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_A DATA FIRST_RESID 238 DATA SEQUENCE DAHYDVISAF QKSIRGSDVD AALHYLARLV EAGDLASICR RLMVIGYEDI DATA SEQUENCE GLGNPAAAAR TVNAVLAAEK LGLPEARIPL ADVVVDLCLS PKSNSAYMAL DATA SEQUENCE DAALADIREG KAGDVPDHLR DSHYXXXXXX NRGVGYQYPH 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 0.000 176.324 176.300 0.040 0.000 2.045 238 D CA 0.000 54.027 54.000 0.045 0.000 0.868 238 D CB 0.000 40.838 40.800 0.063 0.000 0.688 239 A N 1.975 124.820 122.820 0.042 0.000 2.445 239 A HA 0.225 4.545 4.320 0.000 0.000 0.242 239 A C 1.142 178.747 177.584 0.035 0.000 1.075 239 A CA 0.335 52.398 52.037 0.043 0.000 0.777 239 A CB 0.390 19.429 19.000 0.064 0.000 1.013 239 A HN 0.792 nan 8.150 nan 0.000 0.493 240 H N 1.108 120.115 119.070 -0.105 0.000 2.353 240 H HA -0.188 4.368 4.556 0.000 0.000 0.300 240 H C 0.923 176.190 175.328 -0.102 0.000 1.090 240 H CA 2.717 58.669 56.048 -0.160 0.000 1.327 240 H CB -0.207 29.374 29.762 -0.302 0.000 1.383 240 H HN 0.766 nan 8.280 nan 0.000 0.508 241 Y N 0.551 120.806 120.300 -0.074 0.000 2.352 241 Y HA -0.099 4.452 4.550 0.000 0.000 0.292 241 Y C 2.096 177.922 175.900 -0.123 0.000 1.136 241 Y CA 1.105 59.132 58.100 -0.122 0.000 1.227 241 Y CB -0.237 38.217 38.460 -0.010 0.000 0.991 241 Y HN 0.365 nan 8.280 nan 0.000 0.545 242 D N -0.764 119.671 120.400 0.060 0.000 2.123 242 D HA -0.125 4.515 4.640 0.000 0.000 0.200 242 D C 2.392 178.638 176.300 -0.089 0.000 0.976 242 D CA 1.119 55.117 54.000 -0.003 0.000 0.831 242 D CB -0.339 40.472 40.800 0.018 0.000 0.974 242 D HN 0.141 nan 8.370 nan 0.000 0.469 243 V N 1.269 121.122 119.914 -0.101 0.000 2.343 243 V HA -0.184 3.936 4.120 0.000 0.000 0.247 243 V C 2.538 178.531 176.094 -0.168 0.000 1.051 243 V CA 0.996 63.213 62.300 -0.138 0.000 1.036 243 V CB -0.223 31.560 31.823 -0.066 0.000 0.654 243 V HN 0.200 nan 8.190 nan 0.000 0.451 244 I N -0.101 120.362 120.570 -0.177 0.000 2.252 244 I HA -0.232 3.938 4.170 0.000 0.000 0.245 244 I C 2.725 178.839 176.117 -0.005 0.000 1.102 244 I CA 1.768 63.022 61.300 -0.077 0.000 1.385 244 I CB -0.258 37.647 38.000 -0.159 0.000 1.064 244 I HN 0.382 nan 8.210 nan 0.000 0.414 245 S N 0.575 116.244 115.700 -0.051 0.000 2.368 245 S HA -0.181 4.289 4.470 0.000 0.000 0.225 245 S C 2.184 176.711 174.600 -0.123 0.000 1.030 245 S CA 1.507 59.669 58.200 -0.064 0.000 0.999 245 S CB -0.144 63.024 63.200 -0.053 0.000 0.844 245 S HN 0.483 nan 8.310 nan 0.000 0.459 246 A N 0.686 123.356 122.820 -0.251 0.000 1.930 246 A HA 0.044 4.365 4.320 0.000 0.000 0.217 246 A C 1.938 179.297 177.584 -0.376 0.000 1.175 246 A CA 1.454 53.197 52.037 -0.490 0.000 0.627 246 A CB -1.074 17.278 19.000 -1.081 0.000 0.815 246 A HN 0.630 nan 8.150 nan 0.000 0.443 247 F N 0.809 120.526 119.950 -0.389 0.000 2.065 247 F HA -0.273 4.254 4.527 0.000 0.000 0.298 247 F C 2.470 178.243 175.800 -0.045 0.000 1.112 247 F CA 2.291 60.239 58.000 -0.086 0.000 1.212 247 F CB -0.869 38.105 39.000 -0.043 0.000 0.975 247 F HN 0.432 nan 8.300 nan 0.000 0.476 248 Q N 0.243 119.946 119.800 -0.161 0.000 2.050 248 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 248 Q C 2.199 178.097 176.000 -0.170 0.000 0.980 248 Q CA 2.185 57.846 55.803 -0.237 0.000 0.840 248 Q CB -0.186 28.472 28.738 -0.134 0.000 0.898 248 Q HN 0.432 nan 8.270 nan 0.000 0.424 249 K N -0.288 120.047 120.400 -0.108 0.000 2.097 249 K HA -0.072 4.248 4.320 0.000 0.000 0.206 249 K C 2.247 178.823 176.600 -0.039 0.000 1.049 249 K CA 1.410 57.656 56.287 -0.068 0.000 0.933 249 K CB 0.035 32.502 32.500 -0.055 0.000 0.717 249 K HN 0.111 nan 8.250 nan 0.000 0.442 250 S N 1.156 116.849 115.700 -0.013 0.000 2.368 250 S HA -0.053 4.418 4.470 0.000 0.000 0.224 250 S C 1.965 176.558 174.600 -0.011 0.000 1.029 250 S CA 0.940 59.173 58.200 0.055 0.000 0.988 250 S CB -0.172 63.158 63.200 0.217 0.000 0.838 250 S HN 0.196 nan 8.310 nan 0.000 0.462 251 I N 1.339 121.844 120.570 -0.108 0.000 2.163 251 I HA -0.160 4.010 4.170 0.000 0.000 0.240 251 I C 2.747 178.803 176.117 -0.102 0.000 1.081 251 I CA 1.135 62.349 61.300 -0.142 0.000 1.353 251 I CB -0.392 37.436 38.000 -0.286 0.000 1.054 251 I HN 0.213 nan 8.210 nan 0.000 0.407 252 R N 1.407 121.843 120.500 -0.107 0.000 2.117 252 R HA -0.172 4.168 4.340 0.000 0.000 0.243 252 R C 2.036 178.312 176.300 -0.040 0.000 1.143 252 R CA 1.800 57.857 56.100 -0.072 0.000 0.968 252 R CB -0.447 29.811 30.300 -0.070 0.000 0.863 252 R HN 0.439 nan 8.270 nan 0.000 0.444 253 G N -1.368 107.414 108.800 -0.029 0.000 2.920 253 G HA2 -0.028 3.932 3.960 0.000 0.000 0.208 253 G HA3 -0.028 3.932 3.960 0.000 0.000 0.208 253 G C 0.286 175.185 174.900 -0.003 0.000 1.159 253 G CA 0.460 45.555 45.100 -0.008 0.000 0.784 253 G HN 0.324 nan 8.290 nan 0.000 0.535 254 S N -0.465 115.228 115.700 -0.012 0.000 3.482 254 S HA -0.168 4.302 4.470 0.000 0.000 0.294 254 S C -0.070 174.534 174.600 0.006 0.000 1.244 254 S CA 0.759 58.955 58.200 -0.007 0.000 0.911 254 S CB -1.186 62.010 63.200 -0.007 0.000 1.070 254 S HN 0.585 nan 8.310 nan 0.000 0.614 255 D N 1.237 121.649 120.400 0.019 0.000 2.467 255 D HA 0.455 5.095 4.640 0.000 0.000 0.220 255 D C 1.138 177.466 176.300 0.047 0.000 1.103 255 D CA -0.247 53.774 54.000 0.035 0.000 0.886 255 D CB 1.100 41.932 40.800 0.055 0.000 1.025 255 D HN 0.085 nan 8.370 nan 0.000 0.514 256 V N 3.600 123.535 119.914 0.034 0.000 2.295 256 V HA -0.216 3.904 4.120 0.000 0.000 0.246 256 V C 1.814 177.941 176.094 0.056 0.000 1.049 256 V CA 1.518 63.842 62.300 0.040 0.000 1.024 256 V CB -0.180 31.658 31.823 0.025 0.000 0.648 256 V HN 0.522 nan 8.190 nan 0.000 0.447 257 D N 0.331 120.755 120.400 0.040 0.000 2.144 257 D HA -0.086 4.554 4.640 0.000 0.000 0.200 257 D C 2.227 178.551 176.300 0.040 0.000 0.978 257 D CA 1.592 55.611 54.000 0.031 0.000 0.833 257 D CB -0.166 40.638 40.800 0.007 0.000 0.961 257 D HN 0.460 nan 8.370 nan 0.000 0.470 258 A N 1.306 124.162 122.820 0.059 0.000 1.898 258 A HA 0.013 4.333 4.320 0.000 0.000 0.216 258 A C 2.347 180.055 177.584 0.206 0.000 1.181 258 A CA 1.920 54.008 52.037 0.086 0.000 0.620 258 A CB -0.613 18.490 19.000 0.172 0.000 0.819 258 A HN 0.222 nan 8.150 nan 0.000 0.442 259 A N -0.299 122.670 122.820 0.247 0.000 1.933 259 A HA -0.043 4.277 4.320 0.000 0.000 0.218 259 A C 2.145 179.943 177.584 0.358 0.000 1.175 259 A CA 1.516 53.767 52.037 0.357 0.000 0.628 259 A CB -0.562 18.548 19.000 0.183 0.000 0.814 259 A HN 0.469 nan 8.150 nan 0.000 0.444 260 L N -1.611 119.725 121.223 0.188 0.000 2.156 260 L HA -0.144 4.196 4.340 0.000 0.000 0.208 260 L C 2.575 179.469 176.870 0.040 0.000 1.095 260 L CA 1.498 56.406 54.840 0.114 0.000 0.770 260 L CB -0.583 41.519 42.059 0.072 0.000 0.914 260 L HN 0.696 nan 8.230 nan 0.000 0.439 261 H N -0.549 118.467 119.070 -0.090 0.000 2.321 261 H HA -0.228 4.329 4.556 0.000 0.000 0.300 261 H C 2.013 177.193 175.328 -0.246 0.000 1.087 261 H CA 2.061 57.971 56.048 -0.229 0.000 1.319 261 H CB -0.186 29.336 29.762 -0.399 0.000 1.379 261 H HN 0.224 nan 8.280 nan 0.000 0.501 262 Y N -0.466 119.731 120.300 -0.171 0.000 2.263 262 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 262 Y C 2.500 178.162 175.900 -0.396 0.000 1.130 262 Y CA 0.890 58.838 58.100 -0.254 0.000 1.179 262 Y CB -0.759 37.731 38.460 0.050 0.000 0.998 262 Y HN 0.271 nan 8.280 nan 0.000 0.532 263 L N 0.492 121.564 121.223 -0.251 0.000 2.013 263 L HA -0.220 4.120 4.340 0.000 0.000 0.212 263 L C 2.390 179.100 176.870 -0.267 0.000 1.073 263 L CA 2.113 56.688 54.840 -0.441 0.000 0.753 263 L CB -1.136 40.837 42.059 -0.143 0.000 0.890 263 L HN 0.152 nan 8.230 nan 0.000 0.432 264 A N -0.557 122.149 122.820 -0.190 0.000 1.908 264 A HA -0.235 4.085 4.320 0.000 0.000 0.218 264 A C 2.418 179.896 177.584 -0.177 0.000 1.181 264 A CA 1.871 53.815 52.037 -0.156 0.000 0.627 264 A CB -0.591 18.337 19.000 -0.121 0.000 0.818 264 A HN 0.525 nan 8.150 nan 0.000 0.445 265 R N -0.721 119.627 120.500 -0.253 0.000 2.091 265 R HA -0.086 4.254 4.340 0.000 0.000 0.238 265 R C 2.103 178.324 176.300 -0.132 0.000 1.136 265 R CA 1.527 57.512 56.100 -0.191 0.000 0.959 265 R CB -0.559 29.615 30.300 -0.209 0.000 0.856 265 R HN 0.534 nan 8.270 nan 0.000 0.437 266 L N 0.064 121.181 121.223 -0.178 0.000 2.027 266 L HA -0.162 4.179 4.340 0.000 0.000 0.206 266 L C 2.478 179.278 176.870 -0.116 0.000 1.074 266 L CA 0.927 55.674 54.840 -0.155 0.000 0.745 266 L CB -0.466 41.423 42.059 -0.283 0.000 0.898 266 L HN 0.016 nan 8.230 nan 0.000 0.433 267 V N -0.035 119.800 119.914 -0.131 0.000 2.287 267 V HA -0.319 3.801 4.120 0.000 0.000 0.248 267 V C 2.496 178.551 176.094 -0.065 0.000 1.053 267 V CA 2.107 64.354 62.300 -0.088 0.000 1.027 267 V CB -0.383 31.391 31.823 -0.083 0.000 0.646 267 V HN 0.428 nan 8.190 nan 0.000 0.447 268 E N 0.061 120.220 120.200 -0.068 0.000 2.150 268 E HA -0.111 4.239 4.350 0.000 0.000 0.193 268 E C 2.075 178.650 176.600 -0.042 0.000 0.985 268 E CA 1.213 57.583 56.400 -0.050 0.000 0.814 268 E CB -0.354 29.316 29.700 -0.050 0.000 0.752 268 E HN 0.568 nan 8.360 nan 0.000 0.466 269 A N -0.663 122.131 122.820 -0.043 0.000 2.066 269 A HA 0.194 4.514 4.320 0.000 0.000 0.218 269 A C 1.979 179.539 177.584 -0.041 0.000 1.157 269 A CA 1.241 53.257 52.037 -0.035 0.000 0.670 269 A CB -0.621 18.369 19.000 -0.015 0.000 0.804 269 A HN 0.463 nan 8.150 nan 0.000 0.453 270 G N -0.841 107.935 108.800 -0.041 0.000 2.176 270 G HA2 -0.249 3.712 3.960 0.000 0.000 0.253 270 G HA3 -0.249 3.712 3.960 0.000 0.000 0.253 270 G C 0.052 174.929 174.900 -0.038 0.000 0.979 270 G CA 0.401 45.478 45.100 -0.039 0.000 0.641 270 G HN 0.542 nan 8.290 nan 0.000 0.530 271 D N 0.716 121.093 120.400 -0.038 0.000 2.483 271 D HA 0.371 5.012 4.640 0.000 0.000 0.220 271 D C 1.618 177.911 176.300 -0.012 0.000 1.173 271 D CA -0.498 53.483 54.000 -0.032 0.000 0.964 271 D CB 0.492 41.264 40.800 -0.046 0.000 1.046 271 D HN 0.142 nan 8.370 nan 0.000 0.517 272 L N 4.201 125.415 121.223 -0.014 0.000 2.109 272 L HA 0.028 4.368 4.340 0.000 0.000 0.207 272 L C 2.009 178.886 176.870 0.010 0.000 1.086 272 L CA 1.817 56.652 54.840 -0.007 0.000 0.760 272 L CB -0.580 41.474 42.059 -0.008 0.000 0.910 272 L HN 0.341 nan 8.230 nan 0.000 0.437 273 A N -0.901 121.926 122.820 0.012 0.000 1.972 273 A HA -0.193 4.127 4.320 0.000 0.000 0.219 273 A C 2.492 180.104 177.584 0.047 0.000 1.169 273 A CA 1.865 53.917 52.037 0.025 0.000 0.635 273 A CB -0.974 18.036 19.000 0.016 0.000 0.810 273 A HN 0.659 nan 8.150 nan 0.000 0.446 274 S N -0.286 115.450 115.700 0.059 0.000 2.414 274 S HA -0.018 4.452 4.470 0.000 0.000 0.227 274 S C 1.850 176.511 174.600 0.101 0.000 1.022 274 S CA 1.003 59.266 58.200 0.105 0.000 0.958 274 S CB -0.648 62.661 63.200 0.181 0.000 0.797 274 S HN 0.469 nan 8.310 nan 0.000 0.493 275 I N 1.357 121.964 120.570 0.061 0.000 2.179 275 I HA -0.187 3.983 4.170 0.000 0.000 0.242 275 I C 2.615 178.804 176.117 0.120 0.000 1.088 275 I CA 1.055 62.389 61.300 0.055 0.000 1.357 275 I CB -0.725 37.260 38.000 -0.026 0.000 1.051 275 I HN 0.406 nan 8.210 nan 0.000 0.409 276 C N 0.418 119.767 119.300 0.081 0.000 2.432 276 C HA -0.131 4.329 4.460 0.000 0.000 0.277 276 C C 2.933 177.975 174.990 0.085 0.000 1.249 276 C CA 0.661 59.725 59.018 0.077 0.000 1.725 276 C CB -1.173 26.598 27.740 0.052 0.000 2.028 276 C HN 0.405 nan 8.230 nan 0.000 0.477 277 R N 0.437 120.986 120.500 0.081 0.000 2.097 277 R HA -0.192 4.148 4.340 0.000 0.000 0.236 277 R C 2.431 178.783 176.300 0.087 0.000 1.135 277 R CA 2.032 58.179 56.100 0.078 0.000 0.934 277 R CB -0.396 29.951 30.300 0.078 0.000 0.846 277 R HN 0.409 nan 8.270 nan 0.000 0.431 278 R N 0.511 121.080 120.500 0.115 0.000 2.096 278 R HA -0.119 4.221 4.340 0.000 0.000 0.235 278 R C 2.122 178.475 176.300 0.089 0.000 1.127 278 R CA 1.068 57.238 56.100 0.117 0.000 0.968 278 R CB -0.528 29.885 30.300 0.189 0.000 0.861 278 R HN 0.118 nan 8.270 nan 0.000 0.440 279 L N 0.109 121.415 121.223 0.139 0.000 2.083 279 L HA -0.053 4.287 4.340 0.000 0.000 0.209 279 L C 1.993 178.872 176.870 0.016 0.000 1.083 279 L CA 1.798 56.682 54.840 0.073 0.000 0.752 279 L CB -0.343 41.800 42.059 0.138 0.000 0.899 279 L HN 0.323 nan 8.230 nan 0.000 0.433 280 M N -2.403 117.233 119.600 0.060 0.000 2.132 280 M HA -0.182 4.298 4.480 0.000 0.000 0.263 280 M C 2.098 178.483 176.300 0.142 0.000 1.065 280 M CA 1.233 56.597 55.300 0.107 0.000 1.122 280 M CB -0.293 32.398 32.600 0.151 0.000 1.365 280 M HN 0.088 nan 8.290 nan 0.000 0.411 281 V N 0.982 120.939 