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_C DATA FIRST_RESID 234 DATA SEQUENCE DXXGDAHYDV ISAFQKSIRG SDVDAALHYL ARLVEAGDLA SICRRLMVIG DATA SEQUENCE YEDIGLGNPA AAARTVNAVL AAEKLGLPEA RIPLADVVVD LCLSPKSNSA DATA SEQUENCE YMALDAALAD IREGKAGDVP DHLRDSHYKX XXXXNRGVGY QYPHHFDQAW DATA SEQUENCE VNQQYLPDKL KNAQYYQPKD TGKYEQALGQ QYYRIKEWKE 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 234 D HA 0.000 nan 4.640 nan 0.000 0.175 234 D C 0.000 176.322 176.300 0.037 0.000 2.045 234 D CA 0.000 54.005 54.000 0.008 0.000 0.868 234 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 238 D N 1.543 121.933 120.400 -0.016 0.000 2.339 238 D HA 0.512 5.152 4.640 -0.000 0.000 0.245 238 D C 0.729 176.964 176.300 -0.108 0.000 1.115 238 D CA 0.407 54.380 54.000 -0.045 0.000 0.917 238 D CB 1.876 42.668 40.800 -0.013 0.000 1.192 238 D HN 0.342 nan 8.370 nan 0.000 0.428 239 A N 1.488 124.178 122.820 -0.218 0.000 2.425 239 A HA -0.038 4.282 4.320 -0.000 0.000 0.242 239 A C 1.320 178.686 177.584 -0.364 0.000 1.077 239 A CA -0.139 51.644 52.037 -0.424 0.000 0.781 239 A CB 0.272 18.699 19.000 -0.956 0.000 1.020 239 A HN 0.814 nan 8.150 nan 0.000 0.494 240 H N 1.202 120.048 119.070 -0.373 0.000 2.387 240 H HA -0.226 4.330 4.556 -0.000 0.000 0.299 240 H C 1.466 176.718 175.328 -0.127 0.000 1.090 240 H CA 2.795 58.731 56.048 -0.188 0.000 1.332 240 H CB -0.003 29.702 29.762 -0.095 0.000 1.386 240 H HN 0.950 nan 8.280 nan 0.000 0.516 241 Y N -0.595 119.674 120.300 -0.051 0.000 2.439 241 Y HA 0.033 4.583 4.550 -0.000 0.000 0.292 241 Y C 1.640 177.477 175.900 -0.105 0.000 1.130 241 Y CA 0.431 58.472 58.100 -0.098 0.000 1.254 241 Y CB -0.201 38.253 38.460 -0.009 0.000 1.000 241 Y HN 0.012 nan 8.280 nan 0.000 0.554 242 D N 0.681 121.035 120.400 -0.076 0.000 2.194 242 D HA -0.077 4.563 4.640 -0.000 0.000 0.204 242 D C 2.272 178.495 176.300 -0.129 0.000 0.964 242 D CA 1.041 55.017 54.000 -0.041 0.000 0.846 242 D CB 0.012 40.775 40.800 -0.062 0.000 0.962 242 D HN 0.364 nan 8.370 nan 0.000 0.490 243 V N 1.461 121.277 119.914 -0.164 0.000 2.379 243 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 243 V C 2.471 178.452 176.094 -0.187 0.000 1.044 243 V CA 0.773 62.971 62.300 -0.169 0.000 1.036 243 V CB -0.086 31.680 31.823 -0.095 0.000 0.664 243 V HN 0.168 nan 8.190 nan 0.000 0.453 244 I N 0.376 120.822 120.570 -0.206 0.000 2.208 244 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 244 I C 2.723 178.831 176.117 -0.015 0.000 1.097 244 I CA 2.095 63.331 61.300 -0.106 0.000 1.363 244 I CB -1.077 36.800 38.000 -0.204 0.000 1.051 244 I HN 0.413 nan 8.210 nan 0.000 0.413 245 S N 0.602 116.267 115.700 -0.059 0.000 2.356 245 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 245 S C 2.230 176.755 174.600 -0.125 0.000 1.032 245 S CA 1.518 59.683 58.200 -0.059 0.000 1.005 245 S CB -0.145 63.038 63.200 -0.027 0.000 0.867 245 S HN 0.467 nan 8.310 nan 0.000 0.449 246 A N 0.532 123.194 122.820 -0.263 0.000 1.972 246 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 246 A C 1.944 179.297 177.584 -0.385 0.000 1.169 246 A CA 1.474 53.215 52.037 -0.495 0.000 0.635 246 A CB -1.004 17.343 19.000 -1.088 0.000 0.810 246 A HN 0.657 nan 8.150 nan 0.000 0.446 247 F N 0.780 120.499 119.950 -0.383 0.000 2.069 247 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 247 F C 2.457 178.225 175.800 -0.054 0.000 1.113 247 F CA 2.262 60.206 58.000 -0.094 0.000 1.214 247 F CB -0.788 38.180 39.000 -0.052 0.000 0.978 247 F HN 0.414 nan 8.300 nan 0.000 0.474 248 Q N 0.344 120.031 119.800 -0.188 0.000 2.084 248 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 248 Q C 2.152 178.042 176.000 -0.183 0.000 0.978 248 Q CA 2.152 57.800 55.803 -0.259 0.000 0.844 248 Q CB -0.182 28.471 28.738 -0.143 0.000 0.898 248 Q HN 0.443 nan 8.270 nan 0.000 0.426 249 K N -0.280 120.049 120.400 -0.119 0.000 2.097 249 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 249 K C 2.288 178.858 176.600 -0.050 0.000 1.050 249 K CA 1.358 57.600 56.287 -0.076 0.000 0.938 249 K CB 0.034 32.498 32.500 -0.060 0.000 0.718 249 K HN 0.102 nan 8.250 nan 0.000 0.442 250 S N 1.247 116.931 115.700 -0.027 0.000 2.356 250 S HA -0.093 4.377 4.470 -0.000 0.000 0.223 250 S C 1.971 176.558 174.600 -0.022 0.000 1.032 250 S CA 1.094 59.319 58.200 0.041 0.000 1.005 250 S CB -0.215 63.102 63.200 0.194 0.000 0.867 250 S HN 0.198 nan 8.310 nan 0.000 0.449 251 I N 1.192 121.691 120.570 -0.119 0.000 2.163 251 I HA -0.163 4.007 4.170 -0.000 0.000 0.240 251 I C 2.727 178.780 176.117 -0.108 0.000 1.081 251 I CA 1.124 62.335 61.300 -0.149 0.000 1.353 251 I CB -0.401 37.423 38.000 -0.294 0.000 1.054 251 I HN 0.211 nan 8.210 nan 0.000 0.407 252 R N 1.348 121.779 120.500 -0.115 0.000 2.117 252 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 252 R C 1.943 178.217 176.300 -0.043 0.000 1.143 252 R CA 1.825 57.879 56.100 -0.076 0.000 0.968 252 R CB -0.441 29.815 30.300 -0.074 0.000 0.863 252 R HN 0.444 nan 8.270 nan 0.000 0.444 253 G N -1.395 107.385 108.800 -0.033 0.000 3.088 253 G HA2 0.018 3.978 3.960 -0.000 0.000 0.212 253 G HA3 0.018 3.978 3.960 -0.000 0.000 0.212 253 G C 0.146 175.042 174.900 -0.005 0.000 1.173 253 G CA 0.378 45.471 45.100 -0.012 0.000 0.779 253 G HN 0.296 nan 8.290 nan 0.000 0.540 254 S N -0.281 115.410 115.700 -0.014 0.000 3.586 254 S HA -0.174 4.296 4.470 -0.000 0.000 0.309 254 S C -0.043 174.559 174.600 0.004 0.000 1.195 254 S CA 0.837 59.031 58.200 -0.009 0.000 0.895 254 S CB -1.118 62.078 63.200 -0.008 0.000 0.983 254 S HN 0.586 nan 8.310 nan 0.000 0.563 255 D N 1.142 121.551 120.400 0.016 0.000 2.467 255 D HA 0.456 5.096 4.640 -0.000 0.000 0.220 255 D C 1.155 177.481 176.300 0.044 0.000 1.103 255 D CA -0.308 53.712 54.000 0.033 0.000 0.886 255 D CB 1.037 41.868 40.800 0.052 0.000 1.025 255 D HN 0.077 nan 8.370 nan 0.000 0.514 256 V N 3.544 123.477 119.914 0.031 0.000 2.287 256 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 256 V C 1.849 177.976 176.094 0.056 0.000 1.053 256 V CA 1.651 63.974 62.300 0.038 0.000 1.027 256 V CB -0.208 31.629 31.823 0.024 0.000 0.646 256 V HN 0.538 nan 8.190 nan 0.000 0.447 257 D N 0.315 120.740 120.400 0.041 0.000 2.144 257 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 257 D C 2.214 178.543 176.300 0.049 0.000 0.978 257 D CA 1.616 55.636 54.000 0.033 0.000 0.833 257 D CB -0.132 40.672 40.800 0.007 0.000 0.961 257 D HN 0.481 nan 8.370 nan 0.000 0.470 258 A N 1.311 124.172 122.820 0.068 0.000 1.897 258 A HA 