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 2r9g_1_M DATA FIRST_RESID 238 DATA SEQUENCE DAHYDVISAF QKSIRGSDVD AALHYLARLV EAGDLASICR RLMVIGYEDI DATA SEQUENCE GLGNPAAAAR TVNAVLAAEK LGLPEARIPL ADVVVDLCLS PKSNSAYMAL DATA SEQUENCE DAALADIREG KAGDVPDHLR DSHYXXXXXX XRGVGYQYPH HFDQAWVNQQ DATA SEQUENCE YLPDKLKNAQ YYQPKDTGKY EQALGQQYYR IKEWKE 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 238 D HA 0.000 nan 4.640 nan 0.000 0.175 238 D C 0.000 176.234 176.300 -0.109 0.000 2.045 238 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 238 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 239 A N 0.671 123.356 122.820 -0.225 0.000 2.371 239 A HA 0.265 4.585 4.320 -0.000 0.000 0.257 239 A C 1.078 178.424 177.584 -0.396 0.000 1.089 239 A CA 0.301 52.091 52.037 -0.413 0.000 0.794 239 A CB 0.415 18.881 19.000 -0.890 0.000 1.029 239 A HN 0.779 nan 8.150 nan 0.000 0.488 240 H N 1.549 120.406 119.070 -0.355 0.000 2.352 240 H HA -0.272 4.284 4.556 -0.000 0.000 0.299 240 H C 1.408 176.655 175.328 -0.135 0.000 1.097 240 H CA 3.141 59.084 56.048 -0.176 0.000 1.311 240 H CB -0.475 29.252 29.762 -0.059 0.000 1.377 240 H HN 0.877 nan 8.280 nan 0.000 0.504 241 Y N -0.978 119.182 120.300 -0.234 0.000 2.293 241 Y HA -0.011 4.539 4.550 -0.000 0.000 0.291 241 Y C 1.860 177.648 175.900 -0.186 0.000 1.137 241 Y CA 0.806 58.744 58.100 -0.270 0.000 1.202 241 Y CB -0.591 37.809 38.460 -0.099 0.000 0.990 241 Y HN 0.140 nan 8.280 nan 0.000 0.537 242 D N 0.824 121.094 120.400 -0.216 0.000 2.117 242 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 242 D C 2.356 178.559 176.300 -0.162 0.000 0.982 242 D CA 1.625 55.555 54.000 -0.117 0.000 0.828 242 D CB -0.220 40.489 40.800 -0.153 0.000 0.967 242 D HN 0.372 nan 8.370 nan 0.000 0.464 243 V N 1.508 121.313 119.914 -0.181 0.000 2.358 243 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 243 V C 2.489 178.489 176.094 -0.158 0.000 1.047 243 V CA 0.780 62.984 62.300 -0.159 0.000 1.035 243 V CB -0.132 31.654 31.823 -0.061 0.000 0.658 243 V HN 0.167 nan 8.190 nan 0.000 0.452 244 I N 0.152 120.626 120.570 -0.160 0.000 2.226 244 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 244 I C 2.662 178.772 176.117 -0.012 0.000 1.100 244 I CA 1.765 63.020 61.300 -0.074 0.000 1.374 244 I CB -1.020 36.848 38.000 -0.220 0.000 1.057 244 I HN 0.341 nan 8.210 nan 0.000 0.413 245 S N 0.327 115.985 115.700 -0.070 0.000 2.356 245 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 245 S C 2.184 176.711 174.600 -0.122 0.000 1.032 245 S CA 1.430 59.591 58.200 -0.065 0.000 1.005 245 S CB -0.093 63.083 63.200 -0.039 0.000 0.867 245 S HN 0.507 nan 8.310 nan 0.000 0.449 246 A N 0.459 123.126 122.820 -0.255 0.000 1.969 246 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 246 A C 1.887 179.257 177.584 -0.356 0.000 1.169 246 A CA 1.333 53.078 52.037 -0.487 0.000 0.635 246 A CB -0.882 17.451 19.000 -1.110 0.000 0.810 246 A HN 0.603 nan 8.150 nan 0.000 0.445 247 F N 0.777 120.514 119.950 -0.354 0.000 2.069 247 F HA -0.230 4.296 4.527 -0.000 0.000 0.298 247 F C 2.439 178.208 175.800 -0.052 0.000 1.113 247 F CA 2.183 60.130 58.000 -0.088 0.000 1.214 247 F CB -0.847 38.126 39.000 -0.045 0.000 0.978 247 F HN 0.424 nan 8.300 nan 0.000 0.474 248 Q N 0.341 120.044 119.800 -0.162 0.000 2.050 248 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 248 Q C 2.196 178.092 176.000 -0.173 0.000 0.980 248 Q CA 2.212 57.871 55.803 -0.239 0.000 0.840 248 Q CB -0.183 28.470 28.738 -0.141 0.000 0.898 248 Q HN 0.421 nan 8.270 nan 0.000 0.424 249 K N -0.229 120.105 120.400 -0.110 0.000 2.097 249 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 249 K C 2.286 178.859 176.600 -0.044 0.000 1.049 249 K CA 1.426 57.671 56.287 -0.070 0.000 0.933 249 K CB -0.015 32.452 32.500 -0.056 0.000 0.717 249 K HN 0.111 nan 8.250 nan 0.000 0.442 250 S N 1.263 116.953 115.700 -0.017 0.000 2.368 250 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 250 S C 1.985 176.576 174.600 -0.013 0.000 1.030 250 S CA 1.053 59.283 58.200 0.050 0.000 0.999 250 S CB -0.207 63.116 63.200 0.206 0.000 0.844 250 S HN 0.206 nan 8.310 nan 0.000 0.459 251 I N 1.130 121.635 120.570 -0.108 0.000 2.202 251 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 251 I C 2.731 178.784 176.117 -0.108 0.000 1.091 251 I CA 1.031 62.245 61.300 -0.143 0.000 1.368 251 I CB -0.366 37.463 38.000 -0.285 0.000 1.058 251 I HN 0.203 nan 8.210 nan 0.000 0.410 252 R N 1.376 121.808 120.500 -0.112 0.000 2.105 252 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 252 R C 2.095 178.368 176.300 -0.045 0.000 1.135 252 R CA 1.770 57.823 56.100 -0.079 0.000 0.967 252 R CB -0.453 29.800 30.300 -0.079 0.000 0.861 252 R HN 0.426 nan 8.270 nan 0.000 0.442 253 G N -1.241 107.540 108.800 -0.033 0.000 2.920 253 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.208 253 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.208 253 G C 0.261 175.158 174.900 -0.006 0.000 1.159 253 G CA 0.506 45.599 45.100 -0.011 0.000 0.784 253 G HN 0.331 nan 8.290 nan 0.000 0.535 254 S N -0.413 115.278 115.700 -0.015 0.000 3.586 254 S HA -0.169 4.301 4.470 -0.000 0.000 0.309 254 S C -0.037 174.566 174.600 0.005 0.000 1.195 254 S CA 0.751 58.944 58.200 -0.010 0.000 0.895 254 S CB -1.255 61.940 63.200 -0.009 0.000 0.983 254 S HN 0.581 nan 8.310 nan 0.000 0.563 255 D N 1.292 121.702 120.400 0.018 0.000 2.479 255 D HA 0.420 5.060 4.640 -0.000 0.000 0.218 255 D C 1.244 177.572 176.300 0.048 0.000 1.131 255 D CA -0.187 53.835 54.000 0.036 0.000 0.916 255 D CB 0.998 41.832 40.800 0.057 0.000 1.022 255 D HN 0.114 nan 8.370 nan 0.000 0.515 256 V N 3.469 123.403 119.914 0.034 0.000 2.252 256 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 256 V C 1.880 178.009 176.094 0.058 0.000 1.056 256 V CA 1.610 63.934 62.300 0.040 0.000 1.022 256 V CB -0.187 31.651 31.823 0.025 0.000 0.641 256 V HN 0.516 nan 8.190 nan 0.000 0.445 257 D N 0.160 120.586 120.400 0.043 0.000 2.144 257 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 257 D C 2.207 178.536 176.300 0.048 0.000 0.978 257 D CA 1.608 55.628 54.000 0.035 0.000 0.833 257 D CB -0.160 40.646 40.800 0.009 0.000 0.961 257 D HN 0.475 nan 8.370 nan 0.000 0.470 258 A N 1.329 124.190 122.820 0.067 0.000 1.897 258 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 258 A C 2.361 180.084 177.584 0.232 0.000 1.181 258 A CA 1.884 53.982 