119.914 0.071 0.000 2.255 281 V HA -0.293 3.827 4.120 0.000 0.000 0.247 281 V C 2.182 178.251 176.094 -0.041 0.000 1.051 281 V CA 1.988 64.299 62.300 0.018 0.000 1.018 281 V CB -0.611 31.200 31.823 -0.019 0.000 0.641 281 V HN 0.411 nan 8.190 nan 0.000 0.445 282 I N 0.747 121.268 120.570 -0.082 0.000 2.127 282 I HA -0.195 3.975 4.170 0.000 0.000 0.241 282 I C 2.670 178.702 176.117 -0.140 0.000 1.075 282 I CA 1.885 63.100 61.300 -0.143 0.000 1.334 282 I CB -1.131 36.739 38.000 -0.217 0.000 1.040 282 I HN 0.390 nan 8.210 nan 0.000 0.405 283 G N -0.013 108.694 108.800 -0.154 0.000 2.476 283 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 283 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 283 G C 1.494 176.223 174.900 -0.286 0.000 1.164 283 G CA 1.033 45.981 45.100 -0.254 0.000 0.768 283 G HN 0.318 nan 8.290 nan 0.000 0.560 284 Y N 0.114 120.362 120.300 -0.088 0.000 2.314 284 Y HA 0.145 4.695 4.550 0.000 0.000 0.294 284 Y C 2.677 178.512 175.900 -0.108 0.000 1.119 284 Y CA 1.067 59.118 58.100 -0.082 0.000 1.179 284 Y CB -0.089 38.330 38.460 -0.069 0.000 1.025 284 Y HN 0.302 nan 8.280 nan 0.000 0.541 285 E N 0.100 120.273 120.200 -0.046 0.000 2.028 285 E HA -0.173 4.177 4.350 0.000 0.000 0.190 285 E C 1.059 177.579 176.600 -0.134 0.000 0.984 285 E CA 1.522 57.782 56.400 -0.233 0.000 0.800 285 E CB 0.079 29.506 29.700 -0.455 0.000 0.758 285 E HN 0.396 nan 8.360 nan 0.000 0.448 286 D N -0.529 119.802 120.400 -0.113 0.000 2.324 286 D HA 0.021 4.661 4.640 0.000 0.000 0.212 286 D C 1.826 178.096 176.300 -0.050 0.000 0.984 286 D CA 0.363 54.319 54.000 -0.074 0.000 0.885 286 D CB 0.389 41.131 40.800 -0.096 0.000 0.996 286 D HN 0.191 nan 8.370 nan 0.000 0.505 287 I N 0.574 121.100 120.570 -0.073 0.000 2.499 287 I HA 0.107 4.278 4.170 0.000 0.000 0.243 287 I C 1.988 178.079 176.117 -0.044 0.000 1.085 287 I CA 0.934 62.192 61.300 -0.070 0.000 1.422 287 I CB -0.596 37.338 38.000 -0.111 0.000 1.165 287 I HN 0.066 nan 8.210 nan 0.000 0.440 288 G N 1.187 109.956 108.800 -0.053 0.000 2.690 288 G HA2 -0.371 3.589 3.960 0.000 0.000 0.334 288 G HA3 -0.371 3.589 3.960 0.000 0.000 0.334 288 G C 1.056 175.960 174.900 0.007 0.000 1.250 288 G CA 0.861 45.969 45.100 0.013 0.000 0.994 288 G HN 0.342 nan 8.290 nan 0.000 0.549 289 L N 2.494 123.750 121.223 0.055 0.000 2.552 289 L HA 0.196 4.536 4.340 0.000 0.000 0.227 289 L C 3.098 180.018 176.870 0.083 0.000 1.146 289 L CA 0.942 55.832 54.840 0.083 0.000 0.858 289 L CB -0.681 41.462 42.059 0.141 0.000 0.969 289 L HN 0.646 nan 8.230 nan 0.000 0.451 290 G N 0.076 108.902 108.800 0.043 0.000 2.422 290 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 290 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 290 G C 0.718 175.618 174.900 0.001 0.000 1.146 290 G CA 0.606 45.725 45.100 0.031 0.000 0.769 290 G HN 0.355 nan 8.290 nan 0.000 0.547 291 N N -0.844 117.821 118.700 -0.058 0.000 2.839 291 N HA 0.259 4.999 4.740 0.000 0.000 0.230 291 N C -2.321 173.079 175.510 -0.182 0.000 1.388 291 N CA -1.292 51.689 53.050 -0.114 0.000 0.747 291 N CB 1.660 40.094 38.487 -0.088 0.000 1.411 291 N HN -0.184 nan 8.380 nan 0.000 0.556 292 P HA -0.051 nan 4.420 nan 0.000 0.218 292 P C 1.042 178.208 177.300 -0.223 0.000 1.148 292 P CA 1.067 64.011 63.100 -0.260 0.000 0.822 292 P CB 0.406 31.856 31.700 -0.416 0.000 0.784 293 A N -0.042 122.639 122.820 -0.230 0.000 1.930 293 A HA -0.043 4.277 4.320 0.000 0.000 0.217 293 A C 2.304 179.806 177.584 -0.137 0.000 1.175 293 A CA 1.865 53.809 52.037 -0.154 0.000 0.627 293 A CB -1.487 17.437 19.000 -0.127 0.000 0.815 293 A HN 0.198 nan 8.150 nan 0.000 0.443 294 A N -0.163 122.567 122.820 -0.149 0.000 1.930 294 A HA 0.230 4.551 4.320 0.000 0.000 0.217 294 A C 2.463 179.922 177.584 -0.209 0.000 1.175 294 A CA 1.822 53.773 52.037 -0.144 0.000 0.627 294 A CB -0.877 18.049 19.000 -0.122 0.000 0.815 294 A HN 0.962 nan 8.150 nan 0.000 0.443 295 A N -0.076 122.564 122.820 -0.300 0.000 1.898 295 A HA 0.197 4.517 4.320 0.000 0.000 0.216 295 A C 2.482 179.727 177.584 -0.565 0.000 1.181 295 A CA 1.940 53.635 52.037 -0.569 0.000 0.620 295 A CB -0.947 17.592 19.000 -0.768 0.000 0.819 295 A HN 0.999 nan 8.150 nan 0.000 0.442 296 A N -0.342 122.310 122.820 -0.279 0.000 1.930 296 A HA -0.134 4.186 4.320 0.000 0.000 0.217 296 A C 2.211 179.756 177.584 -0.064 0.000 1.175 296 A CA 1.370 53.360 52.037 -0.077 0.000 0.627 296 A CB -0.454 18.534 19.000 -0.019 0.000 0.815 296 A HN 0.511 nan 8.150 nan 0.000 0.443 297 R N -0.791 119.654 120.500 -0.092 0.000 2.193 297 R HA -0.080 4.260 4.340 0.000 0.000 0.229 297 R C 1.988 178.255 176.300 -0.055 0.000 1.110 297 R CA 1.547 57.611 56.100 -0.061 0.000 0.988 297 R CB -0.551 29.712 30.300 -0.062 0.000 0.871 297 R HN 0.544 nan 8.270 nan 0.000 0.458 298 T N 0.516 115.016 114.554 -0.091 0.000 2.788 298 T HA -0.090 4.261 4.350 0.000 0.000 0.268 298 T C 1.934 176.628 174.700 -0.009 0.000 1.044 298 T CA 1.223 63.284 62.100 -0.065 0.000 1.139 298 T CB -0.066 68.727 68.868 -0.125 0.000 0.867 298 T HN 0.023 nan 8.240 nan 0.000 0.454 299 V N 2.143 122.065 119.914 0.013 0.000 2.358 299 V HA -0.155 3.965 4.120 0.000 0.000 0.246 299 V C 2.269 178.382 176.094 0.030 0.000 1.047 299 V CA 1.563 63.895 62.300 0.053 0.000 1.035 299 V CB -0.789 31.092 31.823 0.097 0.000 0.658 299 V HN 0.401 nan 8.190 nan 0.000 0.452 300 N N 0.996 119.706 118.700 0.016 0.000 2.104 300 N HA -0.134 4.606 4.740 0.000 0.000 0.190 300 N C 1.840 177.356 175.510 0.009 0.000 1.024 300 N CA 1.663 54.719 53.050 0.010 0.000 0.853 300 N CB -0.562 37.926 38.487 0.002 0.000 1.008 300 N HN 0.493 nan 8.380 nan 0.000 0.424 301 A N 0.196 123.020 122.820 0.006 0.000 1.898 301 A HA -0.058 4.262 4.320 0.000 0.000 0.216 301 A C 2.370 179.964 177.584 0.017 0.000 1.181 301 A CA 1.153 53.195 52.037 0.009 0.000 0.620 301 A CB -0.771 18.234 19.000 0.007 0.000 0.819 301 A HN 0.118 nan 8.150 nan 0.000 0.442 302 V N 0.161 120.089 119.914 0.023 0.000 2.358 302 V HA -0.237 3.884 4.120 0.000 0.000 0.246 302 V C 2.565 178.673 176.094 0.023 0.000 1.047 302 V CA 1.888 64.205 62.300 0.029 0.000 1.035 302 V CB -0.700 31.148 31.823 0.040 0.000 0.658 302 V HN 0.576 nan 8.190 nan 0.000 0.452 303 L N 0.013 121.249 121.223 0.022 0.000 