0.046 4.366 4.320 -0.000 0.000 0.215 258 A C 2.344 180.070 177.584 0.235 0.000 1.181 258 A CA 1.761 53.862 52.037 0.107 0.000 0.620 258 A CB -0.506 18.599 19.000 0.176 0.000 0.821 258 A HN 0.225 nan 8.150 nan 0.000 0.443 259 A N -0.295 122.670 122.820 0.242 0.000 1.930 259 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 259 A C 2.124 179.907 177.584 0.332 0.000 1.175 259 A CA 1.381 53.617 52.037 0.332 0.000 0.627 259 A CB -0.512 18.589 19.000 0.168 0.000 0.815 259 A HN 0.461 nan 8.150 nan 0.000 0.443 260 L N -1.529 119.804 121.223 0.183 0.000 2.156 260 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 260 L C 2.592 179.494 176.870 0.054 0.000 1.095 260 L CA 1.531 56.441 54.840 0.116 0.000 0.770 260 L CB -0.606 41.497 42.059 0.074 0.000 0.914 260 L HN 0.691 nan 8.230 nan 0.000 0.439 261 H N -0.379 118.647 119.070 -0.072 0.000 2.321 261 H HA -0.229 4.327 4.556 -0.000 0.000 0.300 261 H C 2.014 177.205 175.328 -0.228 0.000 1.087 261 H CA 2.065 57.986 56.048 -0.210 0.000 1.319 261 H CB -0.217 29.316 29.762 -0.381 0.000 1.379 261 H HN 0.209 nan 8.280 nan 0.000 0.501 262 Y N -0.505 119.709 120.300 -0.144 0.000 2.314 262 Y HA -0.065 4.485 4.550 -0.000 0.000 0.293 262 Y C 2.436 178.141 175.900 -0.324 0.000 1.129 262 Y CA 0.877 58.847 58.100 -0.216 0.000 1.201 262 Y CB -0.593 37.910 38.460 0.071 0.000 0.999 262 Y HN 0.289 nan 8.280 nan 0.000 0.541 263 L N 0.469 121.606 121.223 -0.144 0.000 2.017 263 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 263 L C 2.354 179.081 176.870 -0.239 0.000 1.073 263 L CA 2.028 56.650 54.840 -0.364 0.000 0.745 263 L CB -1.193 40.799 42.059 -0.112 0.000 0.894 263 L HN 0.120 nan 8.230 nan 0.000 0.432 264 A N -0.320 122.398 122.820 -0.170 0.000 1.908 264 A HA -0.251 4.068 4.320 -0.000 0.000 0.218 264 A C 2.439 179.925 177.584 -0.162 0.000 1.181 264 A CA 2.008 53.959 52.037 -0.143 0.000 0.627 264 A CB -0.590 18.341 19.000 -0.116 0.000 0.818 264 A HN 0.538 nan 8.150 nan 0.000 0.445 265 R N -0.749 119.613 120.500 -0.230 0.000 2.096 265 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 265 R C 2.050 178.279 176.300 -0.118 0.000 1.127 265 R CA 1.381 57.376 56.100 -0.175 0.000 0.968 265 R CB -0.441 29.738 30.300 -0.203 0.000 0.861 265 R HN 0.522 nan 8.270 nan 0.000 0.440 266 L N -0.106 121.022 121.223 -0.159 0.000 2.056 266 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 266 L C 2.344 179.156 176.870 -0.097 0.000 1.078 266 L CA 0.817 55.578 54.840 -0.131 0.000 0.749 266 L CB -0.377 41.522 42.059 -0.267 0.000 0.901 266 L HN 0.023 nan 8.230 nan 0.000 0.433 267 V N -0.335 119.508 119.914 -0.119 0.000 2.287 267 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 267 V C 2.576 178.635 176.094 -0.059 0.000 1.053 267 V CA 1.644 63.895 62.300 -0.081 0.000 1.027 267 V CB -0.439 31.338 31.823 -0.078 0.000 0.646 267 V HN 0.424 nan 8.190 nan 0.000 0.447 268 E N 0.195 120.358 120.200 -0.062 0.000 2.118 268 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 268 E C 2.307 178.884 176.600 -0.039 0.000 0.992 268 E CA 1.589 57.961 56.400 -0.047 0.000 0.804 268 E CB -0.462 29.209 29.700 -0.048 0.000 0.741 268 E HN 0.595 nan 8.360 nan 0.000 0.458 269 A N -0.333 122.465 122.820 -0.036 0.000 1.968 269 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 269 A C 1.930 179.489 177.584 -0.041 0.000 1.169 269 A CA 1.860 53.880 52.037 -0.029 0.000 0.638 269 A CB -0.259 18.741 19.000 0.001 0.000 0.812 269 A HN 0.349 nan 8.150 nan 0.000 0.446 270 G N -1.022 107.755 108.800 -0.039 0.000 2.176 270 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 270 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 270 G C 0.031 174.907 174.900 -0.040 0.000 0.986 270 G CA 0.395 45.472 45.100 -0.039 0.000 0.643 270 G HN 0.535 nan 8.290 nan 0.000 0.522 271 D N 0.875 121.248 120.400 -0.045 0.000 2.508 271 D HA 0.376 5.016 4.640 -0.000 0.000 0.224 271 D C 1.677 177.972 176.300 -0.007 0.000 1.171 271 D CA -0.463 53.512 54.000 -0.042 0.000 1.006 271 D CB 0.329 41.070 40.800 -0.098 0.000 1.073 271 D HN 0.144 nan 8.370 nan 0.000 0.513 272 L N 3.856 125.072 121.223 -0.012 0.000 2.046 272 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 272 L C 2.101 178.978 176.870 0.012 0.000 1.077 272 L CA 1.968 56.806 54.840 -0.004 0.000 0.747 272 L CB -0.564 41.490 42.059 -0.007 0.000 0.896 272 L HN 0.359 nan 8.230 nan 0.000 0.432 273 A N -1.611 121.216 122.820 0.011 0.000 1.940 273 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 273 A C 2.416 180.024 177.584 0.041 0.000 1.176 273 A CA 2.121 54.171 52.037 0.022 0.000 0.631 273 A CB -0.883 18.125 19.000 0.013 0.000 0.814 273 A HN 0.529 nan 8.150 nan 0.000 0.446 274 S N -0.396 115.336 115.700 0.053 0.000 2.371 274 S HA -0.046 4.424 4.470 -0.000 0.000 0.224 274 S C 1.794 176.452 174.600 0.096 0.000 1.029 274 S CA 1.228 59.486 58.200 0.097 0.000 0.978 274 S CB -0.456 62.848 63.200 0.173 0.000 0.833 274 S HN 0.555 nan 8.310 nan 0.000 0.466 275 I N 1.094 121.703 120.570 0.064 0.000 2.163 275 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 275 I C 2.372 178.549 176.117 0.100 0.000 1.085 275 I CA 0.903 62.227 61.300 0.041 0.000 1.347 275 I CB -0.588 37.389 38.000 -0.038 0.000 1.044 275 I HN 0.352 nan 8.210 nan 0.000 0.408 276 C N 0.415 119.757 119.300 0.071 0.000 2.429 276 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 276 C C 2.960 177.999 174.990 0.081 0.000 1.262 276 C CA 0.751 59.812 59.018 0.072 0.000 1.733 276 C CB -1.197 26.572 27.740 0.048 0.000 2.010 276 C HN 0.407 nan 8.230 nan 0.000 0.483 277 R N 0.319 120.865 120.500 0.076 0.000 2.073 277 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 277 R C 2.446 178.795 176.300 0.082 0.000 1.134 277 R CA 1.422 57.564 56.100 0.071 0.000 0.952 277 R CB -0.382 29.955 30.300 0.062 0.000 0.850 277 R HN 0.300 nan 8.270 nan 0.000 0.433 278 R N 1.042 121.607 120.500 0.109 0.000 2.096 278 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 278 R C 1.975 178.341 176.300 0.111 0.000 1.127 278 R CA 1.215 57.388 56.100 0.122 0.000 0.968 278 R CB -0.862 29.555 30.300 0.194 0.000 0.861 278 R HN 0.112 nan 8.270 nan 0.000 0.440 279 L N 0.089 121.409 121.223 0.161 0.000 2.046 279 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 279 L C 2.117 179.005 176.870 0.029 0.000 1.077 279 L CA 1.852 56.752 54.840 0.099 0.000 0.747 279 L CB -0.516 41.632 42.059 0.148 0.000 0.896 279 L HN 0.289 nan 8.230 nan 0.000 0.432 280 M N -2.374 117.266 119.600 0.067 0.000 2.175 280 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 