52.037 0.102 0.000 0.620 258 A CB -0.636 18.471 19.000 0.179 0.000 0.821 258 A HN 0.218 nan 8.150 nan 0.000 0.443 259 A N -0.020 122.950 122.820 0.250 0.000 1.883 259 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 259 A C 2.156 179.941 177.584 0.336 0.000 1.186 259 A CA 1.652 53.892 52.037 0.339 0.000 0.624 259 A CB -0.707 18.400 19.000 0.177 0.000 0.822 259 A HN 0.476 nan 8.150 nan 0.000 0.444 260 L N -1.503 119.830 121.223 0.184 0.000 2.141 260 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 260 L C 2.585 179.480 176.870 0.041 0.000 1.094 260 L CA 1.577 56.484 54.840 0.111 0.000 0.763 260 L CB -0.697 41.404 42.059 0.070 0.000 0.908 260 L HN 0.701 nan 8.230 nan 0.000 0.437 261 H N -0.348 118.681 119.070 -0.068 0.000 2.321 261 H HA -0.227 4.329 4.556 -0.000 0.000 0.300 261 H C 2.035 177.238 175.328 -0.207 0.000 1.087 261 H CA 2.054 57.984 56.048 -0.198 0.000 1.319 261 H CB -0.229 29.315 29.762 -0.362 0.000 1.379 261 H HN 0.224 nan 8.280 nan 0.000 0.501 262 Y N -0.510 119.689 120.300 -0.168 0.000 2.314 262 Y HA -0.067 4.483 4.550 -0.000 0.000 0.293 262 Y C 2.427 178.105 175.900 -0.369 0.000 1.129 262 Y CA 0.808 58.762 58.100 -0.242 0.000 1.201 262 Y CB -0.577 37.915 38.460 0.053 0.000 0.999 262 Y HN 0.278 nan 8.280 nan 0.000 0.541 263 L N 0.550 121.653 121.223 -0.200 0.000 2.012 263 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 263 L C 2.371 179.085 176.870 -0.260 0.000 1.073 263 L CA 2.133 56.739 54.840 -0.389 0.000 0.748 263 L CB -1.191 40.803 42.059 -0.108 0.000 0.891 263 L HN 0.133 nan 8.230 nan 0.000 0.431 264 A N -0.557 122.146 122.820 -0.196 0.000 1.933 264 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 264 A C 2.410 179.880 177.584 -0.190 0.000 1.175 264 A CA 1.739 53.676 52.037 -0.166 0.000 0.628 264 A CB -0.575 18.346 19.000 -0.132 0.000 0.814 264 A HN 0.528 nan 8.150 nan 0.000 0.444 265 R N -0.791 119.545 120.500 -0.273 0.000 2.091 265 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 265 R C 2.018 178.235 176.300 -0.138 0.000 1.136 265 R CA 1.551 57.529 56.100 -0.204 0.000 0.959 265 R CB -0.494 29.677 30.300 -0.215 0.000 0.856 265 R HN 0.528 nan 8.270 nan 0.000 0.437 266 L N -0.125 120.992 121.223 -0.176 0.000 2.072 266 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 266 L C 2.400 179.199 176.870 -0.120 0.000 1.079 266 L CA 0.661 55.410 54.840 -0.151 0.000 0.752 266 L CB -0.312 41.594 42.059 -0.254 0.000 0.906 266 L HN -0.017 nan 8.230 nan 0.000 0.436 267 V N -0.104 119.730 119.914 -0.133 0.000 2.287 267 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 267 V C 2.546 178.599 176.094 -0.069 0.000 1.053 267 V CA 2.026 64.272 62.300 -0.091 0.000 1.027 267 V CB -0.402 31.370 31.823 -0.085 0.000 0.646 267 V HN 0.418 nan 8.190 nan 0.000 0.447 268 E N 0.537 120.693 120.200 -0.074 0.000 2.110 268 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 268 E C 2.108 178.680 176.600 -0.047 0.000 0.988 268 E CA 1.541 57.907 56.400 -0.056 0.000 0.804 268 E CB -0.500 29.165 29.700 -0.058 0.000 0.745 268 E HN 0.540 nan 8.360 nan 0.000 0.458 269 A N -0.556 122.233 122.820 -0.051 0.000 2.015 269 A HA 0.134 4.454 4.320 -0.000 0.000 0.219 269 A C 1.923 179.482 177.584 -0.042 0.000 1.163 269 A CA 1.437 53.450 52.037 -0.041 0.000 0.646 269 A CB -0.770 18.210 19.000 -0.033 0.000 0.806 269 A HN 0.548 nan 8.150 nan 0.000 0.448 270 G N -0.851 107.922 108.800 -0.045 0.000 2.136 270 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.242 270 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.242 270 G C -0.058 174.818 174.900 -0.040 0.000 0.989 270 G CA 0.446 45.522 45.100 -0.040 0.000 0.682 270 G HN 0.571 nan 8.290 nan 0.000 0.522 271 D N 0.389 120.763 120.400 -0.043 0.000 2.564 271 D HA 0.403 5.043 4.640 -0.000 0.000 0.226 271 D C 1.678 177.964 176.300 -0.023 0.000 1.149 271 D CA -0.675 53.302 54.000 -0.038 0.000 0.994 271 D CB 0.264 41.033 40.800 -0.052 0.000 1.029 271 D HN 0.118 nan 8.370 nan 0.000 0.517 272 L N 3.349 124.559 121.223 -0.021 0.000 2.042 272 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 272 L C 2.001 178.874 176.870 0.004 0.000 1.076 272 L CA 2.216 57.048 54.840 -0.013 0.000 0.749 272 L CB -0.605 41.447 42.059 -0.011 0.000 0.893 272 L HN 0.325 nan 8.230 nan 0.000 0.432 273 A N -1.743 121.081 122.820 0.007 0.000 1.972 273 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 273 A C 2.358 179.968 177.584 0.043 0.000 1.169 273 A CA 1.840 53.890 52.037 0.021 0.000 0.635 273 A CB -0.742 18.266 19.000 0.013 0.000 0.810 273 A HN 0.548 nan 8.150 nan 0.000 0.446 274 S N -0.209 115.522 115.700 0.052 0.000 2.387 274 S HA -0.033 4.437 4.470 -0.000 0.000 0.226 274 S C 1.755 176.411 174.600 0.095 0.000 1.026 274 S CA 1.239 59.500 58.200 0.102 0.000 0.972 274 S CB -0.425 62.887 63.200 0.187 0.000 0.814 274 S HN 0.571 nan 8.310 nan 0.000 0.477 275 I N 1.166 121.764 120.570 0.047 0.000 2.179 275 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 275 I C 2.381 178.571 176.117 0.121 0.000 1.088 275 I CA 0.780 62.105 61.300 0.042 0.000 1.357 275 I CB -0.664 37.306 38.000 -0.050 0.000 1.051 275 I HN 0.321 nan 8.210 nan 0.000 0.409 276 C N 0.592 119.939 119.300 0.078 0.000 2.413 276 C HA -0.167 4.293 4.460 -0.000 0.000 0.276 276 C C 2.974 178.017 174.990 0.089 0.000 1.236 276 C CA 0.915 59.980 59.018 0.078 0.000 1.735 276 C CB -1.222 26.548 27.740 0.051 0.000 2.031 276 C HN 0.412 nan 8.230 nan 0.000 0.474 277 R N 0.189 120.739 120.500 0.084 0.000 2.080 277 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 277 R C 2.465 178.819 176.300 0.091 0.000 1.137 277 R CA 1.673 57.821 56.100 0.080 0.000 0.943 277 R CB -0.347 29.997 30.300 0.074 0.000 0.846 277 R HN 0.299 nan 8.270 nan 0.000 0.431 278 R N 0.724 121.298 120.500 0.122 0.000 2.092 278 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 278 R C 1.972 178.327 176.300 0.092 0.000 1.119 278 R CA 1.109 57.284 56.100 0.125 0.000 0.970 278 R CB -0.796 29.634 30.300 0.217 0.000 0.864 278 R HN 0.124 nan 8.270 nan 0.000 0.440 279 L N 0.052 121.362 121.223 0.146 0.000 2.046 279 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 279 L C 2.038 178.910 176.870 0.004 0.000 1.077 279 L CA 1.831 56.713 54.840 0.070 0.000 0.747 279 L CB -0.524 41.617 42.059 0.137 0.000 0.896 279 L HN 0.268 nan 8.230 nan 0.000 0.432 280 M N -2.277 117.356 119.600 0.055 0.000 2.175 280 M HA -0.184 4.296 4.480 -0.000 0.000 0.264 