2.042 303 L HA -0.191 4.149 4.340 0.000 0.000 0.210 303 L C 2.712 179.589 176.870 0.013 0.000 1.076 303 L CA 1.651 56.501 54.840 0.017 0.000 0.749 303 L CB -0.827 41.241 42.059 0.016 0.000 0.893 303 L HN 0.371 nan 8.230 nan 0.000 0.432 304 A N 0.049 122.876 122.820 0.011 0.000 1.877 304 A HA -0.156 4.165 4.320 0.000 0.000 0.216 304 A C 2.570 180.159 177.584 0.008 0.000 1.186 304 A CA 1.686 53.728 52.037 0.009 0.000 0.620 304 A CB -0.790 18.215 19.000 0.007 0.000 0.822 304 A HN 0.385 nan 8.150 nan 0.000 0.443 305 A N -0.184 122.642 122.820 0.011 0.000 1.917 305 A HA -0.234 4.086 4.320 0.000 0.000 0.219 305 A C 1.930 179.519 177.584 0.008 0.000 1.182 305 A CA 1.900 53.943 52.037 0.010 0.000 0.633 305 A CB -0.607 18.402 19.000 0.015 0.000 0.819 305 A HN 0.655 nan 8.150 nan 0.000 0.448 306 E N -0.505 119.702 120.200 0.010 0.000 2.072 306 E HA -0.164 4.186 4.350 0.000 0.000 0.191 306 E C 2.075 178.678 176.600 0.005 0.000 0.985 306 E CA 1.329 57.733 56.400 0.008 0.000 0.801 306 E CB -0.111 29.596 29.700 0.011 0.000 0.750 306 E HN 0.594 nan 8.360 nan 0.000 0.452 307 K N 0.223 120.626 120.400 0.006 0.000 2.155 307 K HA -0.056 4.264 4.320 0.000 0.000 0.203 307 K C 2.042 178.643 176.600 0.002 0.000 1.052 307 K CA 0.706 56.995 56.287 0.004 0.000 0.948 307 K CB 0.118 32.621 32.500 0.004 0.000 0.728 307 K HN 0.095 nan 8.250 nan 0.000 0.448 308 L N -0.269 120.956 121.223 0.002 0.000 2.102 308 L HA 0.098 4.438 4.340 0.000 0.000 0.202 308 L C 1.060 177.929 176.870 -0.001 0.000 1.076 308 L CA 0.463 55.304 54.840 0.000 0.000 0.761 308 L CB -0.601 41.459 42.059 0.001 0.000 0.921 308 L HN 0.331 nan 8.230 nan 0.000 0.444 309 G N 0.301 109.100 108.800 -0.002 0.000 2.814 309 G HA2 -0.226 3.734 3.960 0.000 0.000 0.677 309 G HA3 -0.226 3.734 3.960 0.000 0.000 0.677 309 G C -0.618 174.278 174.900 -0.007 0.000 1.429 309 G CA -0.799 44.298 45.100 -0.004 0.000 0.868 309 G HN 0.072 nan 8.290 nan 0.000 0.553 310 L N 1.693 122.910 121.223 -0.010 0.000 2.439 310 L HA 0.298 4.638 4.340 0.000 0.000 0.269 310 L C 0.108 176.971 176.870 -0.012 0.000 1.179 310 L CA -1.016 53.816 54.840 -0.013 0.000 0.828 310 L CB 0.767 42.815 42.059 -0.018 0.000 1.106 310 L HN 0.659 nan 8.230 nan 0.000 0.467 311 P HA -0.026 nan 4.420 nan 0.000 0.227 311 P C 0.897 178.191 177.300 -0.010 0.000 1.161 311 P CA 0.635 63.728 63.100 -0.013 0.000 0.788 311 P CB 0.415 32.107 31.700 -0.012 0.000 0.822 312 E N 0.555 120.751 120.200 -0.007 0.000 2.268 312 E HA -0.050 4.300 4.350 0.000 0.000 0.195 312 E C 2.145 178.743 176.600 -0.003 0.000 0.995 312 E CA 1.028 57.425 56.400 -0.005 0.000 0.836 312 E CB -0.598 29.100 29.700 -0.003 0.000 0.763 312 E HN 0.237 nan 8.360 nan 0.000 0.491 313 A N 1.517 124.335 122.820 -0.004 0.000 2.024 313 A HA -0.252 4.068 4.320 0.000 0.000 0.220 313 A C 2.043 179.627 177.584 -0.001 0.000 1.164 313 A CA 1.647 53.683 52.037 -0.001 0.000 0.643 313 A CB -0.627 18.371 19.000 -0.002 0.000 0.806 313 A HN 0.298 nan 8.150 nan 0.000 0.451 314 R N 0.056 120.553 120.500 -0.006 0.000 2.152 314 R HA -0.066 4.274 4.340 0.000 0.000 0.232 314 R C 1.600 177.901 176.300 0.002 0.000 1.117 314 R CA 1.762 57.858 56.100 -0.007 0.000 0.981 314 R CB -0.688 29.602 30.300 -0.016 0.000 0.870 314 R HN 0.500 nan 8.270 nan 0.000 0.451 315 I N 2.035 122.607 120.570 0.003 0.000 2.162 315 I HA -0.100 4.070 4.170 0.000 0.000 0.238 315 I C -0.505 175.618 176.117 0.010 0.000 1.076 315 I CA 0.512 61.816 61.300 0.006 0.000 1.353 315 I CB -1.301 36.700 38.000 0.003 0.000 1.063 315 I HN 0.118 nan 8.210 nan 0.000 0.408 316 P HA -0.160 nan 4.420 nan 0.000 0.216 316 P C 1.976 179.288 177.300 0.020 0.000 1.150 316 P CA 1.640 64.747 63.100 0.011 0.000 0.837 316 P CB -0.094 31.612 31.700 0.010 0.000 0.786 317 L N -0.514 120.725 121.223 0.027 0.000 2.017 317 L HA -0.161 4.179 4.340 0.000 0.000 0.208 317 L C 2.804 179.711 176.870 0.062 0.000 1.073 317 L CA 1.740 56.610 54.840 0.050 0.000 0.745 317 L CB -1.500 40.589 42.059 0.050 0.000 0.894 317 L HN -0.060 nan 8.230 nan 0.000 0.432 318 A N 0.168 123.015 122.820 0.044 0.000 1.883 318 A HA -0.271 4.050 4.320 0.000 0.000 0.217 318 A C 1.933 179.539 177.584 0.037 0.000 1.186 318 A CA 2.223 54.288 52.037 0.046 0.000 0.624 318 A CB -0.691 18.325 19.000 0.027 0.000 0.822 318 A HN 0.371 nan 8.150 nan 0.000 0.444 319 D N -0.366 120.047 120.400 0.023 0.000 2.106 319 D HA -0.164 4.476 4.640 0.000 0.000 0.191 319 D C 2.182 178.486 176.300 0.008 0.000 0.997 319 D CA 2.268 56.276 54.000 0.012 0.000 0.834 319 D CB -0.569 40.234 40.800 0.006 0.000 0.956 319 D HN 0.488 nan 8.370 nan 0.000 0.448 320 V N -1.580 118.340 119.914 0.010 0.000 2.719 320 V HA -0.087 4.034 4.120 0.000 0.000 0.252 320 V C 2.348 178.439 176.094 -0.005 0.000 1.065 320 V CA 0.718 63.014 62.300 -0.007 0.000 1.086 320 V CB -0.712 31.102 31.823 -0.015 0.000 0.700 320 V HN 0.002 nan 8.190 nan 0.000 0.467 321 V N 0.635 120.568 119.914 0.032 0.000 2.287 321 V HA -0.227 3.894 4.120 0.000 0.000 0.248 321 V C 2.706 178.807 176.094 0.012 0.000 1.053 321 V CA 2.366 64.689 62.300 0.039 0.000 1.027 321 V CB -0.518 31.388 31.823 0.140 0.000 0.646 321 V HN 0.480 nan 8.190 nan 0.000 0.447 322 V N 0.205 120.131 119.914 0.020 0.000 2.295 322 V HA -0.283 3.837 4.120 0.000 0.000 0.246 322 V C 2.409 178.497 176.094 -0.009 0.000 1.049 322 V CA 2.342 64.647 62.300 0.009 0.000 1.024 322 V CB -0.760 31.070 31.823 0.012 0.000 0.648 322 V HN 0.596 nan 8.190 nan 0.000 0.447 323 D N 0.241 120.631 120.400 -0.016 0.000 2.116 323 D HA -0.177 4.463 4.640 0.000 0.000 0.193 323 D C 2.058 178.332 176.300 -0.044 0.000 0.998 323 D CA 1.662 55.645 54.000 -0.029 0.000 0.836 323 D CB -0.237 40.542 40.800 -0.035 0.000 0.951 323 D HN 0.382 nan 8.370 nan 0.000 0.449 324 L N -0.278 120.911 121.223 -0.057 0.000 2.056 324 L HA -0.181 4.160 4.340 0.000 0.000 0.207 324 L C 2.913 179.742 176.870 -0.068 0.000 1.078 324 L CA 0.851 55.643 54.840 -0.079 0.000 0.749 324 L CB -0.482 41.512 42.059 -0.109 0.000 0.901 324 L HN 0.206 nan 8.230 nan 0.000 0.433 325 C N -0.086 119.182 119.300 -0.054 0.000 2.413 325 C HA -0.150 4.310 4.460 0.000 0.000 0.277 325 C C 2.438 177.412 174.990 -0.027 0.000 1.265 325 C CA 0.682 59.676 59.018 -0.039 0.000 1.752 325 C CB -0.753 26.977 