280 M C 2.110 178.504 176.300 0.156 0.000 1.063 280 M CA 1.188 56.557 55.300 0.115 0.000 1.119 280 M CB -0.344 32.352 32.600 0.161 0.000 1.377 280 M HN 0.076 nan 8.290 nan 0.000 0.415 281 V N 0.856 120.817 119.914 0.079 0.000 2.295 281 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 281 V C 2.190 178.266 176.094 -0.030 0.000 1.049 281 V CA 1.878 64.194 62.300 0.027 0.000 1.024 281 V CB -0.546 31.267 31.823 -0.016 0.000 0.648 281 V HN 0.410 nan 8.190 nan 0.000 0.447 282 I N 0.668 121.195 120.570 -0.072 0.000 2.127 282 I HA -0.189 3.981 4.170 -0.000 0.000 0.241 282 I C 2.644 178.682 176.117 -0.132 0.000 1.075 282 I CA 1.878 63.096 61.300 -0.137 0.000 1.334 282 I CB -1.035 36.836 38.000 -0.214 0.000 1.040 282 I HN 0.399 nan 8.210 nan 0.000 0.405 283 G N -0.207 108.506 108.800 -0.145 0.000 2.440 283 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 283 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 283 G C 1.451 176.201 174.900 -0.250 0.000 1.154 283 G CA 0.844 45.805 45.100 -0.232 0.000 0.767 283 G HN 0.315 nan 8.290 nan 0.000 0.552 284 Y N 0.015 120.265 120.300 -0.084 0.000 2.420 284 Y HA 0.178 4.728 4.550 -0.000 0.000 0.292 284 Y C 2.602 178.442 175.900 -0.101 0.000 1.119 284 Y CA 0.915 58.969 58.100 -0.076 0.000 1.229 284 Y CB 0.121 38.542 38.460 -0.065 0.000 1.026 284 Y HN 0.318 nan 8.280 nan 0.000 0.554 285 E N -0.008 120.173 120.200 -0.033 0.000 2.042 285 E HA -0.142 4.208 4.350 -0.000 0.000 0.189 285 E C 0.984 177.514 176.600 -0.116 0.000 0.974 285 E CA 1.331 57.604 56.400 -0.213 0.000 0.806 285 E CB 0.157 29.609 29.700 -0.413 0.000 0.769 285 E HN 0.342 nan 8.360 nan 0.000 0.451 286 D N -0.497 119.843 120.400 -0.100 0.000 2.338 286 D HA 0.041 4.681 4.640 -0.000 0.000 0.208 286 D C 1.684 177.957 176.300 -0.044 0.000 0.997 286 D CA 0.306 54.266 54.000 -0.065 0.000 0.880 286 D CB 0.506 41.252 40.800 -0.090 0.000 0.980 286 D HN 0.187 nan 8.370 nan 0.000 0.509 287 I N 0.380 120.911 120.570 -0.064 0.000 2.726 287 I HA 0.145 4.315 4.170 -0.000 0.000 0.243 287 I C 1.950 178.045 176.117 -0.036 0.000 1.082 287 I CA 0.984 62.246 61.300 -0.063 0.000 1.447 287 I CB -0.593 37.343 38.000 -0.106 0.000 1.250 287 I HN 0.095 nan 8.210 nan 0.000 0.453 288 G N 1.086 109.859 108.800 -0.045 0.000 2.634 288 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.318 288 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.318 288 G C 0.995 175.904 174.900 0.015 0.000 1.207 288 G CA 0.697 45.812 45.100 0.025 0.000 0.987 288 G HN 0.328 nan 8.290 nan 0.000 0.547 289 L N 2.513 123.775 121.223 0.065 0.000 2.552 289 L HA 0.204 4.544 4.340 -0.000 0.000 0.227 289 L C 3.097 180.025 176.870 0.097 0.000 1.146 289 L CA 0.974 55.873 54.840 0.098 0.000 0.858 289 L CB -0.705 41.453 42.059 0.165 0.000 0.969 289 L HN 0.664 nan 8.230 nan 0.000 0.451 290 G N 0.201 109.032 108.800 0.052 0.000 2.442 290 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 290 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 290 G C 0.759 175.662 174.900 0.006 0.000 1.141 290 G CA 0.648 45.771 45.100 0.037 0.000 0.763 290 G HN 0.369 nan 8.290 nan 0.000 0.554 291 N N -0.912 117.756 118.700 -0.054 0.000 2.824 291 N HA 0.222 4.962 4.740 -0.000 0.000 0.224 291 N C -2.343 173.056 175.510 -0.184 0.000 1.418 291 N CA -1.170 51.813 53.050 -0.113 0.000 0.743 291 N CB 1.417 39.852 38.487 -0.086 0.000 1.395 291 N HN -0.181 nan 8.380 nan 0.000 0.548 292 P HA -0.075 nan 4.420 nan 0.000 0.216 292 P C 1.132 178.297 177.300 -0.224 0.000 1.150 292 P CA 1.308 64.248 63.100 -0.265 0.000 0.837 292 P CB 0.386 31.827 31.700 -0.432 0.000 0.786 293 A N 0.086 122.767 122.820 -0.231 0.000 1.877 293 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 293 A C 2.347 179.849 177.584 -0.136 0.000 1.186 293 A CA 2.172 54.118 52.037 -0.153 0.000 0.620 293 A CB -1.605 17.320 19.000 -0.125 0.000 0.822 293 A HN 0.202 nan 8.150 nan 0.000 0.443 294 A N -0.306 122.428 122.820 -0.144 0.000 1.930 294 A HA 0.201 4.521 4.320 -0.000 0.000 0.217 294 A C 2.461 179.924 177.584 -0.201 0.000 1.175 294 A CA 1.950 53.904 52.037 -0.139 0.000 0.627 294 A CB -0.882 18.047 19.000 -0.118 0.000 0.815 294 A HN 1.017 nan 8.150 nan 0.000 0.443 295 A N -0.144 122.506 122.820 -0.283 0.000 1.898 295 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 295 A C 2.470 179.718 177.584 -0.561 0.000 1.181 295 A CA 1.856 53.577 52.037 -0.527 0.000 0.620 295 A CB -0.914 17.700 19.000 -0.643 0.000 0.819 295 A HN 1.006 nan 8.150 nan 0.000 0.442 296 A N -0.270 122.381 122.820 -0.282 0.000 1.930 296 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 296 A C 2.176 179.717 177.584 -0.072 0.000 1.175 296 A CA 1.311 53.292 52.037 -0.093 0.000 0.627 296 A CB -0.439 18.545 19.000 -0.027 0.000 0.815 296 A HN 0.513 nan 8.150 nan 0.000 0.443 297 R N -0.353 120.088 120.500 -0.098 0.000 2.237 297 R HA -0.084 4.256 4.340 -0.000 0.000 0.219 297 R C 2.247 178.514 176.300 -0.055 0.000 1.080 297 R CA 1.510 57.572 56.100 -0.063 0.000 0.995 297 R CB -0.502 29.761 30.300 -0.062 0.000 0.875 297 R HN 0.804 nan 8.270 nan 0.000 0.462 298 T N -2.105 112.396 114.554 -0.088 0.000 2.904 298 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 298 T C 1.986 176.683 174.700 -0.004 0.000 1.059 298 T CA 0.942 63.008 62.100 -0.057 0.000 1.137 298 T CB -0.288 68.520 68.868 -0.100 0.000 0.879 298 T HN -0.053 nan 8.240 nan 0.000 0.467 299 V N 2.702 122.626 119.914 0.017 0.000 2.358 299 V HA -0.148 3.971 4.120 -0.000 0.000 0.246 299 V C 2.573 178.685 176.094 0.030 0.000 1.047 299 V CA 2.015 64.347 62.300 0.053 0.000 1.035 299 V CB -1.112 30.767 31.823 0.094 0.000 0.658 299 V HN 0.451 nan 8.190 nan 0.000 0.452 300 N N 1.155 119.864 118.700 0.015 0.000 2.043 300 N HA -0.170 4.570 4.740 -0.000 0.000 0.193 300 N C 1.888 177.404 175.510 0.009 0.000 1.037 300 N CA 1.801 54.856 53.050 0.010 0.000 0.851 300 N CB -0.629 37.859 38.487 0.001 0.000 1.027 300 N HN 0.471 nan 8.380 nan 0.000 0.422 301 A N 0.334 123.158 122.820 0.006 0.000 1.940 301 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 301 A C 2.363 179.957 177.584 0.017 0.000 1.176 301 A CA 1.335 53.378 52.037 0.009 0.000 0.631 301 A CB -0.856 18.148 19.000 0.007 0.000 0.814 301 A HN 0.140 nan 8.150 nan 0.000 0.446 302 V N -0.013 119.915 119.914 0.023 0.000 2.358 302 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 302 V C 2.524 178.632 176.094 0.022 0.000 1.047 302 V CA 1.840 64.157 62.300 0.028 0.000 1.035 302 V CB -0.637 31.209 31.823 