280 M C 2.117 178.509 176.300 0.152 0.000 1.063 280 M CA 1.240 56.602 55.300 0.104 0.000 1.119 280 M CB -0.390 32.309 32.600 0.165 0.000 1.377 280 M HN 0.085 nan 8.290 nan 0.000 0.415 281 V N 0.923 120.886 119.914 0.082 0.000 2.295 281 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 281 V C 2.199 178.270 176.094 -0.038 0.000 1.049 281 V CA 1.850 64.171 62.300 0.035 0.000 1.024 281 V CB -0.562 31.260 31.823 -0.003 0.000 0.648 281 V HN 0.406 nan 8.190 nan 0.000 0.447 282 I N 0.726 121.243 120.570 -0.089 0.000 2.179 282 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 282 I C 2.645 178.669 176.117 -0.155 0.000 1.088 282 I CA 1.796 63.002 61.300 -0.158 0.000 1.357 282 I CB -1.040 36.818 38.000 -0.236 0.000 1.051 282 I HN 0.386 nan 8.210 nan 0.000 0.409 283 G N -0.047 108.650 108.800 -0.170 0.000 2.440 283 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 283 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 283 G C 1.482 176.209 174.900 -0.288 0.000 1.154 283 G CA 0.897 45.837 45.100 -0.266 0.000 0.767 283 G HN 0.297 nan 8.290 nan 0.000 0.552 284 Y N 0.142 120.392 120.300 -0.084 0.000 2.314 284 Y HA 0.138 4.688 4.550 -0.000 0.000 0.294 284 Y C 2.660 178.501 175.900 -0.097 0.000 1.119 284 Y CA 1.062 59.119 58.100 -0.072 0.000 1.179 284 Y CB -0.066 38.361 38.460 -0.054 0.000 1.025 284 Y HN 0.329 nan 8.280 nan 0.000 0.541 285 E N 0.046 120.221 120.200 -0.043 0.000 2.033 285 E HA -0.158 4.192 4.350 -0.000 0.000 0.189 285 E C 1.061 177.561 176.600 -0.167 0.000 0.979 285 E CA 1.458 57.709 56.400 -0.248 0.000 0.802 285 E CB 0.082 29.471 29.700 -0.518 0.000 0.763 285 E HN 0.369 nan 8.360 nan 0.000 0.449 286 D N -0.426 119.888 120.400 -0.143 0.000 2.301 286 D HA 0.017 4.657 4.640 -0.000 0.000 0.206 286 D C 1.777 178.038 176.300 -0.064 0.000 0.979 286 D CA 0.398 54.338 54.000 -0.100 0.000 0.874 286 D CB 0.424 41.151 40.800 -0.121 0.000 0.968 286 D HN 0.207 nan 8.370 nan 0.000 0.510 287 I N 0.385 120.908 120.570 -0.078 0.000 2.726 287 I HA 0.135 4.305 4.170 -0.000 0.000 0.243 287 I C 1.953 178.047 176.117 -0.039 0.000 1.082 287 I CA 0.970 62.228 61.300 -0.069 0.000 1.447 287 I CB -0.632 37.303 38.000 -0.109 0.000 1.250 287 I HN 0.093 nan 8.210 nan 0.000 0.453 288 G N 1.086 109.860 108.800 -0.044 0.000 2.629 288 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.313 288 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.313 288 G C 0.991 175.903 174.900 0.020 0.000 1.217 288 G CA 0.682 45.797 45.100 0.025 0.000 0.994 288 G HN 0.327 nan 8.290 nan 0.000 0.549 289 L N 2.418 123.682 121.223 0.069 0.000 2.478 289 L HA 0.211 4.551 4.340 -0.000 0.000 0.223 289 L C 3.098 180.028 176.870 0.101 0.000 1.140 289 L CA 1.031 55.933 54.840 0.103 0.000 0.842 289 L CB -0.656 41.501 42.059 0.165 0.000 0.953 289 L HN 0.660 nan 8.230 nan 0.000 0.452 290 G N -0.044 108.789 108.800 0.055 0.000 2.432 290 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 290 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 290 G C 0.686 175.590 174.900 0.006 0.000 1.135 290 G CA 0.564 45.687 45.100 0.038 0.000 0.767 290 G HN 0.356 nan 8.290 nan 0.000 0.550 291 N N -1.002 117.669 118.700 -0.048 0.000 2.976 291 N HA 0.226 4.966 4.740 -0.000 0.000 0.220 291 N C -2.369 173.041 175.510 -0.167 0.000 1.428 291 N CA -1.140 51.849 53.050 -0.103 0.000 0.748 291 N CB 1.499 39.938 38.487 -0.082 0.000 1.484 291 N HN -0.196 nan 8.380 nan 0.000 0.578 292 P HA -0.052 nan 4.420 nan 0.000 0.216 292 P C 1.050 178.225 177.300 -0.210 0.000 1.150 292 P CA 1.193 64.145 63.100 -0.247 0.000 0.837 292 P CB 0.412 31.855 31.700 -0.429 0.000 0.786 293 A N -0.175 122.514 122.820 -0.219 0.000 1.930 293 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 293 A C 2.285 179.791 177.584 -0.131 0.000 1.175 293 A CA 1.779 53.728 52.037 -0.148 0.000 0.627 293 A CB -1.469 17.457 19.000 -0.123 0.000 0.815 293 A HN 0.192 nan 8.150 nan 0.000 0.443 294 A N -0.149 122.586 122.820 -0.141 0.000 1.930 294 A HA 0.245 4.565 4.320 -0.000 0.000 0.217 294 A C 2.449 179.917 177.584 -0.194 0.000 1.175 294 A CA 1.762 53.718 52.037 -0.135 0.000 0.627 294 A CB -0.847 18.084 19.000 -0.115 0.000 0.815 294 A HN 0.944 nan 8.150 nan 0.000 0.443 295 A N -0.087 122.570 122.820 -0.271 0.000 1.898 295 A HA 0.203 4.523 4.320 -0.000 0.000 0.216 295 A C 2.460 179.708 177.584 -0.559 0.000 1.181 295 A CA 1.900 53.633 52.037 -0.506 0.000 0.620 295 A CB -0.895 17.738 19.000 -0.613 0.000 0.819 295 A HN 0.991 nan 8.150 nan 0.000 0.442 296 A N -0.429 122.224 122.820 -0.280 0.000 1.969 296 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 296 A C 2.192 179.734 177.584 -0.069 0.000 1.169 296 A CA 1.237 53.222 52.037 -0.086 0.000 0.635 296 A CB -0.414 18.576 19.000 -0.017 0.000 0.810 296 A HN 0.507 nan 8.150 nan 0.000 0.445 297 R N -0.692 119.751 120.500 -0.095 0.000 2.189 297 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 297 R C 1.909 178.175 176.300 -0.057 0.000 1.092 297 R CA 1.472 57.535 56.100 -0.062 0.000 0.989 297 R CB -0.513 29.750 30.300 -0.061 0.000 0.876 297 R HN 0.536 nan 8.270 nan 0.000 0.457 298 T N 0.508 115.003 114.554 -0.097 0.000 2.788 298 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 298 T C 1.925 176.616 174.700 -0.015 0.000 1.044 298 T CA 1.202 63.258 62.100 -0.074 0.000 1.139 298 T CB -0.070 68.713 68.868 -0.141 0.000 0.867 298 T HN 0.023 nan 8.240 nan 0.000 0.454 299 V N 2.049 121.969 119.914 0.008 0.000 2.453 299 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 299 V C 2.212 178.324 176.094 0.030 0.000 1.048 299 V CA 1.505 63.837 62.300 0.053 0.000 1.049 299 V CB -0.784 31.099 31.823 0.100 0.000 0.672 299 V HN 0.419 nan 8.190 nan 0.000 0.457 300 N N 1.158 119.867 118.700 0.015 0.000 2.104 300 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 300 N C 1.853 177.369 175.510 0.009 0.000 1.024 300 N CA 1.680 54.736 53.050 0.010 0.000 0.853 300 N CB -0.526 37.962 38.487 0.001 0.000 1.008 300 N HN 0.481 nan 8.380 nan 0.000 0.424 301 A N 0.277 123.100 122.820 0.005 0.000 1.898 301 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 301 A C 2.350 179.944 177.584 0.016 0.000 1.181 301 A CA 1.075 53.117 52.037 0.008 0.000 0.620 301 A CB -0.779 18.224 19.000 0.005 0.000 0.819 301 A HN 0.118 nan 8.150 nan 0.000 0.442 302 V N 0.138 120.066 119.914 0.022 0.000 2.343 302 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 302 V C 2.565 178.672 