.124 0.000 1.138 625 W HN 0.269 nan 8.180 nan 0.000 0.515 626 Q N 0.681 120.062 119.800 -0.698 0.000 2.084 626 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 626 Q C 2.302 177.991 176.000 -0.519 0.000 0.978 626 Q CA 2.819 57.897 55.803 -1.208 0.000 0.844 626 Q CB -0.326 27.937 28.738 -0.791 0.000 0.898 626 Q HN 0.250 nan 8.270 nan 0.000 0.426 627 S N 0.239 115.653 115.700 -0.477 0.000 2.382 627 S HA -0.141 4.328 4.470 -0.001 0.000 0.228 627 S C 1.984 176.473 174.600 -0.185 0.000 1.027 627 S CA 1.078 59.050 58.200 -0.380 0.000 0.991 627 S CB -0.579 62.304 63.200 -0.529 0.000 0.823 627 S HN 0.461 nan 8.310 nan 0.000 0.469 628 L N -0.775 120.375 121.223 -0.120 0.000 2.056 628 L HA -0.019 4.320 4.340 -0.001 0.000 0.207 628 L C 2.662 179.529 176.870 -0.004 0.000 1.078 628 L CA 1.667 56.482 54.840 -0.041 0.000 0.749 628 L CB -0.622 41.440 42.059 0.004 0.000 0.901 628 L HN 0.292 nan 8.230 nan 0.000 0.433 629 Y N 0.784 121.033 120.300 -0.085 0.000 2.293 629 Y HA -0.107 4.443 4.550 -0.001 0.000 0.291 629 Y C 1.641 177.541 175.900 0.000 0.000 1.137 629 Y CA 0.972 59.079 58.100 0.011 0.000 1.202 629 Y CB 0.072 38.637 38.460 0.175 0.000 0.990 629 Y HN 0.035 nan 8.280 nan 0.000 0.537 630 K N 0.000 120.425 120.400 0.041 0.000 2.780 630 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 630 K CA 0.000 56.289 56.287 0.003 0.000 0.838 630 K CB 0.000 32.502 32.500 0.003 0.000 1.064 630 K HN 0.000 nan 8.250 nan 0.000 0.543