0.039 0.000 0.658 302 V HN 0.577 nan 8.190 nan 0.000 0.452 303 L N -0.068 121.167 121.223 0.020 0.000 2.093 303 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 303 L C 2.703 179.580 176.870 0.012 0.000 1.085 303 L CA 1.375 56.225 54.840 0.016 0.000 0.755 303 L CB -0.770 41.298 42.059 0.016 0.000 0.904 303 L HN 0.359 nan 8.230 nan 0.000 0.435 304 A N 0.207 123.034 122.820 0.011 0.000 1.902 304 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 304 A C 2.561 180.150 177.584 0.008 0.000 1.181 304 A CA 1.707 53.749 52.037 0.008 0.000 0.623 304 A CB -0.681 18.323 19.000 0.007 0.000 0.818 304 A HN 0.383 nan 8.150 nan 0.000 0.443 305 A N -0.096 122.730 122.820 0.010 0.000 1.877 305 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 305 A C 1.900 179.489 177.584 0.007 0.000 1.186 305 A CA 1.772 53.815 52.037 0.009 0.000 0.620 305 A CB -0.615 18.393 19.000 0.013 0.000 0.822 305 A HN 0.636 nan 8.150 nan 0.000 0.443 306 E N -0.230 119.976 120.200 0.009 0.000 2.085 306 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 306 E C 2.053 178.656 176.600 0.005 0.000 0.994 306 E CA 1.558 57.963 56.400 0.007 0.000 0.801 306 E CB -0.151 29.555 29.700 0.010 0.000 0.743 306 E HN 0.603 nan 8.360 nan 0.000 0.453 307 K N 0.186 120.589 120.400 0.005 0.000 2.155 307 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 307 K C 2.037 178.638 176.600 0.002 0.000 1.052 307 K CA 0.755 57.044 56.287 0.004 0.000 0.948 307 K CB 0.110 32.612 32.500 0.004 0.000 0.728 307 K HN 0.100 nan 8.250 nan 0.000 0.448 308 L N -0.290 120.934 121.223 0.002 0.000 2.168 308 L HA 0.120 4.460 4.340 -0.000 0.000 0.203 308 L C 1.019 177.888 176.870 -0.002 0.000 1.078 308 L CA 0.323 55.163 54.840 0.000 0.000 0.780 308 L CB -0.526 41.534 42.059 0.001 0.000 0.939 308 L HN 0.334 nan 8.230 nan 0.000 0.451 309 G N 0.568 109.367 108.800 -0.002 0.000 2.880 309 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.617 309 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.617 309 G C -0.542 174.354 174.900 -0.006 0.000 1.493 309 G CA -0.730 44.367 45.100 -0.004 0.000 0.916 309 G HN 0.077 nan 8.290 nan 0.000 0.553 310 L N 1.771 122.988 121.223 -0.010 0.000 2.439 310 L HA 0.293 4.633 4.340 -0.000 0.000 0.269 310 L C 0.167 177.030 176.870 -0.011 0.000 1.179 310 L CA -1.008 53.824 54.840 -0.012 0.000 0.828 310 L CB 0.764 42.813 42.059 -0.017 0.000 1.106 310 L HN 0.664 nan 8.230 nan 0.000 0.467 311 P HA -0.035 nan 4.420 nan 0.000 0.224 311 P C 0.863 178.157 177.300 -0.010 0.000 1.157 311 P CA 0.817 63.910 63.100 -0.012 0.000 0.799 311 P CB 0.354 32.047 31.700 -0.012 0.000 0.809 312 E N 0.431 120.627 120.200 -0.007 0.000 2.204 312 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 312 E C 2.105 178.703 176.600 -0.003 0.000 0.989 312 E CA 0.829 57.226 56.400 -0.005 0.000 0.824 312 E CB -0.350 29.348 29.700 -0.003 0.000 0.756 312 E HN 0.231 nan 8.360 nan 0.000 0.477 313 A N 2.229 125.047 122.820 -0.004 0.000 2.032 313 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 313 A C 2.107 179.691 177.584 -0.001 0.000 1.165 313 A CA 1.700 53.736 52.037 -0.001 0.000 0.645 313 A CB -0.715 18.283 19.000 -0.002 0.000 0.807 313 A HN 0.276 nan 8.150 nan 0.000 0.453 314 R N -0.055 120.441 120.500 -0.006 0.000 2.193 314 R HA -0.068 4.272 4.340 -0.000 0.000 0.229 314 R C 1.592 177.893 176.300 0.002 0.000 1.110 314 R CA 1.731 57.827 56.100 -0.007 0.000 0.988 314 R CB -0.654 29.637 30.300 -0.015 0.000 0.871 314 R HN 0.514 nan 8.270 nan 0.000 0.458 315 I N 1.996 122.567 120.570 0.003 0.000 2.162 315 I HA -0.096 4.074 4.170 -0.000 0.000 0.238 315 I C -0.504 175.618 176.117 0.009 0.000 1.076 315 I CA 0.474 61.777 61.300 0.005 0.000 1.353 315 I CB -1.183 36.818 38.000 0.002 0.000 1.063 315 I HN 0.116 nan 8.210 nan 0.000 0.408 316 P HA -0.166 nan 4.420 nan 0.000 0.216 316 P C 1.949 179.260 177.300 0.019 0.000 1.150 316 P CA 1.641 64.748 63.100 0.011 0.000 0.837 316 P CB -0.096 31.610 31.700 0.009 0.000 0.786 317 L N -0.690 120.549 121.223 0.026 0.000 2.046 317 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 317 L C 2.775 179.681 176.870 0.060 0.000 1.077 317 L CA 1.551 56.419 54.840 0.048 0.000 0.747 317 L CB -1.309 40.778 42.059 0.046 0.000 0.896 317 L HN -0.052 nan 8.230 nan 0.000 0.432 318 A N 0.137 122.982 122.820 0.042 0.000 1.883 318 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 318 A C 1.922 179.527 177.584 0.035 0.000 1.186 318 A CA 2.086 54.149 52.037 0.044 0.000 0.624 318 A CB -0.581 18.435 19.000 0.027 0.000 0.822 318 A HN 0.346 nan 8.150 nan 0.000 0.444 319 D N -0.259 120.155 120.400 0.022 0.000 2.104 319 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 319 D C 2.202 178.507 176.300 0.007 0.000 0.994 319 D CA 2.121 56.127 54.000 0.011 0.000 0.830 319 D CB -0.553 40.250 40.800 0.005 0.000 0.959 319 D HN 0.473 nan 8.370 nan 0.000 0.452 320 V N -1.472 118.448 119.914 0.010 0.000 2.591 320 V HA -0.095 4.025 4.120 -0.000 0.000 0.249 320 V C 2.368 178.460 176.094 -0.003 0.000 1.053 320 V CA 0.759 63.056 62.300 -0.005 0.000 1.068 320 V CB -0.767 31.050 31.823 -0.011 0.000 0.689 320 V HN -0.006 nan 8.190 nan 0.000 0.462 321 V N 0.499 120.432 119.914 0.032 0.000 2.295 321 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 321 V C 2.709 178.809 176.094 0.011 0.000 1.049 321 V CA 2.278 64.601 62.300 0.038 0.000 1.024 321 V CB -0.389 31.516 31.823 0.137 0.000 0.648 321 V HN 0.468 nan 8.190 nan 0.000 0.447 322 V N 0.366 120.291 119.914 0.019 0.000 2.295 322 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 322 V C 2.405 178.494 176.094 -0.009 0.000 1.049 322 V CA 2.386 64.692 62.300 0.009 0.000 1.024 322 V CB -0.755 31.075 31.823 0.012 0.000 0.648 322 V HN 0.629 nan 8.190 nan 0.000 0.447 323 D N 0.137 120.528 120.400 -0.015 0.000 2.104 323 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 323 D C 2.059 178.334 176.300 -0.043 0.000 0.994 323 D CA 1.624 55.607 54.000 -0.028 0.000 0.830 323 D CB -0.224 40.556 40.800 -0.033 0.000 0.959 323 D HN 0.380 nan 8.370 nan 0.000 0.452 324 L N -0.272 120.918 121.223 -0.055 0.000 2.027 324 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 324 L C 2.875 179.705 176.870 -0.067 0.000 1.074 324 L CA 0.930 55.724 54.840 -0.077 0.000 0.745 324 L CB -0.488 41.510 42.059 -0.103 0.000 0.898 324 L HN 0.222 nan 8.230 nan 0.000 0.433 325 C N -0.103 119.165 119.300 -0.053 0.000 2.403 325 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 325 C C 2.519 177.492 174.990 -0.028 0.000 1.248 325 C