176.094 0.023 0.000 1.051 302 V CA 1.934 64.252 62.300 0.029 0.000 1.036 302 V CB -0.687 31.160 31.823 0.040 0.000 0.654 302 V HN 0.574 nan 8.190 nan 0.000 0.451 303 L N -0.131 121.104 121.223 0.021 0.000 2.046 303 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 303 L C 2.722 179.599 176.870 0.012 0.000 1.077 303 L CA 1.585 56.435 54.840 0.017 0.000 0.747 303 L CB -0.779 41.290 42.059 0.017 0.000 0.896 303 L HN 0.369 nan 8.230 nan 0.000 0.432 304 A N 0.013 122.840 122.820 0.011 0.000 1.877 304 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 304 A C 2.529 180.118 177.584 0.007 0.000 1.186 304 A CA 1.783 53.825 52.037 0.008 0.000 0.620 304 A CB -0.747 18.257 19.000 0.007 0.000 0.822 304 A HN 0.407 nan 8.150 nan 0.000 0.443 305 A N -0.304 122.522 122.820 0.010 0.000 1.933 305 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 305 A C 1.922 179.510 177.584 0.007 0.000 1.175 305 A CA 1.745 53.787 52.037 0.008 0.000 0.628 305 A CB -0.525 18.483 19.000 0.012 0.000 0.814 305 A HN 0.650 nan 8.150 nan 0.000 0.444 306 E N -0.236 119.969 120.200 0.009 0.000 2.047 306 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 306 E C 2.058 178.661 176.600 0.005 0.000 0.987 306 E CA 1.410 57.814 56.400 0.007 0.000 0.799 306 E CB -0.137 29.569 29.700 0.010 0.000 0.752 306 E HN 0.585 nan 8.360 nan 0.000 0.449 307 K N 0.339 120.742 120.400 0.005 0.000 2.148 307 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 307 K C 2.100 178.701 176.600 0.002 0.000 1.050 307 K CA 0.826 57.115 56.287 0.003 0.000 0.942 307 K CB 0.031 32.533 32.500 0.004 0.000 0.724 307 K HN 0.109 nan 8.250 nan 0.000 0.446 308 L N -0.128 121.096 121.223 0.002 0.000 2.102 308 L HA 0.064 4.404 4.340 -0.000 0.000 0.202 308 L C 1.041 177.910 176.870 -0.002 0.000 1.076 308 L CA 0.478 55.318 54.840 -0.000 0.000 0.761 308 L CB -0.644 41.415 42.059 -0.000 0.000 0.921 308 L HN 0.361 nan 8.230 nan 0.000 0.444 309 G N 0.371 109.170 108.800 -0.002 0.000 2.819 309 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.682 309 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.682 309 G C -0.584 174.312 174.900 -0.007 0.000 1.481 309 G CA -0.782 44.315 45.100 -0.005 0.000 0.904 309 G HN 0.074 nan 8.290 nan 0.000 0.563 310 L N 2.014 123.231 121.223 -0.011 0.000 2.439 310 L HA 0.263 4.603 4.340 -0.000 0.000 0.269 310 L C 0.245 177.108 176.870 -0.012 0.000 1.179 310 L CA -0.940 53.892 54.840 -0.014 0.000 0.828 310 L CB 0.810 42.857 42.059 -0.019 0.000 1.106 310 L HN 0.683 nan 8.230 nan 0.000 0.467 311 P HA -0.030 nan 4.420 nan 0.000 0.227 311 P C 0.822 178.115 177.300 -0.012 0.000 1.161 311 P CA 0.751 63.842 63.100 -0.014 0.000 0.788 311 P CB 0.352 32.044 31.700 -0.013 0.000 0.822 312 E N 0.465 120.660 120.200 -0.008 0.000 2.268 312 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 312 E C 2.070 178.667 176.600 -0.005 0.000 0.995 312 E CA 0.814 57.210 56.400 -0.006 0.000 0.836 312 E CB -0.330 29.368 29.700 -0.004 0.000 0.763 312 E HN 0.252 nan 8.360 nan 0.000 0.491 313 A N 2.122 124.939 122.820 -0.005 0.000 2.019 313 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 313 A C 2.096 179.678 177.584 -0.003 0.000 1.164 313 A CA 1.455 53.491 52.037 -0.003 0.000 0.644 313 A CB -0.627 18.371 19.000 -0.004 0.000 0.805 313 A HN 0.263 nan 8.150 nan 0.000 0.449 314 R N 0.106 120.601 120.500 -0.009 0.000 2.159 314 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 314 R C 1.614 177.914 176.300 -0.001 0.000 1.131 314 R CA 1.840 57.934 56.100 -0.010 0.000 0.982 314 R CB -0.726 29.563 30.300 -0.019 0.000 0.868 314 R HN 0.502 nan 8.270 nan 0.000 0.453 315 I N 2.013 122.583 120.570 0.000 0.000 2.133 315 I HA -0.121 4.049 4.170 -0.000 0.000 0.238 315 I C -0.462 175.659 176.117 0.008 0.000 1.074 315 I CA 0.696 61.998 61.300 0.003 0.000 1.342 315 I CB -1.280 36.720 38.000 0.001 0.000 1.053 315 I HN 0.141 nan 8.210 nan 0.000 0.404 316 P HA -0.156 nan 4.420 nan 0.000 0.216 316 P C 1.972 179.282 177.300 0.018 0.000 1.150 316 P CA 1.625 64.730 63.100 0.010 0.000 0.837 316 P CB -0.090 31.615 31.700 0.009 0.000 0.786 317 L N -0.632 120.606 121.223 0.025 0.000 2.046 317 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 317 L C 2.766 179.672 176.870 0.059 0.000 1.077 317 L CA 1.545 56.413 54.840 0.047 0.000 0.747 317 L CB -1.336 40.750 42.059 0.044 0.000 0.896 317 L HN -0.055 nan 8.230 nan 0.000 0.432 318 A N 0.118 122.962 122.820 0.040 0.000 1.908 318 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 318 A C 1.916 179.520 177.584 0.034 0.000 1.181 318 A CA 2.109 54.170 52.037 0.041 0.000 0.627 318 A CB -0.523 18.491 19.000 0.023 0.000 0.818 318 A HN 0.353 nan 8.150 nan 0.000 0.445 319 D N -0.302 120.111 120.400 0.021 0.000 2.117 319 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 319 D C 2.232 178.536 176.300 0.006 0.000 0.987 319 D CA 1.977 55.983 54.000 0.010 0.000 0.829 319 D CB -0.528 40.275 40.800 0.004 0.000 0.961 319 D HN 0.452 nan 8.370 nan 0.000 0.460 320 V N -1.209 118.710 119.914 0.008 0.000 2.548 320 V HA -0.112 4.007 4.120 -0.000 0.000 0.249 320 V C 2.407 178.496 176.094 -0.009 0.000 1.055 320 V CA 0.764 63.059 62.300 -0.009 0.000 1.065 320 V CB -0.897 30.916 31.823 -0.016 0.000 0.681 320 V HN -0.017 nan 8.190 nan 0.000 0.462 321 V N 0.644 120.575 119.914 0.027 0.000 2.287 321 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 321 V C 2.705 178.804 176.094 0.008 0.000 1.053 321 V CA 2.386 64.706 62.300 0.034 0.000 1.027 321 V CB -0.540 31.362 31.823 0.132 0.000 0.646 321 V HN 0.481 nan 8.190 nan 0.000 0.447 322 V N 0.151 120.074 119.914 0.016 0.000 2.343 322 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 322 V C 2.390 178.478 176.094 -0.011 0.000 1.051 322 V CA 2.243 64.546 62.300 0.006 0.000 1.036 322 V CB -0.735 31.094 31.823 0.010 0.000 0.654 322 V HN 0.591 nan 8.190 nan 0.000 0.451 323 D N 0.338 120.727 120.400 -0.018 0.000 2.092 323 D HA -0.164 4.476 4.640 -0.000 0.000 0.193 323 D C 2.091 178.363 176.300 -0.046 0.000 0.994 323 D CA 1.596 55.578 54.000 -0.031 0.000 0.828 323 D CB -0.208 40.570 40.800 -0.037 0.000 0.963 323 D HN 0.367 nan 8.370 nan 0.000 0.450 324 L N -0.174 121.013 121.223 -0.060 0.000 2.017 324 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 324 L C 2.948 179.776 176.870 -0.070 0.000 1.073 324 L CA 0.915 55.706 54.840 -0.082 0.000 0.745 324 L CB -0.528 41.464 42.059 -0.113 0.000 0.894 324 L HN 