27.740 -0.017 0.000 1.998 325 C HN 0.437 nan 8.230 nan 0.000 0.489 326 L N -0.154 121.055 121.223 -0.023 0.000 2.640 326 L HA 0.130 4.470 4.340 0.000 0.000 0.230 326 L C 0.860 177.719 176.870 -0.019 0.000 1.123 326 L CA 0.017 54.847 54.840 -0.016 0.000 0.900 326 L CB -0.228 41.825 42.059 -0.010 0.000 1.146 326 L HN 0.112 nan 8.230 nan 0.000 0.484 327 S N 0.168 115.851 115.700 -0.028 0.000 2.617 327 S HA 0.318 4.788 4.470 0.000 0.000 0.269 327 S C -2.196 172.391 174.600 -0.022 0.000 1.292 327 S CA -0.985 57.198 58.200 -0.029 0.000 1.010 327 S CB 0.955 64.126 63.200 -0.047 0.000 0.944 327 S HN -0.081 nan 8.310 nan 0.000 0.536 328 P HA 0.109 nan 4.420 nan 0.000 0.266 328 P C -0.821 176.475 177.300 -0.007 0.000 1.195 328 P CA -0.024 63.075 63.100 -0.002 0.000 0.768 328 P CB 0.354 32.062 31.700 0.013 0.000 0.838 329 K N 1.607 122.006 120.400 -0.002 0.000 2.206 329 K HA 0.560 4.880 4.320 0.000 0.000 0.264 329 K C -0.303 176.307 176.600 0.016 0.000 0.967 329 K CA -0.389 55.896 56.287 -0.003 0.000 0.844 329 K CB 1.872 34.367 32.500 -0.007 0.000 1.099 329 K HN 0.283 nan 8.250 nan 0.000 0.441 330 S N 1.901 117.616 115.700 0.025 0.000 2.575 330 S HA 0.262 4.732 4.470 0.000 0.000 0.278 330 S C -0.183 174.461 174.600 0.073 0.000 1.139 330 S CA -0.755 57.476 58.200 0.053 0.000 0.954 330 S CB 0.517 63.761 63.200 0.072 0.000 1.054 330 S HN 0.688 nan 8.310 nan 0.000 0.483 331 N N 2.750 121.509 118.700 0.099 0.000 2.200 331 N HA 0.045 4.785 4.740 0.000 0.000 0.224 331 N C 1.159 176.782 175.510 0.188 0.000 1.179 331 N CA 0.427 53.578 53.050 0.168 0.000 0.877 331 N CB -0.018 38.588 38.487 0.198 0.000 1.072 331 N HN 0.485 nan 8.380 nan 0.000 0.519 332 S N 0.371 116.164 115.700 0.154 0.000 2.356 332 S HA -0.058 4.412 4.470 0.000 0.000 0.223 332 S C 2.098 176.835 174.600 0.229 0.000 1.032 332 S CA 0.923 59.226 58.200 0.173 0.000 1.005 332 S CB -0.680 62.635 63.200 0.192 0.000 0.867 332 S HN 0.364 nan 8.310 nan 0.000 0.449 333 A N 1.038 123.980 122.820 0.204 0.000 1.877 333 A HA -0.029 4.291 4.320 0.000 0.000 0.216 333 A C 2.107 179.766 177.584 0.126 0.000 1.186 333 A CA 1.634 53.735 52.037 0.108 0.000 0.620 333 A CB -1.395 17.634 19.000 0.048 0.000 0.822 333 A HN 0.670 nan 8.150 nan 0.000 0.443 334 Y N 0.203 120.522 120.300 0.032 0.000 2.114 334 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 334 Y C 2.307 178.215 175.900 0.013 0.000 1.165 334 Y CA 2.130 60.239 58.100 0.016 0.000 1.148 334 Y CB -0.510 37.962 38.460 0.020 0.000 0.972 334 Y HN 0.294 nan 8.280 nan 0.000 0.504 335 M N -0.507 119.012 119.600 -0.136 0.000 2.117 335 M HA -0.191 4.289 4.480 0.000 0.000 0.262 335 M C 2.444 178.679 176.300 -0.108 0.000 1.065 335 M CA 1.749 56.926 55.300 -0.205 0.000 1.114 335 M CB -0.486 32.080 32.600 -0.056 0.000 1.361 335 M HN 0.438 nan 8.290 nan 0.000 0.408 336 A N 0.049 122.873 122.820 0.007 0.000 1.898 336 A HA -0.159 4.162 4.320 0.000 0.000 0.216 336 A C 2.031 179.583 177.584 -0.053 0.000 1.181 336 A CA 1.316 53.395 52.037 0.070 0.000 0.620 336 A CB -0.740 18.371 19.000 0.185 0.000 0.819 336 A HN 0.450 nan 8.150 nan 0.000 0.442 337 L N -0.140 121.031 121.223 -0.087 0.000 2.056 337 L HA -0.099 4.242 4.340 0.000 0.000 0.207 337 L C 1.496 178.249 176.870 -0.195 0.000 1.078 337 L CA 2.348 57.102 54.840 -0.142 0.000 0.749 337 L CB -0.570 41.443 42.059 -0.076 0.000 0.901 337 L HN 0.279 nan 8.230 nan 0.000 0.433 338 D N -0.127 120.153 120.400 -0.201 0.000 2.178 338 D HA -0.108 4.532 4.640 0.000 0.000 0.201 338 D C 2.227 178.417 176.300 -0.182 0.000 0.980 338 D CA 1.331 55.207 54.000 -0.206 0.000 0.842 338 D CB -0.120 40.503 40.800 -0.295 0.000 0.948 338 D HN 0.489 nan 8.370 nan 0.000 0.472 339 A N 0.766 123.484 122.820 -0.170 0.000 1.933 339 A HA -0.029 4.291 4.320 0.000 0.000 0.218 339 A C 2.274 179.641 177.584 -0.362 0.000 1.175 339 A CA 2.027 53.995 52.037 -0.116 0.000 0.628 339 A CB -0.629 18.422 19.000 0.086 0.000 0.814 339 A HN 0.232 nan 8.150 nan 0.000 0.444 340 A N -0.395 121.978 122.820 -0.745 0.000 1.898 340 A HA 0.027 4.347 4.320 0.000 0.000 0.216 340 A C 2.151 179.489 177.584 -0.410 0.000 1.181 340 A CA 1.332 52.753 52.037 -1.027 0.000 0.620 340 A CB -0.558 17.896 19.000 -0.910 0.000 0.819 340 A HN 0.452 nan 8.150 nan 0.000 0.442 341 L N -0.692 120.371 121.223 -0.265 0.000 2.083 341 L HA -0.221 4.119 4.340 0.000 0.000 0.209 341 L C 3.092 179.899 176.870 -0.105 0.000 1.083 341 L CA 1.048 55.799 54.840 -0.148 0.000 0.752 341 L CB -0.451 41.538 42.059 -0.116 0.000 0.899 341 L HN 0.457 nan 8.230 nan 0.000 0.433 342 A N -0.378 122.380 122.820 -0.104 0.000 1.902 342 A HA -0.251 4.069 4.320 0.000 0.000 0.217 342 A C 1.911 179.482 177.584 -0.022 0.000 1.181 342 A CA 2.038 54.044 52.037 -0.052 0.000 0.623 342 A CB -0.533 18.445 19.000 -0.038 0.000 0.818 342 A HN 0.337 nan 8.150 nan 0.000 0.443 343 D N -0.315 120.077 120.400 -0.013 0.000 2.178 343 D HA -0.081 4.559 4.640 0.000 0.000 0.201 343 D C 1.738 178.050 176.300 0.020 0.000 0.980 343 D CA 0.942 54.967 54.000 0.041 0.000 0.842 343 D CB -0.197 40.683 40.800 0.133 0.000 0.948 343 D HN 0.533 nan 8.370 nan 0.000 0.472 344 I N 0.120 120.681 120.570 -0.014 0.000 2.277 344 I HA -0.126 4.044 4.170 0.000 0.000 0.243 344 I C 2.288 178.398 176.117 -0.011 0.000 1.094 344 I CA 0.697 61.990 61.300 -0.012 0.000 1.393 344 I CB 0.047 38.029 38.000 -0.030 0.000 1.078 344 I HN -0.165 nan 8.210 nan 0.000 0.417 345 R N 0.565 121.054 120.500 -0.019 0.000 2.189 345 R HA -0.124 4.217 4.340 0.000 0.000 0.223 345 R C 1.378 177.674 176.300 -0.007 0.000 1.092 345 R CA 0.965 57.056 56.100 -0.015 0.000 0.989 345 R CB -0.127 30.160 30.300 -0.022 0.000 0.876 345 R HN 0.412 nan 8.270 nan 0.000 0.457 346 E N -0.640 119.560 120.200 -0.001 0.000 2.463 346 E HA 0.103 4.453 4.350 0.000 0.000 0.193 346 E C 0.437 177.044 176.600 0.010 0.000 1.041 346 E CA 0.182 56.586 56.400 0.006 0.000 0.879 346 E CB 0.909 30.616 29.700 0.011 0.000 0.997 346 E HN 0.429 nan 8.360 nan 0.000 0.478 347 G N 2.211 111.017 108.800 0.010 0.000 2.221 347 G HA2 -0.355 3.605 3.960 0.000 0.000 0.265 347 G HA3 -0.355 3.605 3.960 0.000 0.000 0.265 347 G C 0.678 175.590 174.900 0.020 0.000 1.041 347 G CA 0.677 45.784 45.100 0.012 0.000 0.807 347 G HN 0.264 nan 8.290 nan 