CA 0.758 59.753 59.018 -0.039 0.000 1.762 325 C CB -0.805 26.924 27.740 -0.018 0.000 2.014 325 C HN 0.447 nan 8.230 nan 0.000 0.486 326 L N -0.411 120.798 121.223 -0.024 0.000 2.616 326 L HA 0.116 4.456 4.340 -0.000 0.000 0.229 326 L C 1.017 177.877 176.870 -0.018 0.000 1.110 326 L CA 0.034 54.864 54.840 -0.016 0.000 0.884 326 L CB -0.203 41.850 42.059 -0.010 0.000 1.115 326 L HN 0.115 nan 8.230 nan 0.000 0.481 327 S N 0.209 115.893 115.700 -0.027 0.000 2.603 327 S HA 0.260 4.730 4.470 -0.000 0.000 0.268 327 S C -2.194 172.393 174.600 -0.021 0.000 1.317 327 S CA -0.906 57.278 58.200 -0.027 0.000 1.012 327 S CB 0.742 63.915 63.200 -0.044 0.000 0.926 327 S HN -0.083 nan 8.310 nan 0.000 0.539 328 P HA 0.103 nan 4.420 nan 0.000 0.265 328 P C -0.752 176.545 177.300 -0.006 0.000 1.193 328 P CA 0.011 63.110 63.100 -0.001 0.000 0.765 328 P CB 0.360 32.068 31.700 0.014 0.000 0.823 329 K N 1.736 122.135 120.400 -0.002 0.000 2.156 329 K HA 0.564 4.884 4.320 -0.000 0.000 0.271 329 K C -0.170 176.440 176.600 0.016 0.000 0.995 329 K CA -0.312 55.974 56.287 -0.003 0.000 0.890 329 K CB 1.619 34.114 32.500 -0.007 0.000 1.073 329 K HN 0.271 nan 8.250 nan 0.000 0.454 330 S N 1.797 117.513 115.700 0.026 0.000 2.614 330 S HA 0.224 4.694 4.470 -0.000 0.000 0.275 330 S C -0.148 174.499 174.600 0.077 0.000 1.161 330 S CA -0.763 57.469 58.200 0.054 0.000 0.969 330 S CB 0.427 63.670 63.200 0.072 0.000 1.059 330 S HN 0.668 nan 8.310 nan 0.000 0.482 331 N N 2.937 121.699 118.700 0.104 0.000 2.203 331 N HA 0.024 4.764 4.740 -0.000 0.000 0.207 331 N C 1.336 176.964 175.510 0.196 0.000 1.130 331 N CA 0.552 53.712 53.050 0.182 0.000 0.861 331 N CB -0.135 38.489 38.487 0.228 0.000 1.005 331 N HN 0.506 nan 8.380 nan 0.000 0.507 332 S N 0.489 116.277 115.700 0.147 0.000 2.374 332 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 332 S C 2.055 176.792 174.600 0.229 0.000 1.037 332 S CA 1.103 59.392 58.200 0.149 0.000 1.024 332 S CB -0.739 62.542 63.200 0.135 0.000 0.861 332 S HN 0.403 nan 8.310 nan 0.000 0.456 333 A N 0.592 123.549 122.820 0.229 0.000 1.929 333 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 333 A C 2.064 179.734 177.584 0.142 0.000 1.176 333 A CA 1.355 53.482 52.037 0.150 0.000 0.628 333 A CB -1.121 17.925 19.000 0.076 0.000 0.816 333 A HN 0.702 nan 8.150 nan 0.000 0.444 334 Y N -0.057 120.268 120.300 0.043 0.000 2.145 334 Y HA -0.153 4.397 4.550 0.000 0.000 0.286 334 Y C 2.209 178.118 175.900 0.015 0.000 1.145 334 Y CA 2.025 60.137 58.100 0.020 0.000 1.148 334 Y CB -0.435 38.039 38.460 0.023 0.000 0.981 334 Y HN 0.262 nan 8.280 nan 0.000 0.507 335 M N -0.282 119.206 119.600 -0.187 0.000 2.132 335 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 335 M C 2.429 178.656 176.300 -0.122 0.000 1.065 335 M CA 1.681 56.831 55.300 -0.250 0.000 1.122 335 M CB -0.374 32.168 32.600 -0.098 0.000 1.365 335 M HN 0.460 nan 8.290 nan 0.000 0.411 336 A N 0.047 122.868 122.820 0.001 0.000 1.902 336 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 336 A C 1.997 179.545 177.584 -0.061 0.000 1.181 336 A CA 1.377 53.456 52.037 0.070 0.000 0.623 336 A CB -0.809 18.314 19.000 0.205 0.000 0.818 336 A HN 0.463 nan 8.150 nan 0.000 0.443 337 L N -0.170 121.002 121.223 -0.086 0.000 2.093 337 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 337 L C 1.448 178.197 176.870 -0.200 0.000 1.085 337 L CA 2.328 57.081 54.840 -0.144 0.000 0.755 337 L CB -0.580 41.437 42.059 -0.070 0.000 0.904 337 L HN 0.283 nan 8.230 nan 0.000 0.435 338 D N -0.287 119.989 120.400 -0.208 0.000 2.178 338 D HA -0.065 4.575 4.640 -0.000 0.000 0.202 338 D C 2.207 178.392 176.300 -0.192 0.000 0.974 338 D CA 1.245 55.116 54.000 -0.215 0.000 0.841 338 D CB -0.007 40.608 40.800 -0.309 0.000 0.953 338 D HN 0.482 nan 8.370 nan 0.000 0.478 339 A N 0.780 123.490 122.820 -0.183 0.000 1.930 339 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 339 A C 2.268 179.636 177.584 -0.361 0.000 1.175 339 A CA 1.887 53.847 52.037 -0.128 0.000 0.627 339 A CB -0.542 18.499 19.000 0.068 0.000 0.815 339 A HN 0.221 nan 8.150 nan 0.000 0.443 340 A N -0.498 121.864 122.820 -0.762 0.000 1.930 340 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 340 A C 2.116 179.453 177.584 -0.411 0.000 1.175 340 A CA 1.306 52.707 52.037 -1.060 0.000 0.627 340 A CB -0.486 17.922 19.000 -0.987 0.000 0.815 340 A HN 0.449 nan 8.150 nan 0.000 0.443 341 L N -0.863 120.199 121.223 -0.267 0.000 2.156 341 L HA -0.129 4.210 4.340 -0.000 0.000 0.208 341 L C 3.023 179.832 176.870 -0.102 0.000 1.095 341 L CA 0.808 55.559 54.840 -0.147 0.000 0.770 341 L CB -0.360 41.630 42.059 -0.115 0.000 0.914 341 L HN 0.436 nan 8.230 nan 0.000 0.439 342 A N -0.176 122.582 122.820 -0.103 0.000 1.902 342 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 342 A C 1.882 179.454 177.584 -0.020 0.000 1.181 342 A CA 1.998 54.005 52.037 -0.051 0.000 0.623 342 A CB -0.493 18.484 19.000 -0.038 0.000 0.818 342 A HN 0.321 nan 8.150 nan 0.000 0.443 343 D N -0.190 120.204 120.400 -0.010 0.000 2.178 343 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 343 D C 1.751 178.063 176.300 0.020 0.000 0.980 343 D CA 0.950 54.975 54.000 0.041 0.000 0.842 343 D CB -0.243 40.633 40.800 0.127 0.000 0.948 343 D HN 0.532 nan 8.370 nan 0.000 0.472 344 I N 0.214 120.778 120.570 -0.010 0.000 2.233 344 I HA -0.166 4.004 4.170 -0.000 0.000 0.243 344 I C 2.308 178.420 176.117 -0.009 0.000 1.093 344 I CA 0.853 62.148 61.300 -0.009 0.000 1.380 344 I CB 0.004 37.988 38.000 -0.026 0.000 1.067 344 I HN -0.138 nan 8.210 nan 0.000 0.413 345 R N 0.597 121.087 120.500 -0.016 0.000 2.148 345 R HA -0.123 4.217 4.340 -0.000 0.000 0.227 345 R C 1.590 177.887 176.300 -0.006 0.000 1.103 345 R CA 0.992 57.084 56.100 -0.013 0.000 0.983 345 R CB -0.133 30.156 30.300 -0.019 0.000 0.874 345 R HN 0.397 nan 8.270 nan 0.000 0.451 346 E N -0.498 119.701 120.200 -0.000 0.000 2.489 346 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 346 E C 0.546 177.152 176.600 0.010 0.000 1.057 346 E CA 0.271 56.675 56.400 0.006 0.000 0.866 346 E CB 0.616 30.322 29.700 0.011 0.000 0.916 346 E HN 0.464 nan 8.360 nan 0.000 0.500 347 G N 2.108 110.914 108.800 0.009 0.000 2.198 347 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 347 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 347 G C 0.622 175.533 174.900 0.019 0.000 1.025 347 G CA 0.578 45.685 45.100 0.011 0.000 0.769 347 G HN 0.274 nan 8.290 nan 0.000 0.507 348 K N -0.074 120.342 120.400 0.027 