0.209 nan 8.230 nan 0.000 0.432 325 C N 0.006 119.273 119.300 -0.056 0.000 2.401 325 C HA -0.183 4.277 4.460 -0.000 0.000 0.276 325 C C 2.394 177.367 174.990 -0.028 0.000 1.233 325 C CA 0.796 59.790 59.018 -0.040 0.000 1.753 325 C CB -0.799 26.931 27.740 -0.018 0.000 2.029 325 C HN 0.432 nan 8.230 nan 0.000 0.478 326 L N -0.136 121.073 121.223 -0.024 0.000 2.667 326 L HA 0.148 4.488 4.340 -0.000 0.000 0.232 326 L C 0.719 177.577 176.870 -0.020 0.000 1.138 326 L CA -0.009 54.821 54.840 -0.017 0.000 0.921 326 L CB -0.279 41.773 42.059 -0.011 0.000 1.180 326 L HN 0.101 nan 8.230 nan 0.000 0.487 327 S N 0.246 115.929 115.700 -0.029 0.000 2.610 327 S HA 0.354 4.824 4.470 -0.000 0.000 0.273 327 S C -2.218 172.368 174.600 -0.024 0.000 1.274 327 S CA -1.028 57.154 58.200 -0.030 0.000 1.023 327 S CB 1.048 64.220 63.200 -0.047 0.000 0.962 327 S HN -0.087 nan 8.310 nan 0.000 0.523 328 P HA 0.076 nan 4.420 nan 0.000 0.265 328 P C -0.773 176.522 177.300 -0.009 0.000 1.187 328 P CA 0.034 63.132 63.100 -0.004 0.000 0.766 328 P CB 0.353 32.060 31.700 0.011 0.000 0.820 329 K N 1.604 122.001 120.400 -0.005 0.000 2.159 329 K HA 0.587 4.907 4.320 -0.000 0.000 0.266 329 K C -0.254 176.353 176.600 0.011 0.000 0.975 329 K CA -0.378 55.904 56.287 -0.008 0.000 0.865 329 K CB 1.694 34.187 32.500 -0.013 0.000 1.087 329 K HN 0.252 nan 8.250 nan 0.000 0.446 330 S N 1.872 117.584 115.700 0.020 0.000 2.668 330 S HA 0.205 4.675 4.470 -0.000 0.000 0.277 330 S C -0.261 174.380 174.600 0.068 0.000 1.170 330 S CA -0.772 57.457 58.200 0.048 0.000 0.994 330 S CB 0.328 63.569 63.200 0.069 0.000 1.051 330 S HN 0.658 nan 8.310 nan 0.000 0.484 331 N N 3.219 121.975 118.700 0.094 0.000 2.214 331 N HA 0.147 4.887 4.740 -0.000 0.000 0.214 331 N C 0.939 176.572 175.510 0.204 0.000 1.132 331 N CA -0.149 53.004 53.050 0.172 0.000 0.856 331 N CB 0.157 38.772 38.487 0.213 0.000 1.020 331 N HN 0.330 nan 8.380 nan 0.000 0.509 332 S N 0.998 116.790 115.700 0.153 0.000 2.359 332 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 332 S C 1.963 176.710 174.600 0.245 0.000 1.038 332 S CA 1.803 60.098 58.200 0.159 0.000 1.051 332 S CB -0.430 62.874 63.200 0.173 0.000 0.944 332 S HN 0.664 nan 8.310 nan 0.000 0.433 333 A N 0.222 123.194 122.820 0.254 0.000 1.902 333 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 333 A C 1.979 179.653 177.584 0.150 0.000 1.181 333 A CA 1.811 53.948 52.037 0.167 0.000 0.623 333 A CB -1.003 18.048 19.000 0.085 0.000 0.818 333 A HN 0.655 nan 8.150 nan 0.000 0.443 334 Y N 0.123 120.454 120.300 0.052 0.000 2.128 334 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 334 Y C 2.215 178.130 175.900 0.025 0.000 1.154 334 Y CA 2.187 60.304 58.100 0.029 0.000 1.149 334 Y CB -0.304 38.174 38.460 0.031 0.000 0.976 334 Y HN 0.214 nan 8.280 nan 0.000 0.505 335 M N 0.234 119.735 119.600 -0.164 0.000 2.175 335 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 335 M C 2.454 178.681 176.300 -0.121 0.000 1.063 335 M CA 1.475 56.627 55.300 -0.248 0.000 1.119 335 M CB -1.770 30.786 32.600 -0.073 0.000 1.377 335 M HN 0.504 nan 8.290 nan 0.000 0.415 336 A N 0.366 123.188 122.820 0.003 0.000 1.858 336 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 336 A C 2.225 179.778 177.584 -0.051 0.000 1.190 336 A CA 1.480 53.563 52.037 0.075 0.000 0.617 336 A CB -0.981 18.139 19.000 0.199 0.000 0.827 336 A HN 0.414 nan 8.150 nan 0.000 0.443 337 L N -0.005 121.162 121.223 -0.093 0.000 2.083 337 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 337 L C 1.522 178.268 176.870 -0.207 0.000 1.083 337 L CA 2.419 57.163 54.840 -0.160 0.000 0.752 337 L CB -0.638 41.364 42.059 -0.095 0.000 0.899 337 L HN 0.324 nan 8.230 nan 0.000 0.433 338 D N -0.317 119.950 120.400 -0.222 0.000 2.178 338 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 338 D C 2.182 178.381 176.300 -0.169 0.000 0.974 338 D CA 1.284 55.152 54.000 -0.219 0.000 0.841 338 D CB -0.028 40.575 40.800 -0.329 0.000 0.953 338 D HN 0.506 nan 8.370 nan 0.000 0.478 339 A N 0.924 123.657 122.820 -0.144 0.000 1.898 339 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 339 A C 2.299 179.759 177.584 -0.207 0.000 1.181 339 A CA 1.892 53.899 52.037 -0.051 0.000 0.620 339 A CB -0.584 18.498 19.000 0.137 0.000 0.819 339 A HN 0.220 nan 8.150 nan 0.000 0.442 340 A N -0.507 121.940 122.820 -0.623 0.000 1.969 340 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 340 A C 2.136 179.492 177.584 -0.379 0.000 1.169 340 A CA 1.349 52.802 52.037 -0.973 0.000 0.635 340 A CB -0.503 17.839 19.000 -1.096 0.000 0.810 340 A HN 0.456 nan 8.150 nan 0.000 0.445 341 L N -0.948 120.126 121.223 -0.248 0.000 2.156 341 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 341 L C 3.043 179.859 176.870 -0.090 0.000 1.095 341 L CA 0.846 55.602 54.840 -0.140 0.000 0.770 341 L CB -0.371 41.620 42.059 -0.115 0.000 0.914 341 L HN 0.439 nan 8.230 nan 0.000 0.439 342 A N -0.168 122.603 122.820 -0.081 0.000 1.902 342 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 342 A C 1.870 179.449 177.584 -0.008 0.000 1.181 342 A CA 1.961 53.976 52.037 -0.036 0.000 0.623 342 A CB -0.496 18.491 19.000 -0.022 0.000 0.818 342 A HN 0.327 nan 8.150 nan 0.000 0.443 343 D N -0.103 120.302 120.400 0.008 0.000 2.117 343 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 343 D C 1.733 178.047 176.300 0.023 0.000 0.987 343 D CA 1.164 55.193 54.000 0.049 0.000 0.829 343 D CB -0.305 40.573 40.800 0.131 0.000 0.961 343 D HN 0.495 nan 8.370 nan 0.000 0.460 344 I N 0.296 120.862 120.570 -0.006 0.000 2.252 344 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 344 I C 2.311 178.423 176.117 -0.008 0.000 1.102 344 I CA 0.931 62.226 61.300 -0.009 0.000 1.385 344 I CB 0.024 38.007 38.000 -0.029 0.000 1.064 344 I HN -0.134 nan 8.210 nan 0.000 0.414 345 R N 0.374 120.865 120.500 -0.015 0.000 2.189 345 R HA -0.118 4.221 4.340 -0.000 0.000 0.223 345 R C 1.452 177.750 176.300 -0.004 0.000 1.092 345 R CA 0.923 57.016 56.100 -0.012 0.000 0.989 345 R CB -0.124 30.166 30.300 -0.017 0.000 0.876 345 R HN 0.400 nan 8.270 nan 0.000 0.457 346 E N -0.595 119.606 120.200 0.003 0.000 2.465 346 E HA 0.093 4.443 4.350 -0.000 0.000 0.191 346 E C 0.455 177.063 176.600 0.012 0.000 1.053 346 E CA 0.212 56.617 56.400 0.009 0.000 0.869 346 E CB 0.783 30.492 29.700 0.014 0.000 0.977 346 E HN 0.437 nan 8.360 nan 0.000 0.483 347 G N 2.148 110.954 108.800 