0.000 0.502 348 K N -0.277 120.141 120.400 0.029 0.000 2.393 348 K HA 0.504 4.824 4.320 0.000 0.000 0.193 348 K C 1.628 178.257 176.600 0.049 0.000 1.026 348 K CA 0.498 56.809 56.287 0.040 0.000 1.064 348 K CB 0.482 33.014 32.500 0.052 0.000 0.833 348 K HN 0.599 nan 8.250 nan 0.000 0.521 349 A N 1.046 123.893 122.820 0.044 0.000 2.332 349 A HA 0.564 4.885 4.320 0.000 0.000 0.258 349 A C 0.534 178.140 177.584 0.036 0.000 1.087 349 A CA -0.078 51.988 52.037 0.048 0.000 0.802 349 A CB 0.514 19.537 19.000 0.037 0.000 1.042 349 A HN 0.274 nan 8.150 nan 0.000 0.489 350 G N -0.374 108.449 108.800 0.039 0.000 3.075 350 G HA2 0.545 4.505 3.960 0.000 0.000 0.253 350 G HA3 0.545 4.505 3.960 0.000 0.000 0.253 350 G C -1.125 173.789 174.900 0.024 0.000 1.353 350 G CA -0.488 44.630 45.100 0.030 0.000 1.051 350 G HN 0.609 nan 8.290 nan 0.000 0.553 351 D N -0.707 119.704 120.400 0.019 0.000 2.312 351 D HA 0.369 5.010 4.640 0.000 0.000 0.248 351 D C 0.413 176.719 176.300 0.009 0.000 1.086 351 D CA -0.270 53.736 54.000 0.010 0.000 0.948 351 D CB 1.765 42.570 40.800 0.007 0.000 1.162 351 D HN 0.053 nan 8.370 nan 0.000 0.446 352 V N 3.398 123.310 119.914 -0.004 0.000 2.509 352 V HA 0.057 4.177 4.120 0.000 0.000 0.297 352 V C -1.873 174.203 176.094 -0.030 0.000 1.014 352 V CA -0.857 61.431 62.300 -0.020 0.000 1.127 352 V CB 0.068 31.871 31.823 -0.032 0.000 0.925 352 V HN 0.455 nan 8.190 nan 0.000 0.480 353 P HA 0.048 nan 4.420 nan 0.000 0.266 353 P C 0.616 177.864 177.300 -0.087 0.000 1.195 353 P CA -0.024 63.050 63.100 -0.044 0.000 0.768 353 P CB 0.491 32.146 31.700 -0.075 0.000 0.838 354 D N 1.281 121.704 120.400 0.037 0.000 2.190 354 D HA -0.198 4.442 4.640 0.000 0.000 0.200 354 D C 1.559 177.891 176.300 0.052 0.000 0.992 354 D CA 1.455 55.483 54.000 0.046 0.000 0.854 354 D CB -0.309 40.537 40.800 0.078 0.000 0.936 354 D HN 0.644 nan 8.370 nan 0.000 0.462 355 H N -0.034 119.054 119.070 0.030 0.000 2.546 355 H HA 0.034 4.590 4.556 0.000 0.000 0.277 355 H C 1.785 177.152 175.328 0.065 0.000 1.004 355 H CA 0.373 56.460 56.048 0.065 0.000 1.231 355 H CB -0.419 29.389 29.762 0.076 0.000 1.382 355 H HN 0.198 nan 8.280 nan 0.000 0.580 356 L N 0.471 121.491 121.223 -0.338 0.000 2.640 356 L HA 0.240 4.580 4.340 0.000 0.000 0.230 356 L C 0.795 177.568 176.870 -0.162 0.000 1.123 356 L CA -0.198 54.485 54.840 -0.262 0.000 0.900 356 L CB 0.193 42.099 42.059 -0.255 0.000 1.146 356 L HN -0.035 nan 8.230 nan 0.000 0.484 357 R N 0.746 121.183 120.500 -0.105 0.000 2.641 357 R HA 0.073 4.413 4.340 0.000 0.000 0.269 357 R C -0.181 176.096 176.300 -0.038 0.000 1.074 357 R CA -0.545 55.523 56.100 -0.053 0.000 1.133 357 R CB 0.535 30.822 30.300 -0.021 0.000 1.029 357 R HN -0.129 nan 8.270 nan 0.000 0.488 358 D N 0.895 121.306 120.400 0.018 0.000 2.382 358 D HA -0.035 4.605 4.640 0.000 0.000 0.259 358 D C 0.860 177.209 176.300 0.082 0.000 1.224 358 D CA 0.198 54.252 54.000 0.091 0.000 0.894 358 D CB 0.865 41.814 40.800 0.249 0.000 1.127 358 D HN 0.522 nan 8.370 nan 0.000 0.487 359 S N 3.473 119.134 115.700 -0.066 0.000 2.453 359 S HA -0.155 4.315 4.470 0.000 0.000 0.231 359 S C 1.465 175.955 174.600 -0.184 0.000 1.005 359 S CA 0.541 58.656 58.200 -0.141 0.000 0.949 359 S CB -0.274 62.793 63.200 -0.222 0.000 0.774 359 S HN 0.594 nan 8.310 nan 0.000 0.510 360 H N 0.043 119.095 119.070 -0.030 0.000 2.563 360 H HA 0.245 4.801 4.556 0.000 0.000 0.272 360 H C -0.236 174.858 175.328 -0.389 0.000 1.005 360 H CA 0.652 56.577 56.048 -0.205 0.000 1.171 360 H CB -0.137 29.454 29.762 -0.284 0.000 1.351 360 H HN 0.522 nan 8.280 nan 0.000 0.602 369 R N 1.462 121.961 120.500 -0.002 0.000 2.539 369 R HA 0.652 4.992 4.340 0.000 0.000 0.275 369 R C 0.697 176.989 176.300 -0.014 0.000 1.077 369 R CA 0.416 56.513 56.100 -0.005 0.000 1.097 369 R CB 1.130 31.426 30.300 -0.007 0.000 1.018 369 R HN 0.748 nan 8.270 nan 0.000 0.483 370 G N -0.304 108.488 108.800 -0.014 0.000 2.340 370 G HA2 -0.154 3.806 3.960 0.000 0.000 0.282 370 G HA3 -0.154 3.806 3.960 0.000 0.000 0.282 370 G C -0.186 174.703 174.900 -0.019 0.000 1.312 370 G CA -0.366 44.719 45.100 -0.025 0.000 0.942 370 G HN 0.423 nan 8.290 nan 0.000 0.495 371 V N 1.104 120.998 119.914 -0.033 0.000 2.809 371 V HA 0.393 4.514 4.120 0.000 0.000 0.256 371 V C 2.037 178.133 176.094 0.003 0.000 1.080 371 V CA 3.052 65.341 62.300 -0.020 0.000 1.102 371 V CB -0.978 30.823 31.823 -0.037 0.000 0.705 371 V HN 2.807 nan 8.190 nan 0.000 0.475 372 G N -0.827 107.975 108.800 0.004 0.000 2.645 372 G HA2 -0.362 3.599 3.960 0.000 0.000 0.246 372 G HA3 -0.362 3.599 3.960 0.000 0.000 0.246 372 G C -0.345 174.625 174.900 0.117 0.000 1.322 372 G CA 0.280 45.424 45.100 0.075 0.000 0.898 372 G HN 0.842 nan 8.290 nan 0.000 0.573 373 Y N 2.471 122.833 120.300 0.102 0.000 2.632 373 Y HA 0.453 5.003 4.550 0.000 0.000 0.329 373 Y C 1.002 176.986 175.900 0.140 0.000 1.174 373 Y CA 0.606 58.790 58.100 0.141 0.000 1.469 373 Y CB 0.317 38.864 38.460 0.146 0.000 1.242 373 Y HN 0.550 nan 8.280 nan 0.000 0.540 374 Q N 5.683 125.124 119.800 -0.599 0.000 2.282 374 Q HA 0.199 4.539 4.340 0.000 0.000 0.260 374 Q C -1.696 173.880 176.000 -0.707 0.000 0.964 374 Q CA -0.964 54.590 55.803 -0.414 0.000 0.880 374 Q CB 2.021 30.624 28.738 -0.225 0.000 1.286 374 Q HN 0.729 nan 8.270 nan 0.000 0.445 375 Y N 4.017 124.138 120.300 -0.298 0.000 2.434 375 Y HA 0.263 4.814 4.550 0.000 0.000 0.341 375 Y C -2.094 173.809 175.900 0.005 0.000 0.965 375 Y CA -2.599 55.386 58.100 -0.191 0.000 1.205 375 Y CB 1.141 39.533 38.460 -0.113 0.000 1.121 375 Y HN 0.539 nan 8.280 nan 0.000 0.507 376 P HA -0.211 nan 4.420 nan 0.000 0.218 376 P C 1.196 178.362 177.300 -0.223 0.000 1.146 376 P CA 1.806 64.718 63.100 -0.314 0.000 0.813 376 P CB 0.171 31.623 31.700 -0.414 0.000 0.778 377 H N -1.808 117.002 119.070 -0.433 0.000 2.456 377 H HA -0.093 4.464 4.556 0.000 0.000 0.296 377 H C 1.717 177.044 175.328 -0.002 0.000 1.079 377 H CA 1.230 57.120 56.048 -0.264 0.000 1.322 377 H CB -0.859 28.649 29.762 -0.424 0.000 1.388 377 H HN 0.478 nan 8.280 nan 0.000 0.538 378 H N -1.041 118.162 119.070 0.221 0.000 2.521 378 H HA -0.004 4.553 4.556 0.000 0.000 0.286 378 H C 0.144 175.398 175.328 -0.123 0.000 1.034 378 H CA -0.226 