0.000 2.404 348 K HA 0.508 4.828 4.320 -0.000 0.000 0.194 348 K C 1.532 178.160 176.600 0.046 0.000 1.023 348 K CA 0.410 56.720 56.287 0.038 0.000 1.094 348 K CB 0.496 33.026 32.500 0.050 0.000 0.841 348 K HN 0.612 nan 8.250 nan 0.000 0.523 349 A N 1.151 123.994 122.820 0.039 0.000 2.407 349 A HA 0.501 4.821 4.320 -0.000 0.000 0.248 349 A C 0.635 178.238 177.584 0.033 0.000 1.082 349 A CA -0.055 52.007 52.037 0.041 0.000 0.785 349 A CB 0.425 19.442 19.000 0.027 0.000 1.020 349 A HN 0.301 nan 8.150 nan 0.000 0.489 350 G N -0.045 108.777 108.800 0.036 0.000 2.795 350 G HA2 0.534 4.494 3.960 -0.000 0.000 0.267 350 G HA3 0.534 4.494 3.960 -0.000 0.000 0.267 350 G C -0.927 173.985 174.900 0.019 0.000 1.362 350 G CA -0.477 44.639 45.100 0.027 0.000 1.048 350 G HN 0.633 nan 8.290 nan 0.000 0.547 351 D N -0.780 119.628 120.400 0.014 0.000 2.294 351 D HA 0.354 4.994 4.640 -0.000 0.000 0.250 351 D C 0.263 176.563 176.300 -0.000 0.000 1.058 351 D CA -0.269 53.734 54.000 0.005 0.000 0.950 351 D CB 1.932 42.733 40.800 0.002 0.000 1.158 351 D HN 0.019 nan 8.370 nan 0.000 0.453 352 V N 3.454 123.360 119.914 -0.013 0.000 2.458 352 V HA 0.067 4.186 4.120 -0.000 0.000 0.287 352 V C -1.892 174.170 176.094 -0.054 0.000 1.009 352 V CA -0.922 61.358 62.300 -0.032 0.000 1.091 352 V CB 0.139 31.939 31.823 -0.039 0.000 0.960 352 V HN 0.401 nan 8.190 nan 0.000 0.476 353 P HA 0.028 nan 4.420 nan 0.000 0.264 353 P C 0.714 177.914 177.300 -0.166 0.000 1.183 353 P CA 0.041 63.073 63.100 -0.114 0.000 0.763 353 P CB 0.482 32.067 31.700 -0.192 0.000 0.807 354 D N 1.349 121.732 120.400 -0.027 0.000 2.182 354 D HA -0.197 4.443 4.640 -0.000 0.000 0.201 354 D C 1.481 177.794 176.300 0.021 0.000 0.986 354 D CA 1.381 55.387 54.000 0.011 0.000 0.847 354 D CB -0.179 40.656 40.800 0.059 0.000 0.942 354 D HN 0.664 nan 8.370 nan 0.000 0.467 355 H N -0.044 119.043 119.070 0.029 0.000 2.555 355 H HA 0.061 4.617 4.556 -0.000 0.000 0.269 355 H C 1.870 177.232 175.328 0.056 0.000 0.988 355 H CA 0.246 56.331 56.048 0.060 0.000 1.178 355 H CB -0.306 29.501 29.762 0.074 0.000 1.373 355 H HN 0.191 nan 8.280 nan 0.000 0.588 356 L N 0.485 121.503 121.223 -0.341 0.000 2.585 356 L HA 0.209 4.549 4.340 -0.000 0.000 0.226 356 L C 0.885 177.665 176.870 -0.149 0.000 1.113 356 L CA -0.119 54.577 54.840 -0.239 0.000 0.876 356 L CB 0.157 42.076 42.059 -0.233 0.000 1.072 356 L HN 0.002 nan 8.230 nan 0.000 0.468 357 R N 0.603 121.043 120.500 -0.101 0.000 2.679 357 R HA 0.063 4.403 4.340 -0.000 0.000 0.269 357 R C -0.196 176.085 176.300 -0.032 0.000 1.076 357 R CA -0.541 55.529 56.100 -0.049 0.000 1.160 357 R CB 0.449 30.737 30.300 -0.020 0.000 1.054 357 R HN -0.149 nan 8.270 nan 0.000 0.507 358 D N 0.553 120.965 120.400 0.021 0.000 2.382 358 D HA -0.037 4.603 4.640 -0.000 0.000 0.259 358 D C 0.839 177.179 176.300 0.066 0.000 1.224 358 D CA 0.256 54.303 54.000 0.079 0.000 0.894 358 D CB 0.861 41.798 40.800 0.228 0.000 1.127 358 D HN 0.498 nan 8.370 nan 0.000 0.487 359 S N 3.471 119.128 115.700 -0.071 0.000 2.453 359 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 359 S C 1.575 176.079 174.600 -0.159 0.000 1.005 359 S CA 0.506 58.629 58.200 -0.128 0.000 0.949 359 S CB -0.293 62.791 63.200 -0.194 0.000 0.774 359 S HN 0.593 nan 8.310 nan 0.000 0.510 360 H N -0.197 118.859 119.070 -0.023 0.000 2.491 360 H HA 0.047 4.603 4.556 -0.000 0.000 0.290 360 H C 0.849 175.987 175.328 -0.316 0.000 1.050 360 H CA 1.408 57.349 56.048 -0.178 0.000 1.309 360 H CB -0.141 29.467 29.762 -0.257 0.000 1.392 360 H HN 0.615 nan 8.280 nan 0.000 0.554 361 Y N 0.569 120.921 120.300 0.086 0.000 2.535 361 Y HA 0.033 4.583 4.550 -0.000 0.000 0.264 361 Y C 1.002 176.915 175.900 0.021 0.000 1.087 361 Y CA 0.003 58.132 58.100 0.048 0.000 1.285 361 Y CB 0.686 39.170 38.460 0.040 0.000 1.200 361 Y HN 0.035 nan 8.280 nan 0.000 0.514 369 R N 1.400 121.902 120.500 0.004 0.000 2.438 369 R HA 0.608 4.948 4.340 -0.000 0.000 0.287 369 R C 0.657 176.951 176.300 -0.011 0.000 1.077 369 R CA 0.248 56.347 56.100 -0.002 0.000 1.034 369 R CB 1.165 31.463 30.300 -0.004 0.000 0.993 369 R HN 0.729 nan 8.270 nan 0.000 0.459 370 G N -0.064 108.729 108.800 -0.013 0.000 2.350 370 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.282 370 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.282 370 G C -0.191 174.695 174.900 -0.023 0.000 1.314 370 G CA -0.382 44.703 45.100 -0.026 0.000 0.915 370 G HN 0.399 nan 8.290 nan 0.000 0.499 371 V N 0.979 120.869 119.914 -0.040 0.000 2.759 371 V HA 0.383 4.503 4.120 -0.000 0.000 0.256 371 V C 1.992 178.080 176.094 -0.009 0.000 1.080 371 V CA 3.094 65.375 62.300 -0.031 0.000 1.101 371 V CB -0.964 30.830 31.823 -0.049 0.000 0.698 371 V HN 2.792 nan 8.190 nan 0.000 0.477 372 G N -0.884 107.912 108.800 -0.007 0.000 2.601 372 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.252 372 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.252 372 G C -0.378 174.580 174.900 0.097 0.000 1.294 372 G CA 0.258 45.397 45.100 0.065 0.000 0.912 372 G HN 0.890 nan 8.290 nan 0.000 0.574 373 Y N 2.332 122.684 120.300 0.086 0.000 2.544 373 Y HA 0.483 5.033 4.550 -0.000 0.000 0.330 373 Y C 0.933 176.909 175.900 0.127 0.000 1.136 373 Y CA 0.382 58.559 58.100 0.128 0.000 1.417 373 Y CB 0.402 38.952 38.460 0.150 0.000 1.229 373 Y HN 0.522 nan 8.280 nan 0.000 0.532 374 Q N 6.153 125.601 119.800 -0.586 0.000 2.303 374 Q HA 0.126 4.466 4.340 -0.000 0.000 0.257 374 Q C -1.522 174.019 176.000 -0.764 0.000 0.941 374 Q CA -0.789 54.745 55.803 -0.449 0.000 0.931 374 Q CB 1.242 29.826 28.738 -0.255 0.000 1.215 374 Q HN 0.711 nan 8.270 nan 0.000 0.437 375 Y N 5.322 125.346 120.300 -0.459 0.000 2.486 375 Y HA 0.154 4.704 4.550 -0.000 0.000 0.348 375 Y C -1.929 173.959 175.900 -0.021 0.000 1.000 375 Y CA -2.322 55.633 58.100 -0.242 0.000 1.253 375 Y CB 0.888 39.293 38.460 -0.092 0.000 1.140 375 Y HN 0.578 nan 8.280 nan 0.000 0.526 376 P HA -0.213 nan 4.420 nan 0.000 0.218 376 P C 1.214 178.411 177.300 -0.171 0.000 1.148 376 P CA 1.798 64.736 63.100 -0.270 0.000 0.822 376 P CB 0.165 31.631 31.700 -0.391 0.000 0.784 377 H N -1.776 117.044 119.070 -0.417 0.000 2.518 377 H HA -0.103 4.453 4.556 -0.000 0.000 0.292 377 H C 1.583 176.875 175.328 -0.060 0.000 1.068 377 H CA 1.227 57.096 56.048 -0.299 0.000 1.275 377 H CB -0.831 28.622 29.762 -0.516 0.000 1.375 377 H HN 0.486 nan 8.280 nan 0.000 0.563 378 H N -1.373 117.812 119.070 0.191 0.000 2.547 378 H HA 0.051 4.607 4.556 -0.000 0.000 0.272 