0.010 0.000 2.198 347 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.260 347 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.260 347 G C 0.651 175.563 174.900 0.020 0.000 1.025 347 G CA 0.595 45.703 45.100 0.012 0.000 0.769 347 G HN 0.270 nan 8.290 nan 0.000 0.507 348 K N -0.094 120.323 120.400 0.029 0.000 2.444 348 K HA 0.484 4.804 4.320 -0.000 0.000 0.193 348 K C 1.601 178.229 176.600 0.046 0.000 1.024 348 K CA 0.433 56.744 56.287 0.040 0.000 1.077 348 K CB 0.420 32.953 32.500 0.053 0.000 0.833 348 K HN 0.628 nan 8.250 nan 0.000 0.517 349 A N 1.245 124.087 122.820 0.038 0.000 2.462 349 A HA 0.443 4.763 4.320 -0.000 0.000 0.243 349 A C 0.673 178.276 177.584 0.032 0.000 1.076 349 A CA 0.062 52.121 52.037 0.038 0.000 0.773 349 A CB 0.351 19.365 19.000 0.024 0.000 1.010 349 A HN 0.312 nan 8.150 nan 0.000 0.493 350 G N 0.328 109.151 108.800 0.037 0.000 2.857 350 G HA2 0.535 4.495 3.960 -0.000 0.000 0.217 350 G HA3 0.535 4.495 3.960 -0.000 0.000 0.217 350 G C -0.918 173.996 174.900 0.024 0.000 1.357 350 G CA -0.458 44.660 45.100 0.031 0.000 1.033 350 G HN 0.633 nan 8.290 nan 0.000 0.571 351 D N -0.587 119.826 120.400 0.022 0.000 2.229 351 D HA 0.376 5.016 4.640 -0.000 0.000 0.249 351 D C 0.167 176.475 176.300 0.014 0.000 1.027 351 D CA -0.290 53.719 54.000 0.015 0.000 0.923 351 D CB 2.045 42.853 40.800 0.013 0.000 1.174 351 D HN 0.023 nan 8.370 nan 0.000 0.443 352 V N 3.625 123.540 119.914 0.002 0.000 2.493 352 V HA 0.063 4.183 4.120 -0.000 0.000 0.292 352 V C -1.924 174.158 176.094 -0.020 0.000 1.016 352 V CA -0.884 61.409 62.300 -0.012 0.000 1.097 352 V CB 0.151 31.959 31.823 -0.025 0.000 0.947 352 V HN 0.387 nan 8.190 nan 0.000 0.479 353 P HA 0.058 nan 4.420 nan 0.000 0.264 353 P C 0.666 177.939 177.300 -0.046 0.000 1.193 353 P CA -0.023 63.069 63.100 -0.013 0.000 0.763 353 P CB 0.461 32.152 31.700 -0.016 0.000 0.810 354 D N 1.814 122.251 120.400 0.061 0.000 2.200 354 D HA -0.240 4.400 4.640 -0.000 0.000 0.192 354 D C 1.479 177.819 176.300 0.068 0.000 1.008 354 D CA 1.648 55.686 54.000 0.064 0.000 0.872 354 D CB -0.362 40.491 40.800 0.088 0.000 0.923 354 D HN 0.657 nan 8.370 nan 0.000 0.447 355 H N -0.261 118.827 119.070 0.030 0.000 2.556 355 H HA 0.064 4.620 4.556 -0.000 0.000 0.268 355 H C 1.715 177.080 175.328 0.062 0.000 0.996 355 H CA 0.313 56.399 56.048 0.063 0.000 1.157 355 H CB -0.365 29.447 29.762 0.083 0.000 1.355 355 H HN 0.215 nan 8.280 nan 0.000 0.597 356 L N 0.338 121.358 121.223 -0.338 0.000 2.766 356 L HA 0.265 4.605 4.340 -0.000 0.000 0.242 356 L C 0.761 177.533 176.870 -0.163 0.000 1.136 356 L CA -0.244 54.436 54.840 -0.266 0.000 0.933 356 L CB 0.309 42.219 42.059 -0.247 0.000 1.241 356 L HN -0.033 nan 8.230 nan 0.000 0.522 357 R N 0.718 121.153 120.500 -0.110 0.000 2.679 357 R HA 0.059 4.399 4.340 -0.000 0.000 0.269 357 R C -0.155 176.109 176.300 -0.060 0.000 1.076 357 R CA -0.484 55.579 56.100 -0.060 0.000 1.160 357 R CB 0.461 30.747 30.300 -0.024 0.000 1.054 357 R HN -0.136 nan 8.270 nan 0.000 0.507 358 D N 0.619 121.012 120.400 -0.011 0.000 2.382 358 D HA -0.035 4.605 4.640 -0.000 0.000 0.259 358 D C 0.783 177.098 176.300 0.025 0.000 1.224 358 D CA 0.219 54.242 54.000 0.039 0.000 0.894 358 D CB 0.846 41.742 40.800 0.160 0.000 1.127 358 D HN 0.506 nan 8.370 nan 0.000 0.487 359 S N 3.391 119.019 115.700 -0.120 0.000 2.489 359 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 359 S C 1.427 175.903 174.600 -0.205 0.000 0.995 359 S CA 0.431 58.525 58.200 -0.177 0.000 0.934 359 S CB -0.243 62.809 63.200 -0.246 0.000 0.771 359 S HN 0.582 nan 8.310 nan 0.000 0.522 360 H N -0.230 118.844 119.070 0.006 0.000 2.547 360 H HA 0.277 4.833 4.556 -0.000 0.000 0.272 360 H C -0.161 174.980 175.328 -0.312 0.000 0.989 360 H CA 0.619 56.587 56.048 -0.133 0.000 1.214 360 H CB -0.063 29.608 29.762 -0.152 0.000 1.389 360 H HN 0.504 nan 8.280 nan 0.000 0.577 370 G N -0.032 108.792 108.800 0.040 0.000 2.231 370 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.206 370 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.206 370 G C -0.150 174.816 174.900 0.109 0.000 0.996 370 G CA 0.046 45.169 45.100 0.037 0.000 0.645 370 G HN 0.324 nan 8.290 nan 0.000 0.498 371 V N 1.288 121.259 119.914 0.095 0.000 2.637 371 V HA 0.519 4.639 4.120 -0.000 0.000 0.296 371 V C 1.625 177.792 176.094 0.120 0.000 1.046 371 V CA 2.239 64.595 62.300 0.095 0.000 1.066 371 V CB 1.009 32.864 31.823 0.053 0.000 0.968 371 V HN 2.201 nan 8.190 nan 0.000 0.483 372 G N 4.463 113.326 108.800 0.105 0.000 2.194 372 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.236 372 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.236 372 G C 0.033 174.991 174.900 0.097 0.000 0.987 372 G CA 0.270 45.404 45.100 0.056 0.000 0.635 372 G HN 1.302 nan 8.290 nan 0.000 0.520 373 Y N 2.910 123.270 120.300 0.099 0.000 2.544 373 Y HA 0.520 5.070 4.550 -0.000 0.000 0.330 373 Y C 0.561 176.547 175.900 0.144 0.000 1.136 373 Y CA 0.206 58.395 58.100 0.150 0.000 1.417 373 Y CB 0.515 39.068 38.460 0.154 0.000 1.229 373 Y HN 0.355 nan 8.280 nan 0.000 0.532 374 Q N 5.950 125.386 119.800 -0.605 0.000 2.307 374 Q HA 0.148 4.488 4.340 -0.000 0.000 0.262 374 Q C -1.650 173.909 176.000 -0.735 0.000 0.961 374 Q CA -0.940 54.608 55.803 -0.426 0.000 0.882 374 Q CB 1.781 30.368 28.738 -0.251 0.000 1.264 374 Q HN 0.744 nan 8.270 nan 0.000 0.446 375 Y N 4.933 125.007 120.300 -0.377 0.000 2.477 375 Y HA 0.220 4.770 4.550 -0.000 0.000 0.349 375 Y C -2.031 173.841 175.900 -0.047 0.000 0.977 375 Y CA -2.423 55.535 58.100 -0.236 0.000 1.214 375 Y CB 1.014 39.375 38.460 -0.166 0.000 1.124 375 Y HN 0.562 nan 8.280 nan 0.000 0.521 376 P HA -0.249 nan 4.420 nan 0.000 0.217 376 P C 1.207 178.372 177.300 -0.227 0.000 1.151 376 P CA 1.944 64.870 63.100 -0.291 0.000 0.849 376 P CB 0.145 31.599 31.700 -0.410 0.000 0.787 377 H N -2.019 116.799 119.070 -0.421 0.000 2.489 377 H HA -0.097 4.459 4.556 -0.000 0.000 0.293 377 H C 1.740 177.083 175.328 0.026 0.000 1.066 377 H CA 1.211 57.117 56.048 -0.236 0.000 1.305 377 H CB -0.870 28.667 29.762 -0.375 0.000 1.386 377 H HN 0.490 nan 8.280 nan 0.000 0.551 378 H N -1.189 117.994 119.070 0.189 0.000 2.546 378 H HA 0.018 4.574 4.556 -0.000 0.000 0.277 378 H C 0.089 175.294 175.328 -0.205 0.000 1.004 378 H CA -0.312 55.746 56.048 0.017 0.000 1.231 378 H CB 0.221 29.942 29.762 -0.069 0.000 1.382 378 H HN 0.067 nan 