55.858 56.048 0.060 0.000 1.278 378 H CB 0.158 29.897 29.762 -0.038 0.000 1.386 378 H HN 0.070 nan 8.280 nan 0.000 0.567 379 F N 0.277 120.274 119.950 0.079 0.000 2.457 379 F HA 0.139 4.667 4.527 0.000 0.000 0.330 379 F C 0.528 176.340 175.800 0.020 0.000 1.069 379 F CA -1.391 56.621 58.000 0.020 0.000 1.009 379 F CB 0.704 39.676 39.000 -0.046 0.000 1.276 379 F HN -0.098 nan 8.300 nan 0.000 0.492 380 D N 0.602 121.125 120.400 0.205 0.000 2.424 380 D HA 0.081 4.721 4.640 0.000 0.000 0.244 380 D C -0.059 176.302 176.300 0.101 0.000 1.134 380 D CA 0.605 54.667 54.000 0.103 0.000 0.881 380 D CB 0.443 41.266 40.800 0.037 0.000 1.191 380 D HN 0.454 nan 8.370 nan 0.000 0.445 381 Q N 2.364 122.218 119.800 0.090 0.000 2.452 381 Q HA -0.314 4.026 4.340 0.000 0.000 0.248 381 Q C 0.496 176.605 176.000 0.181 0.000 0.874 381 Q CA 0.936 56.815 55.803 0.127 0.000 1.208 381 Q CB -2.433 26.363 28.738 0.096 0.000 1.569 381 Q HN 1.055 nan 8.270 nan 0.000 0.579 382 A N -1.577 121.335 122.820 0.154 0.000 2.640 382 A HA -0.101 4.219 4.320 0.000 0.000 0.300 382 A C -0.252 177.401 177.584 0.115 0.000 1.499 382 A CA 1.876 53.968 52.037 0.092 0.000 0.759 382 A CB -2.092 16.927 19.000 0.031 0.000 1.048 382 A HN 0.609 nan 8.150 nan 0.000 0.450 383 W N -0.951 120.321 121.300 -0.048 0.000 3.129 383 W HA 0.577 5.238 4.660 0.000 0.000 0.333 383 W C -1.158 175.210 176.519 -0.251 0.000 1.141 383 W CA -0.303 56.990 57.345 -0.087 0.000 1.224 383 W CB 1.574 31.070 29.460 0.060 0.000 1.393 383 W HN 0.763 nan 8.180 nan 0.000 0.499 384 V N 6.792 125.892 119.914 -1.357 0.000 2.735 384 V HA 0.448 4.568 4.120 0.000 0.000 0.310 384 V C -0.883 174.064 176.094 -1.912 0.000 1.061 384 V CA -0.889 60.443 62.300 -1.612 0.000 0.913 384 V CB 1.854 32.667 31.823 -1.684 0.000 1.005 384 V HN 0.555 nan 8.190 nan 0.000 0.428 385 N N 5.106 122.912 118.700 -1.490 0.000 2.431 385 N HA 0.279 5.019 4.740 0.000 0.000 0.265 385 N C -0.713 174.471 175.510 -0.543 0.000 1.184 385 N CA 0.510 53.083 53.050 -0.794 0.000 0.943 385 N CB 0.607 38.918 38.487 -0.293 0.000 1.080 385 N HN 0.879 nan 8.380 nan 0.000 0.477 386 Q N 2.059 121.595 119.800 -0.440 0.000 2.403 386 Q HA 0.121 4.461 4.340 0.000 0.000 0.267 386 Q C -1.508 174.200 176.000 -0.488 0.000 0.991 386 Q CA -0.860 54.646 55.803 -0.494 0.000 0.906 386 Q CB 1.122 29.475 28.738 -0.641 0.000 1.422 386 Q HN 0.643 nan 8.270 nan 0.000 0.400 387 Q N 1.924 121.526 119.800 -0.331 0.000 2.293 387 Q HA 0.259 4.599 4.340 0.000 0.000 0.251 387 Q C -0.959 174.897 176.000 -0.241 0.000 0.930 387 Q CA 0.176 55.883 55.803 -0.160 0.000 0.893 387 Q CB 0.796 29.523 28.738 -0.017 0.000 1.215 387 Q HN 0.743 nan 8.270 nan 0.000 0.425 388 Y N 1.447 121.825 120.300 0.130 0.000 2.585 388 Y HA 0.299 4.849 4.550 0.000 0.000 0.272 388 Y C 0.180 176.117 175.900 0.062 0.000 1.119 388 Y CA -0.512 57.641 58.100 0.088 0.000 1.255 388 Y CB 0.817 39.327 38.460 0.084 0.000 1.284 388 Y HN 0.477 nan 8.280 nan 0.000 0.499 389 L N 3.124 124.476 121.223 0.215 0.000 2.461 389 L HA 0.177 4.517 4.340 0.000 0.000 0.272 389 L C -2.141 174.792 176.870 0.104 0.000 1.197 389 L CA -1.772 53.157 54.840 0.148 0.000 0.836 389 L CB 0.399 42.533 42.059 0.124 0.000 1.105 389 L HN -0.129 nan 8.230 nan 0.000 0.477 390 P HA 0.016 nan 4.420 nan 0.000 0.270 390 P C -0.221 177.115 177.300 0.060 0.000 1.223 390 P CA -0.287 62.852 63.100 0.064 0.000 0.785 390 P CB 0.505 32.239 31.700 0.058 0.000 0.923 391 D N 1.203 121.634 120.400 0.051 0.000 2.133 391 D HA -0.187 4.453 4.640 0.000 0.000 0.195 391 D C 1.498 177.820 176.300 0.036 0.000 0.997 391 D CA 1.655 55.680 54.000 0.042 0.000 0.840 391 D CB -0.289 40.532 40.800 0.036 0.000 0.947 391 D HN 0.465 nan 8.370 nan 0.000 0.452 392 K N -0.189 120.233 120.400 0.038 0.000 2.147 392 K HA -0.004 4.316 4.320 0.000 0.000 0.205 392 K C 1.444 178.069 176.600 0.041 0.000 1.049 392 K CA 0.558 56.867 56.287 0.036 0.000 0.936 392 K CB 0.049 32.571 32.500 0.036 0.000 0.722 392 K HN 0.187 nan 8.250 nan 0.000 0.446 393 L N 1.571 122.826 121.223 0.052 0.000 2.872 393 L HA 0.084 4.424 4.340 0.000 0.000 0.245 393 L C 1.713 178.601 176.870 0.030 0.000 1.211 393 L CA -0.316 54.557 54.840 0.055 0.000 1.013 393 L CB 0.191 42.314 42.059 0.107 0.000 1.326 393 L HN 0.027 nan 8.230 nan 0.000 0.525 394 K N -0.072 120.346 120.400 0.029 0.000 2.280 394 K HA -0.132 4.189 4.320 0.000 0.000 0.202 394 K C 0.616 177.220 176.600 0.007 0.000 1.047 394 K CA 1.431 57.734 56.287 0.027 0.000 0.942 394 K CB -0.029 32.487 32.500 0.028 0.000 0.739 394 K HN 0.291 nan 8.250 nan 0.000 0.457 395 N N 0.889 119.583 118.700 -0.011 0.000 2.203 395 N HA 0.125 4.865 4.740 0.000 0.000 0.207 395 N C -0.319 175.148 175.510 -0.072 0.000 1.130 395 N CA 0.279 53.314 53.050 -0.026 0.000 0.861 395 N CB 0.782 39.261 38.487 -0.014 0.000 1.005 395 N HN 0.290 nan 8.380 nan 0.000 0.507 396 A N 0.807 123.548 122.820 -0.131 0.000 2.477 396 A HA 0.222 4.542 4.320 0.000 0.000 0.246 396 A C 0.158 177.508 177.584 -0.390 0.000 1.078 396 A CA 0.165 52.006 52.037 -0.326 0.000 0.770 396 A CB 0.368 19.062 19.000 -0.509 0.000 1.011 396 A HN 0.184 nan 8.150 nan 0.000 0.494 397 Q N 1.141 120.712 119.800 -0.381 0.000 2.327 397 Q HA 0.439 4.779 4.340 0.000 0.000 0.270 397 Q C -1.007 174.848 176.000 -0.243 0.000 1.022 397 Q CA -0.444 55.225 55.803 -0.223 0.000 0.773 397 Q CB 1.455 30.177 28.738 -0.027 0.000 1.251 397 Q HN 0.845 nan 8.270 nan 0.000 0.457 398 Y N 0.255 120.616 120.300 0.102 0.000 2.539 398 Y HA 0.065 4.615 4.550 0.000 0.000 0.284 398 Y C 0.230 176.176 175.900 0.077 0.000 1.134 398 Y CA -0.153 57.989 58.100 0.071 0.000 1.251 398 Y CB 0.356 38.855 38.460 0.065 0.000 1.260 398 Y HN 0.570 nan 8.280 nan 0.000 0.528 399 Y N 4.280 124.614 120.300 0.056 0.000 2.383 399 Y HA 0.332 4.882 4.550 0.000 0.000 0.344 399 Y C -0.399 175.339 175.900 -0.270 0.000 0.986 399 Y CA -1.604 56.412 58.100 -0.141 0.000 1.175 399 Y CB 0.190 38.486 38.460 -0.274 0.000 1.152 399 Y HN 0.160 nan 8.280 nan 0.000 0.511 400 Q N 8.340 127.788 119.800 -0.586 0.000 2.425 400 Q HA 0.418 4.758 4.340 0.000 0.000 0.254 400 Q C -2.876 172.625 176.000 -0.831 0.000 1.032 400 Q CA -2.308 53.141 55.803 -0.590 0.000 0.798 400 Q CB 1.500 30.113 28.738 -0.208 0.000 1.210 400 Q