378 H C 0.111 175.348 175.328 -0.151 0.000 0.989 378 H CA -0.371 55.691 56.048 0.024 0.000 1.214 378 H CB 0.260 29.969 29.762 -0.088 0.000 1.389 378 H HN 0.056 nan 8.280 nan 0.000 0.577 379 F N 0.363 120.360 119.950 0.078 0.000 2.457 379 F HA 0.137 4.664 4.527 -0.000 0.000 0.330 379 F C 0.566 176.380 175.800 0.023 0.000 1.069 379 F CA -1.388 56.626 58.000 0.023 0.000 1.009 379 F CB 0.671 39.648 39.000 -0.038 0.000 1.276 379 F HN -0.087 nan 8.300 nan 0.000 0.492 380 D N 0.994 121.514 120.400 0.200 0.000 2.455 380 D HA 0.028 4.668 4.640 -0.000 0.000 0.241 380 D C 0.195 176.557 176.300 0.104 0.000 1.138 380 D CA 0.871 54.932 54.000 0.101 0.000 0.877 380 D CB 0.471 41.292 40.800 0.036 0.000 1.187 380 D HN 0.454 nan 8.370 nan 0.000 0.451 381 Q N 2.246 122.101 119.800 0.091 0.000 2.406 381 Q HA -0.298 4.042 4.340 -0.000 0.000 0.236 381 Q C 0.468 176.575 176.000 0.179 0.000 0.799 381 Q CA 1.036 56.911 55.803 0.120 0.000 1.286 381 Q CB -2.375 26.408 28.738 0.075 0.000 1.615 381 Q HN 1.047 nan 8.270 nan 0.000 0.621 382 A N -1.559 121.361 122.820 0.165 0.000 2.640 382 A HA -0.100 4.220 4.320 -0.000 0.000 0.300 382 A C -0.257 177.412 177.584 0.143 0.000 1.499 382 A CA 1.874 53.983 52.037 0.121 0.000 0.759 382 A CB -2.133 16.918 19.000 0.085 0.000 1.048 382 A HN 0.604 nan 8.150 nan 0.000 0.450 383 W N -0.775 120.501 121.300 -0.040 0.000 3.129 383 W HA 0.563 5.223 4.660 -0.000 0.000 0.333 383 W C -1.222 175.143 176.519 -0.257 0.000 1.141 383 W CA -0.367 56.929 57.345 -0.083 0.000 1.224 383 W CB 1.522 31.017 29.460 0.059 0.000 1.393 383 W HN 0.779 nan 8.180 nan 0.000 0.499 384 V N 7.108 126.265 119.914 -1.261 0.000 2.656 384 V HA 0.426 4.546 4.120 -0.000 0.000 0.307 384 V C -0.711 174.269 176.094 -1.857 0.000 1.051 384 V CA -0.874 60.467 62.300 -1.598 0.000 0.893 384 V CB 1.768 32.555 31.823 -1.728 0.000 0.999 384 V HN 0.554 nan 8.190 nan 0.000 0.426 385 N N 5.449 123.219 118.700 -1.550 0.000 2.416 385 N HA 0.175 4.915 4.740 -0.000 0.000 0.271 385 N C -0.616 174.553 175.510 -0.568 0.000 1.245 385 N CA 0.635 53.171 53.050 -0.855 0.000 0.940 385 N CB 0.267 38.554 38.487 -0.332 0.000 1.175 385 N HN 0.877 nan 8.380 nan 0.000 0.483 386 Q N 1.871 121.379 119.800 -0.487 0.000 2.377 386 Q HA 0.173 4.513 4.340 -0.000 0.000 0.279 386 Q C -1.522 174.179 176.000 -0.498 0.000 1.049 386 Q CA -0.726 54.761 55.803 -0.527 0.000 0.825 386 Q CB 1.576 29.895 28.738 -0.698 0.000 1.401 386 Q HN 0.524 nan 8.270 nan 0.000 0.404 387 Q N 2.438 122.025 119.800 -0.356 0.000 2.295 387 Q HA 0.129 4.469 4.340 -0.000 0.000 0.259 387 Q C -0.923 174.951 176.000 -0.211 0.000 0.976 387 Q CA 0.326 56.032 55.803 -0.162 0.000 0.923 387 Q CB 0.536 29.262 28.738 -0.020 0.000 1.185 387 Q HN 0.788 nan 8.270 nan 0.000 0.410 388 Y N 2.430 122.800 120.300 0.116 0.000 2.589 388 Y HA 0.197 4.747 4.550 0.000 0.000 0.271 388 Y C 0.345 176.277 175.900 0.054 0.000 1.107 388 Y CA -0.260 57.889 58.100 0.083 0.000 1.273 388 Y CB 0.683 39.189 38.460 0.078 0.000 1.266 388 Y HN 0.454 nan 8.280 nan 0.000 0.504 389 L N 3.230 124.575 121.223 0.204 0.000 2.453 389 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 389 L C -2.155 174.770 176.870 0.090 0.000 1.182 389 L CA -1.808 53.114 54.840 0.136 0.000 0.858 389 L CB 0.302 42.428 42.059 0.110 0.000 1.120 389 L HN -0.126 nan 8.230 nan 0.000 0.474 390 P HA -0.013 nan 4.420 nan 0.000 0.268 390 P C -0.173 177.156 177.300 0.049 0.000 1.208 390 P CA -0.177 62.954 63.100 0.051 0.000 0.777 390 P CB 0.545 32.275 31.700 0.049 0.000 0.875 391 D N 1.111 121.535 120.400 0.040 0.000 2.133 391 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 391 D C 1.513 177.832 176.300 0.032 0.000 0.997 391 D CA 1.562 55.584 54.000 0.035 0.000 0.840 391 D CB -0.245 40.574 40.800 0.031 0.000 0.947 391 D HN 0.437 nan 8.370 nan 0.000 0.452 392 K N -0.371 120.048 120.400 0.033 0.000 2.280 392 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 392 K C 1.070 177.692 176.600 0.036 0.000 1.047 392 K CA 0.559 56.865 56.287 0.032 0.000 0.942 392 K CB 0.137 32.657 32.500 0.033 0.000 0.739 392 K HN 0.203 nan 8.250 nan 0.000 0.457 393 L N 1.253 122.503 121.223 0.044 0.000 3.110 393 L HA 0.103 4.443 4.340 -0.000 0.000 0.266 393 L C 1.524 178.407 176.870 0.022 0.000 1.257 393 L CA -0.342 54.525 54.840 0.044 0.000 1.038 393 L CB 0.429 42.540 42.059 0.087 0.000 1.395 393 L HN -0.026 nan 8.230 nan 0.000 0.566 394 K N -0.314 120.100 120.400 0.023 0.000 2.362 394 K HA -0.061 4.259 4.320 -0.000 0.000 0.200 394 K C 0.491 177.094 176.600 0.004 0.000 1.046 394 K CA 1.232 57.532 56.287 0.022 0.000 0.952 394 K CB 0.023 32.538 32.500 0.025 0.000 0.753 394 K HN 0.322 nan 8.250 nan 0.000 0.466 395 N N 0.962 119.655 118.700 -0.013 0.000 2.205 395 N HA 0.099 4.839 4.740 -0.000 0.000 0.201 395 N C -0.134 175.333 175.510 -0.071 0.000 1.128 395 N CA 0.234 53.269 53.050 -0.025 0.000 0.867 395 N CB 0.768 39.247 38.487 -0.013 0.000 0.996 395 N HN 0.246 nan 8.380 nan 0.000 0.503 396 A N 0.999 123.742 122.820 -0.129 0.000 2.488 396 A HA 0.163 4.483 4.320 -0.000 0.000 0.249 396 A C 0.255 177.600 177.584 -0.398 0.000 1.083 396 A CA 0.076 51.921 52.037 -0.320 0.000 0.768 396 A CB 0.276 18.994 19.000 -0.470 0.000 1.017 396 A HN 0.232 nan 8.150 nan 0.000 0.496 397 Q N 2.324 121.895 119.800 -0.382 0.000 2.337 397 Q HA 0.466 4.806 4.340 -0.000 0.000 0.264 397 Q C -1.123 174.773 176.000 -0.173 0.000 1.007 397 Q CA -0.541 55.141 55.803 -0.201 0.000 0.727 397 Q CB 0.648 29.381 28.738 -0.008 0.000 1.256 397 Q HN 0.788 nan 8.270 nan 0.000 0.467 398 Y N 2.083 122.449 120.300 0.110 0.000 2.389 398 Y HA 0.069 4.619 4.550 -0.000 0.000 0.292 398 Y C 0.141 176.087 175.900 0.076 0.000 1.117 398 Y CA 0.037 58.181 58.100 0.074 0.000 1.195 398 Y CB 0.238 38.739 38.460 0.068 0.000 1.076 398 Y HN 0.578 nan 8.280 nan 0.000 0.548 399 Y N 3.900 124.235 120.300 0.058 0.000 2.383 399 Y HA 0.328 4.878 4.550 -0.000 0.000 0.344 399 Y C -0.477 175.262 175.900 -0.268 0.000 0.986 399 Y CA -1.556 56.458 58.100 -0.144 0.000 1.175 399 Y CB 0.214 38.502 38.460 -0.285 0.000 1.152 399 Y HN 0.129 nan 8.280 nan 0.000 0.511 400 Q N 8.516 127.931 119.800 -0.641 0.000 2.413 400 Q HA 0.397 4.737 4.340 -0.000 0.000 0.258 400 Q C -2.846 172.623 176.000 -0.885 0.000 1.037 400 Q CA -2.287 53.145 55.803 -0.618 0.000 0.764 400 Q CB 1.639 30.245 28.738 -0.220 0.000 1.217 400 Q HN 0.467 nan 8.270 nan 0.000 0.490 401 P HA 0.045 nan 4.420 nan 0.000 0.269 401 P C -0.589 176.548 177.300 -0.272 0.000 1.209 401 P CA 