8.280 nan 0.000 0.580 379 F N 0.162 120.165 119.950 0.088 0.000 2.509 379 F HA 0.153 4.680 4.527 -0.000 0.000 0.334 379 F C 0.459 176.272 175.800 0.021 0.000 1.060 379 F CA -1.351 56.663 58.000 0.024 0.000 0.997 379 F CB 0.813 39.787 39.000 -0.043 0.000 1.271 379 F HN -0.123 nan 8.300 nan 0.000 0.488 380 D N 0.642 121.165 120.400 0.204 0.000 2.424 380 D HA 0.081 4.721 4.640 -0.000 0.000 0.244 380 D C 0.000 176.353 176.300 0.089 0.000 1.134 380 D CA 0.791 54.850 54.000 0.099 0.000 0.881 380 D CB 0.462 41.285 40.800 0.038 0.000 1.191 380 D HN 0.428 nan 8.370 nan 0.000 0.445 381 Q N 2.298 122.148 119.800 0.084 0.000 2.406 381 Q HA -0.320 4.020 4.340 -0.000 0.000 0.236 381 Q C 0.517 176.624 176.000 0.179 0.000 0.799 381 Q CA 1.007 56.883 55.803 0.121 0.000 1.286 381 Q CB -2.341 26.450 28.738 0.090 0.000 1.615 381 Q HN 1.027 nan 8.270 nan 0.000 0.621 382 A N -1.784 121.131 122.820 0.158 0.000 2.745 382 A HA -0.116 4.204 4.320 -0.000 0.000 0.296 382 A C -0.243 177.420 177.584 0.131 0.000 1.500 382 A CA 1.845 53.944 52.037 0.104 0.000 0.766 382 A CB -2.152 16.886 19.000 0.062 0.000 1.030 382 A HN 0.592 nan 8.150 nan 0.000 0.489 383 W N -1.176 120.106 121.300 -0.030 0.000 3.022 383 W HA 0.591 5.251 4.660 -0.000 0.000 0.335 383 W C -1.161 175.244 176.519 -0.189 0.000 1.133 383 W CA -0.326 56.987 57.345 -0.053 0.000 1.219 383 W CB 1.619 31.135 29.460 0.093 0.000 1.409 383 W HN 0.725 nan 8.180 nan 0.000 0.507 384 V N 6.357 125.541 119.914 -1.217 0.000 2.789 384 V HA 0.395 4.515 4.120 -0.000 0.000 0.311 384 V C -0.939 174.067 176.094 -1.813 0.000 1.073 384 V CA -0.882 60.535 62.300 -1.471 0.000 0.921 384 V CB 1.880 32.817 31.823 -1.477 0.000 1.009 384 V HN 0.537 nan 8.190 nan 0.000 0.426 385 N N 5.012 122.842 118.700 -1.449 0.000 2.427 385 N HA 0.287 5.027 4.740 -0.000 0.000 0.269 385 N C -0.659 174.519 175.510 -0.553 0.000 1.235 385 N CA 0.637 53.195 53.050 -0.820 0.000 0.934 385 N CB 0.292 38.596 38.487 -0.304 0.000 1.121 385 N HN 0.846 nan 8.380 nan 0.000 0.480 386 Q N 1.803 121.328 119.800 -0.459 0.000 2.438 386 Q HA 0.146 4.486 4.340 -0.000 0.000 0.272 386 Q C -1.651 174.037 176.000 -0.520 0.000 0.994 386 Q CA -0.724 54.776 55.803 -0.506 0.000 0.887 386 Q CB 1.124 29.471 28.738 -0.652 0.000 1.432 386 Q HN 0.603 nan 8.270 nan 0.000 0.392 387 Q N 2.138 121.726 119.800 -0.353 0.000 2.314 387 Q HA 0.126 4.466 4.340 -0.000 0.000 0.258 387 Q C -0.923 174.885 176.000 -0.320 0.000 0.954 387 Q CA 0.470 56.160 55.803 -0.188 0.000 0.890 387 Q CB 0.541 29.265 28.738 -0.023 0.000 1.210 387 Q HN 0.795 nan 8.270 nan 0.000 0.410 388 Y N 1.998 122.361 120.300 0.105 0.000 2.652 388 Y HA 0.213 4.763 4.550 -0.000 0.000 0.274 388 Y C 0.174 176.105 175.900 0.051 0.000 1.148 388 Y CA -0.315 57.824 58.100 0.066 0.000 1.219 388 Y CB 0.586 39.086 38.460 0.066 0.000 1.337 388 Y HN 0.450 nan 8.280 nan 0.000 0.490 389 L N 3.128 124.476 121.223 0.209 0.000 2.461 389 L HA 0.137 4.476 4.340 -0.000 0.000 0.272 389 L C -2.118 174.812 176.870 0.100 0.000 1.197 389 L CA -1.689 53.237 54.840 0.145 0.000 0.836 389 L CB 0.186 42.322 42.059 0.127 0.000 1.105 389 L HN -0.116 nan 8.230 nan 0.000 0.477 390 P HA -0.012 nan 4.420 nan 0.000 0.269 390 P C -0.131 177.204 177.300 0.058 0.000 1.217 390 P CA -0.240 62.897 63.100 0.062 0.000 0.783 390 P CB 0.498 32.230 31.700 0.055 0.000 0.898 391 D N 1.020 121.449 120.400 0.049 0.000 2.116 391 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 391 D C 1.473 177.794 176.300 0.035 0.000 0.998 391 D CA 1.632 55.656 54.000 0.039 0.000 0.836 391 D CB -0.272 40.548 40.800 0.033 0.000 0.951 391 D HN 0.459 nan 8.370 nan 0.000 0.449 392 K N -0.282 120.139 120.400 0.036 0.000 2.280 392 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 392 K C 1.205 177.828 176.600 0.040 0.000 1.047 392 K CA 0.587 56.895 56.287 0.034 0.000 0.942 392 K CB 0.113 32.634 32.500 0.034 0.000 0.739 392 K HN 0.168 nan 8.250 nan 0.000 0.457 393 L N 0.431 121.684 121.223 0.050 0.000 3.168 393 L HA 0.118 4.458 4.340 -0.000 0.000 0.277 393 L C 1.224 178.118 176.870 0.040 0.000 1.245 393 L CA -0.227 54.646 54.840 0.055 0.000 1.035 393 L CB 0.526 42.644 42.059 0.099 0.000 1.399 393 L HN -0.004 nan 8.230 nan 0.000 0.580 394 K N -1.392 119.029 120.400 0.035 0.000 2.439 394 K HA 0.004 4.324 4.320 -0.000 0.000 0.197 394 K C 0.896 177.504 176.600 0.013 0.000 1.041 394 K CA 1.003 57.310 56.287 0.033 0.000 0.970 394 K CB 0.003 32.523 32.500 0.034 0.000 0.773 394 K HN 0.193 nan 8.250 nan 0.000 0.479 395 N N 0.992 119.690 118.700 -0.004 0.000 2.280 395 N HA 0.098 4.838 4.740 -0.000 0.000 0.192 395 N C -0.250 175.220 175.510 -0.068 0.000 1.109 395 N CA 0.280 53.317 53.050 -0.021 0.000 0.855 395 N CB 0.700 39.179 38.487 -0.013 0.000 0.974 395 N HN 0.301 nan 8.380 nan 0.000 0.482 396 A N 0.910 123.663 122.820 -0.112 0.000 2.511 396 A HA 0.158 4.478 4.320 -0.000 0.000 0.242 396 A C 0.197 177.550 177.584 -0.384 0.000 1.069 396 A CA 0.306 52.160 52.037 -0.304 0.000 0.763 396 A CB 0.336 19.105 19.000 -0.386 0.000 1.001 396 A HN 0.185 nan 8.150 nan 0.000 0.498 397 Q N 1.030 120.555 119.800 -0.458 0.000 2.292 397 Q HA 0.449 4.789 4.340 -0.000 0.000 0.270 397 Q C -1.095 174.705 176.000 -0.333 0.000 1.024 397 Q CA -0.410 55.222 55.803 -0.284 0.000 0.768 397 Q CB 1.537 30.242 28.738 -0.055 0.000 1.250 397 Q HN 0.854 nan 8.270 nan 0.000 0.447 398 Y N 0.201 120.566 120.300 0.109 0.000 2.609 398 Y HA 0.086 4.636 4.550 -0.000 0.000 0.281 398 Y C 0.214 176.161 175.900 0.079 0.000 1.132 398 Y CA -0.176 57.968 58.100 0.075 0.000 1.264 398 Y CB 0.330 38.831 38.460 0.069 0.000 1.325 398 Y HN 0.575 nan 8.280 nan 0.000 0.514 399 Y N 4.520 124.866 120.300 0.076 0.000 2.404 399 Y HA 0.310 4.860 4.550 -0.000 0.000 0.344 399 Y C -0.361 175.365 175.900 -0.290 0.000 0.995 399 Y CA -1.383 56.638 58.100 -0.131 0.000 1.201 399 Y CB 0.121 38.441 38.460 -0.232 0.000 1.151 399 Y HN 0.171 nan 8.280 nan 0.000 0.517 400 Q N 8.350 127.770 119.800 -0.632 0.000 2.381 400 Q HA 0.425 4.765 4.340 -0.000 0.000 0.263 400 Q C -2.900 172.557 176.000 -0.906 0.000 1.030 400 Q CA -2.405 53.009 55.803 -0.649 0.000 0.772 400 Q CB 1.633 30.228 28.738 -0.239 0.000 1.232 400 Q HN 0.438 nan 8.270 nan 0.000 0.476 401 P HA 0.004 nan 4.420 nan 0.000 0.268 401 P C -0.660 176.462 177.300 -0.298 0.000 1.204 401 P CA 0.150 62.761 63.100 -0.816 0.000 0.768 401 P CB 1.045 32.392 31.700 -0.588 0.000 0.842 402 K N 1.569 121.878 120.400 -0.150 0.000 2.168 402 K HA 0.255 4.575 4.320 -0.000 0.000 0.239 402 K C 0.444 177.041 176.600 -0.006 0.000 0.999 402 K CA -0.501 55.755 56.287 -0.051 0.000 0.900 402 K CB 0.783 33.270 32.500 -0.021 0.000 1.111 402 K HN 0.447 nan 8.250 nan 0.000 0.452 403 D N -0.826 119.579 120.400 0.008 0.000 2.599 403 D HA -0.050 4.590 4.640 -0.000 0.000 0.249 403 D C 0.808 177.122 176.300 0.023 0.000 1.313 403 D CA -0.108 53.905 54.000 0.021 0.000 0.815 403 D CB -0.077 40.735 40.800 0.021 0.000 1.077 403 D HN 0.553 nan 8.370 nan 0.000 0.492 404 T N -2.962 111.607 114.554 0.024 0.000 2.962 404 T HA 0.210 4.560 4.350 -0.000 0.000 0.270 404 T C 1.098 175.815 174.700 0.029 0.000 1.088 404 T CA 0.688 62.801 62.100 0.022 0.000 1.127 404 T CB 0.040 68.919 68.868 0.018 0.000 0.883 404 T HN 0.238 nan 8.240 nan 0.000 0.493 405 G N -0.489 108.337 108.800 0.044 0.000 2.574 405 G HA2 0.513 4.473 3.960 -0.000 0.000 0.299 405 G HA3 0.513 4.473 3.960 -0.000 0.000 0.299 405 G C 0.108 175.050 174.900 0.071 0.000 1.298 405 G CA -0.947 44.187 45.100 0.057 0.000 0.952 405 G HN 0.036 nan 8.290 nan 0.000 0.477 406 K N -0.104 120.340 120.400 0.073 0.000 2.211 406 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 406 K C 1.635 178.281 176.600 0.077 0.000 1.050 406 K CA 0.985 57.310 56.287 0.063 0.000 0.945 406 K CB -0.064 32.469 32.500 0.055 0.000 0.732 406 K HN 0.553 nan 8.250 nan 0.000 0.451 407 Y N 1.874 122.181 120.300 0.012 0.000 2.163 407 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 407 Y C 2.297 178.209 175.900 0.020 0.000 1.136 407 Y CA 1.618 59.727 58.100 0.014 0.000 1.147 407 Y CB 0.147 38.614 38.460 0.011 0.000 0.987 407 Y HN 0.054 nan 8.280 nan 0.000 0.509 408 E N -0.533 119.771 120.200 0.172 0.000 2.216 408 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 408 E C 2.048 178.666 176.600 0.029 0.000 0.988 408 E CA 0.564 57.026 56.400 0.105 0.000 0.834 408 E CB 0.024 29.814 29.700 0.150 0.000 0.772 408 E HN 0.623 nan 8.360 nan 0.000 0.479 409 Q N -0.032 119.781 119.800 0.022 0.000 2.077 409 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 409 Q C 2.149 178.133 176.000 -0.026 0.000 0.989 409 Q CA 1.794 57.601 55.803 0.007 0.000 0.853 409 Q CB -0.166 28.579 28.738 0.012 0.000 0.907 409 Q HN 0.295 nan 8.270 nan 0.000 0.418 410 A N 0.467 123.241 122.820 -0.078 0.000 1.930 410 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 410 A C 2.018 179.521 177.584 -0.135 0.000 1.175 410 A CA 1.029 52.993 52.037 -0.122 0.000 0.627 410 A CB -0.586 18.299 19.000 -0.191 0.000 0.815 410 A HN 0.302 nan 8.150 nan 0.000 0.443 411 L N -0.841 120.289 121.223 -0.154 0.000 2.056 411 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 411 L C 2.844 179.700 176.870 -0.023 0.000 1.078 411 L CA 1.051 55.832 54.840 -0.098 0.000 0.749 411 L CB -0.920 41.103 42.059 -0.059 0.000 0.901 411 L HN 0.494 nan 8.230 nan 0.000 0.433 412 G N -0.625 108.168 108.800 -0.013 0.000 2.440 412 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.218 412 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.218 412 G C 1.493 176.374 174.900 -0.031 0.000 1.154 412 G CA 0.443 45.515 45.100 -0.046 0.000 0.767 412 G HN 0.376 nan 8.290 nan 0.000 0.552 413 Q N -0.725 119.080 119.800 0.008 0.000 2.135 413 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 413 Q C 2.587 178.534 176.000 -0.089 0.000 0.981 413 Q CA 1.579 57.387 55.803 0.009 0.000 0.856 413 Q CB -0.133 28.591 28.738 -0.023 0.000 0.902 413 Q HN 0.495 nan 8.270 nan 0.000 0.425 414 Q N -0.346 119.379 119.800 -0.125 0.000 2.123 414 Q HA -0.183 4.157 4.340 -0.000 0.000 0.199 414 Q C 1.560 177.417 176.000 -0.239 0.000 0.966 414 Q CA 1.322 56.998 55.803 -0.212 0.000 0.845 414 Q CB -0.315 28.331 28.738 -0.153 0.000 0.907 414 Q HN 0.491 nan 8.270 nan 0.000 0.439 415 Y N -0.640 119.487 120.300 -0.287 0.000 2.224 415 Y HA -0.256 4.294 4.550 -0.000 0.000 0.289 415 Y C 1.268 176.939 175.900 -0.382 0.000 1.146 415 Y CA 1.904 59.804 58.100 -0.332 0.000 1.182 415 Y CB -0.156 38.083 38.460 -0.367 0.000 0.983 415 Y HN 0.255 nan 8.280 nan 0.000 0.524 416 Y N -1.196 119.037 120.300 -0.112 0.000 2.490 416 Y HA -0.004 4.546 4.550 -0.000 0.000 0.285 416 Y C 2.629 178.313 175.900 -0.360 0.000 1.117 416 Y CA 0.506 58.483 58.100 -0.206 0.000 1.262 416 Y CB -0.145 38.264 38.460 -0.086 0.000 1.043 416 Y HN -0.061 nan 8.280 nan 0.000 0.553 417 R N 0.887 121.168 120.500 -0.365 0.000 2.075 417 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 417 R C 1.844 177.409 176.300 -1.225 0.000 1.126 417 R CA 1.524 57.166 56.100 -0.763 0.000 0.963 417 R CB -0.325 29.462 30.300 -0.855 0.000 0.858 417 R HN 0.343 nan 8.270 nan 0.000 0.435 418 I N 0.807 120.775 120.570 -1.003 0.000 2.252 418 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 418 I C 2.178 178.041 176.117 -0.424 0.000 1.102 418 I CA 1.249 62.031 61.300 -0.863 0.000 1.385 418 I CB -0.133 37.513 38.000 -0.590 0.000 1.064 418 I HN 0.111 nan 8.210 nan 0.000 0.414 419 K N 0.667 120.857 120.400 -0.351 0.000 2.097 419 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 419 K C 1.957 178.500 176.600 -0.094 0.000 1.049 419 K CA 1.421 57.603 56.287 -0.174 0.000 0.933 419 K CB -0.205 32.206 32.500 -0.149 0.000 0.717 419 K HN 0.410 nan 8.250 nan 0.000 0.442 420 E N -0.337 119.771 120.200 -0.154 0.000 2.110 420 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 420 E C 1.798 178.432 176.600 0.056 0.000 0.988 420 E CA 0.823 57.178 56.400 -0.076 0.000 0.804 420 E CB -0.009 29.615 29.700 -0.127 0.000 0.745 420 E HN 0.371 nan 8.360 nan 0.000 0.458 421 W N 1.203 122.402 121.300 -0.169 0.000 2.402 421 W HA -0.044 4.616 4.660 -0.000 0.000 0.286 421 W C 1.622 178.159 176.519 0.031 0.000 1.221 421 W CA 0.647 57.892 57.345 -0.167 0.000 1.257 421 W CB -0.315 28.799 29.460 -0.576 0.000 1.120 421 W HN 0.001 nan 8.180 nan 0.000 0.551 422 K N -0.212 120.351 120.400 0.271 0.000 2.459 422 K HA -0.002 4.318 4.320 -0.000 0.000 0.193 422 K C 0.525 177.211 176.600 0.143 0.000 1.030 422 K CA 0.495 56.938 56.287 0.260 0.000 1.026 422 K CB 0.169 32.808 32.500 0.233 0.000 0.809 422 K HN 0.138 nan 8.250 nan 0.000 0.504 423 E N 0.000 120.267 120.200 0.112 0.000 2.725 423 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 423 E CA 0.000 56.443 56.400 0.071 0.000 0.976 423 E CB 0.000 29.724 29.700 0.041 0.000 0.812 423 E HN 0.000 nan 8.360 nan 0.000 0.440