0.062 62.695 63.100 -0.778 0.000 0.776 401 P CB 1.139 32.513 31.700 -0.543 0.000 0.876 402 K N 1.065 121.392 120.400 -0.122 0.000 2.306 402 K HA 0.305 4.625 4.320 -0.000 0.000 0.236 402 K C -0.152 176.451 176.600 0.005 0.000 1.013 402 K CA -0.533 55.730 56.287 -0.039 0.000 0.857 402 K CB 1.041 33.532 32.500 -0.015 0.000 1.214 402 K HN 0.396 nan 8.250 nan 0.000 0.449 403 D N -1.122 119.286 120.400 0.013 0.000 2.650 403 D HA -0.030 4.610 4.640 -0.000 0.000 0.265 403 D C 0.818 177.133 176.300 0.024 0.000 1.339 403 D CA -0.235 53.779 54.000 0.023 0.000 0.816 403 D CB 0.091 40.903 40.800 0.020 0.000 1.091 403 D HN 0.524 nan 8.370 nan 0.000 0.483 404 T N -3.072 111.498 114.554 0.025 0.000 2.915 404 T HA 0.198 4.548 4.350 -0.000 0.000 0.269 404 T C 1.141 175.859 174.700 0.029 0.000 1.071 404 T CA 0.661 62.775 62.100 0.023 0.000 1.132 404 T CB 0.007 68.887 68.868 0.020 0.000 0.878 404 T HN 0.266 nan 8.240 nan 0.000 0.479 405 G N -0.556 108.271 108.800 0.045 0.000 2.619 405 G HA2 0.505 4.465 3.960 -0.000 0.000 0.296 405 G HA3 0.505 4.465 3.960 -0.000 0.000 0.296 405 G C 0.098 175.041 174.900 0.072 0.000 1.334 405 G CA -0.925 44.209 45.100 0.056 0.000 0.934 405 G HN 0.005 nan 8.290 nan 0.000 0.476 406 K N -0.368 120.076 120.400 0.073 0.000 2.211 406 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 406 K C 1.651 178.302 176.600 0.085 0.000 1.047 406 K CA 1.198 57.524 56.287 0.066 0.000 0.935 406 K CB -0.104 32.432 32.500 0.060 0.000 0.728 406 K HN 0.546 nan 8.250 nan 0.000 0.452 407 Y N 1.533 121.841 120.300 0.013 0.000 2.200 407 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 407 Y C 2.155 178.069 175.900 0.023 0.000 1.137 407 Y CA 1.530 59.639 58.100 0.015 0.000 1.163 407 Y CB 0.223 38.690 38.460 0.012 0.000 0.988 407 Y HN 0.047 nan 8.280 nan 0.000 0.518 408 E N -0.698 119.595 120.200 0.154 0.000 2.385 408 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 408 E C 1.902 178.523 176.600 0.034 0.000 1.013 408 E CA 0.230 56.690 56.400 0.100 0.000 0.866 408 E CB 0.134 29.923 29.700 0.147 0.000 0.832 408 E HN 0.627 nan 8.360 nan 0.000 0.500 409 Q N -0.082 119.732 119.800 0.023 0.000 2.050 409 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 409 Q C 2.127 178.116 176.000 -0.018 0.000 0.980 409 Q CA 1.630 57.439 55.803 0.011 0.000 0.840 409 Q CB -0.090 28.655 28.738 0.012 0.000 0.898 409 Q HN 0.237 nan 8.270 nan 0.000 0.424 410 A N 0.542 123.321 122.820 -0.069 0.000 1.929 410 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 410 A C 2.032 179.540 177.584 -0.126 0.000 1.176 410 A CA 0.830 52.801 52.037 -0.111 0.000 0.628 410 A CB -0.509 18.389 19.000 -0.172 0.000 0.816 410 A HN 0.262 nan 8.150 nan 0.000 0.444 411 L N -0.761 120.373 121.223 -0.147 0.000 2.056 411 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 411 L C 2.831 179.698 176.870 -0.005 0.000 1.078 411 L CA 1.170 55.955 54.840 -0.092 0.000 0.749 411 L CB -0.912 41.112 42.059 -0.058 0.000 0.901 411 L HN 0.496 nan 8.230 nan 0.000 0.433 412 G N -0.776 108.030 108.800 0.010 0.000 2.418 412 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 412 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 412 G C 1.494 176.408 174.900 0.024 0.000 1.158 412 G CA 0.394 45.489 45.100 -0.008 0.000 0.771 412 G HN 0.361 nan 8.290 nan 0.000 0.545 413 Q N -0.675 119.144 119.800 0.031 0.000 2.061 413 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 413 Q C 2.614 178.569 176.000 -0.074 0.000 0.984 413 Q CA 1.732 57.546 55.803 0.019 0.000 0.846 413 Q CB -0.188 28.537 28.738 -0.021 0.000 0.902 413 Q HN 0.487 nan 8.270 nan 0.000 0.421 414 Q N -0.255 119.479 119.800 -0.111 0.000 2.084 414 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 414 Q C 1.658 177.520 176.000 -0.230 0.000 0.978 414 Q CA 1.612 57.296 55.803 -0.199 0.000 0.844 414 Q CB -0.479 28.174 28.738 -0.141 0.000 0.898 414 Q HN 0.506 nan 8.270 nan 0.000 0.426 415 Y N -0.488 119.655 120.300 -0.261 0.000 2.128 415 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 415 Y C 1.613 177.297 175.900 -0.359 0.000 1.154 415 Y CA 2.186 60.103 58.100 -0.305 0.000 1.149 415 Y CB -0.425 37.843 38.460 -0.321 0.000 0.976 415 Y HN 0.278 nan 8.280 nan 0.000 0.505 416 Y N -0.786 119.435 120.300 -0.132 0.000 2.337 416 Y HA -0.109 4.441 4.550 -0.000 0.000 0.293 416 Y C 2.748 178.424 175.900 -0.373 0.000 1.123 416 Y CA 0.961 58.922 58.100 -0.232 0.000 1.201 416 Y CB -0.272 38.129 38.460 -0.099 0.000 1.011 416 Y HN -0.011 nan 8.280 nan 0.000 0.545 417 R N 0.916 121.207 120.500 -0.347 0.000 2.091 417 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 417 R C 1.893 177.481 176.300 -1.186 0.000 1.136 417 R CA 1.790 57.453 56.100 -0.730 0.000 0.959 417 R CB -0.435 29.380 30.300 -0.808 0.000 0.856 417 R HN 0.355 nan 8.270 nan 0.000 0.437 418 I N 0.862 120.837 120.570 -0.993 0.000 2.252 418 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 418 I C 2.221 178.094 176.117 -0.406 0.000 1.102 418 I CA 1.329 62.126 61.300 -0.838 0.000 1.385 418 I CB -0.161 37.506 38.000 -0.555 0.000 1.064 418 I HN 0.130 nan 8.210 nan 0.000 0.414 419 K N 0.619 120.807 120.400 -0.353 0.000 2.147 419 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 419 K C 1.935 178.478 176.600 -0.094 0.000 1.049 419 K CA 1.374 57.553 56.287 -0.179 0.000 0.936 419 K CB -0.159 32.242 32.500 -0.164 0.000 0.722 419 K HN 0.437 nan 8.250 nan 0.000 0.446 420 E N -0.312 119.793 120.200 -0.159 0.000 2.072 420 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 420 E C 1.834 178.467 176.600 0.056 0.000 0.982 420 E CA 0.740 57.093 56.400 -0.077 0.000 0.803 420 E CB -0.013 29.609 29.700 -0.129 0.000 0.755 420 E HN 0.350 nan 8.360 nan 0.000 0.453 421 W N 1.616 122.824 121.300 -0.153 0.000 2.363 421 W HA -0.095 4.565 4.660 -0.000 0.000 0.296 421 W C 1.741 178.293 176.519 0.054 0.000 1.212 421 W CA 0.743 58.000 57.345 -0.146 0.000 1.260 421 W CB -0.498 28.633 29.460 -0.549 0.000 1.131 421 W HN 0.022 nan 8.180 nan 0.000 0.530 422 K N 0.036 120.624 120.400 0.313 0.000 2.504 422 K HA -0.054 4.266 4.320 -0.000 0.000 0.195 422 K C 0.517 177.218 176.600 0.168 0.000 1.036 422 K CA 0.642 57.109 56.287 0.300 0.000 0.984 422 K CB 0.017 32.671 32.500 0.257 0.000 0.788 422 K HN 0.241 nan 8.250 nan 0.000 0.488 423 E N 0.000 120.277 120.200 0.129 0.000 2.725 423 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 423 E CA 0.000 56.449 56.400 0.082 0.000 0.976 423 E CB 0.000 29.731 29.700 0.051 0.000 0.812 423 E HN 0.000 nan 8.360 nan 0.000 0.440