HN 0.445 nan 8.270 nan 0.000 0.491 401 P HA 0.002 nan 4.420 nan 0.000 0.266 401 P C -0.588 176.558 177.300 -0.257 0.000 1.195 401 P CA 0.171 62.807 63.100 -0.772 0.000 0.768 401 P CB 1.078 32.429 31.700 -0.582 0.000 0.838 402 K N 1.423 121.757 120.400 -0.110 0.000 2.245 402 K HA 0.292 4.612 4.320 0.000 0.000 0.234 402 K C 0.204 176.809 176.600 0.009 0.000 1.021 402 K CA -0.534 55.735 56.287 -0.029 0.000 0.898 402 K CB 0.884 33.383 32.500 -0.001 0.000 1.163 402 K HN 0.444 nan 8.250 nan 0.000 0.459 403 D N -0.980 119.429 120.400 0.016 0.000 2.673 403 D HA -0.045 4.595 4.640 0.000 0.000 0.278 403 D C 0.805 177.120 176.300 0.025 0.000 1.393 403 D CA -0.121 53.894 54.000 0.025 0.000 0.805 403 D CB -0.158 40.655 40.800 0.020 0.000 1.110 403 D HN 0.542 nan 8.370 nan 0.000 0.476 404 T N -2.886 111.684 114.554 0.027 0.000 2.962 404 T HA 0.236 4.587 4.350 0.000 0.000 0.270 404 T C 1.106 175.824 174.700 0.029 0.000 1.088 404 T CA 0.736 62.850 62.100 0.023 0.000 1.127 404 T CB 0.101 68.981 68.868 0.020 0.000 0.883 404 T HN 0.254 nan 8.240 nan 0.000 0.493 405 G N -0.490 108.337 108.800 0.044 0.000 2.642 405 G HA2 0.510 4.470 3.960 0.000 0.000 0.293 405 G HA3 0.510 4.470 3.960 0.000 0.000 0.293 405 G C 0.076 175.019 174.900 0.071 0.000 1.341 405 G CA -0.950 44.184 45.100 0.055 0.000 0.916 405 G HN 0.023 nan 8.290 nan 0.000 0.474 406 K N -0.303 120.142 120.400 0.074 0.000 2.209 406 K HA -0.098 4.222 4.320 0.000 0.000 0.204 406 K C 1.606 178.254 176.600 0.080 0.000 1.048 406 K CA 1.049 57.375 56.287 0.065 0.000 0.940 406 K CB -0.057 32.477 32.500 0.057 0.000 0.729 406 K HN 0.542 nan 8.250 nan 0.000 0.451 407 Y N 1.760 122.068 120.300 0.013 0.000 2.184 407 Y HA -0.191 4.359 4.550 0.000 0.000 0.290 407 Y C 2.365 178.279 175.900 0.024 0.000 1.129 407 Y CA 1.604 59.714 58.100 0.015 0.000 1.144 407 Y CB 0.150 38.617 38.460 0.012 0.000 0.995 407 Y HN 0.057 nan 8.280 nan 0.000 0.513 408 E N -0.442 119.872 120.200 0.191 0.000 2.152 408 E HA -0.226 4.124 4.350 0.000 0.000 0.192 408 E C 2.076 178.704 176.600 0.047 0.000 0.983 408 E CA 0.841 57.317 56.400 0.126 0.000 0.818 408 E CB -0.025 29.765 29.700 0.150 0.000 0.758 408 E HN 0.605 nan 8.360 nan 0.000 0.467 409 Q N -0.134 119.686 119.800 0.034 0.000 2.077 409 Q HA -0.236 4.104 4.340 0.000 0.000 0.206 409 Q C 2.157 178.148 176.000 -0.015 0.000 0.989 409 Q CA 1.789 57.601 55.803 0.015 0.000 0.853 409 Q CB -0.190 28.556 28.738 0.014 0.000 0.907 409 Q HN 0.331 nan 8.270 nan 0.000 0.418 410 A N 0.411 123.189 122.820 -0.069 0.000 1.929 410 A HA -0.093 4.228 4.320 0.000 0.000 0.216 410 A C 2.031 179.542 177.584 -0.122 0.000 1.176 410 A CA 0.739 52.708 52.037 -0.112 0.000 0.628 410 A CB -0.484 18.408 19.000 -0.178 0.000 0.816 410 A HN 0.268 nan 8.150 nan 0.000 0.444 411 L N -0.677 120.464 121.223 -0.138 0.000 2.017 411 L HA -0.150 4.191 4.340 0.000 0.000 0.208 411 L C 2.856 179.733 176.870 0.011 0.000 1.073 411 L CA 1.318 56.116 54.840 -0.071 0.000 0.745 411 L CB -1.011 41.036 42.059 -0.020 0.000 0.894 411 L HN 0.500 nan 8.230 nan 0.000 0.432 412 G N -0.798 108.017 108.800 0.025 0.000 2.440 412 G HA2 -0.288 3.673 3.960 0.000 0.000 0.218 412 G HA3 -0.288 3.673 3.960 0.000 0.000 0.218 412 G C 1.490 176.428 174.900 0.063 0.000 1.154 412 G CA 0.478 45.588 45.100 0.017 0.000 0.767 412 G HN 0.385 nan 8.290 nan 0.000 0.552 413 Q N -0.785 119.044 119.800 0.049 0.000 2.124 413 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 413 Q C 2.579 178.541 176.000 -0.063 0.000 0.977 413 Q CA 1.544 57.365 55.803 0.030 0.000 0.850 413 Q CB -0.108 28.621 28.738 -0.015 0.000 0.901 413 Q HN 0.506 nan 8.270 nan 0.000 0.429 414 Q N -0.455 119.286 119.800 -0.098 0.000 2.123 414 Q HA -0.177 4.164 4.340 0.000 0.000 0.199 414 Q C 1.556 177.417 176.000 -0.233 0.000 0.966 414 Q CA 1.283 56.968 55.803 -0.196 0.000 0.845 414 Q CB -0.322 28.330 28.738 -0.143 0.000 0.907 414 Q HN 0.494 nan 8.270 nan 0.000 0.439 415 Y N -0.510 119.633 120.300 -0.261 0.000 2.165 415 Y HA -0.267 4.283 4.550 0.000 0.000 0.286 415 Y C 1.374 177.043 175.900 -0.385 0.000 1.155 415 Y CA 1.965 59.877 58.100 -0.314 0.000 1.164 415 Y CB -0.270 37.995 38.460 -0.326 0.000 0.978 415 Y HN 0.244 nan 8.280 nan 0.000 0.513 416 Y N -0.827 119.377 120.300 -0.160 0.000 2.395 416 Y HA -0.065 4.485 4.550 0.000 0.000 0.293 416 Y C 2.721 178.390 175.900 -0.385 0.000 1.123 416 Y CA 0.865 58.815 58.100 -0.250 0.000 1.227 416 Y CB -0.208 38.185 38.460 -0.112 0.000 1.012 416 Y HN -0.027 nan 8.280 nan 0.000 0.552 417 R N 0.869 121.143 120.500 -0.377 0.000 2.073 417 R HA -0.170 4.170 4.340 0.000 0.000 0.234 417 R C 1.958 177.535 176.300 -1.205 0.000 1.134 417 R CA 1.766 57.404 56.100 -0.770 0.000 0.952 417 R CB -0.440 29.331 30.300 -0.881 0.000 0.850 417 R HN 0.328 nan 8.270 nan 0.000 0.433 418 I N 1.026 120.965 120.570 -1.051 0.000 2.208 418 I HA -0.302 3.868 4.170 0.000 0.000 0.245 418 I C 2.291 178.153 176.117 -0.425 0.000 1.097 418 I CA 1.425 62.215 61.300 -0.849 0.000 1.363 418 I CB -0.195 37.462 38.000 -0.571 0.000 1.051 418 I HN 0.162 nan 8.210 nan 0.000 0.413 419 K N 0.583 120.752 120.400 -0.384 0.000 2.097 419 K HA -0.189 4.131 4.320 0.000 0.000 0.206 419 K C 2.002 178.539 176.600 -0.104 0.000 1.049 419 K CA 1.452 57.617 56.287 -0.204 0.000 0.933 419 K CB -0.170 32.216 32.500 -0.190 0.000 0.717 419 K HN 0.408 nan 8.250 nan 0.000 0.442 420 E N -0.359 119.745 120.200 -0.161 0.000 2.106 420 E HA -0.165 4.185 4.350 0.000 0.000 0.192 420 E C 1.808 178.447 176.600 0.066 0.000 0.984 420 E CA 0.838 57.194 56.400 -0.072 0.000 0.806 420 E CB -0.016 29.612 29.700 -0.120 0.000 0.750 420 E HN 0.349 nan 8.360 nan 0.000 0.458 421 W N 1.391 122.596 121.300 -0.157 0.000 2.363 421 W HA -0.068 4.592 4.660 0.000 0.000 0.296 421 W C 1.712 178.259 176.519 0.046 0.000 1.212 421 W CA 0.709 57.965 57.345 -0.148 0.000 1.260 421 W CB -0.440 28.697 29.460 -0.538 0.000 1.131 421 W HN 0.027 nan 8.180 nan 0.000 0.530 422 K N -0.084 120.487 120.400 0.285 0.000 2.432 422 K HA -0.040 4.280 4.320 0.000 0.000 0.196 422 K C 0.581 177.277 176.600 0.159 0.000 1.038 422 K CA 0.576 57.031 56.287 0.281 0.000 0.986 422 K CB 0.052 32.696 32.500 0.240 0.000 0.782 422 K HN 0.189 nan 8.250 nan 0.000 0.485 423 E N 0.000 120.272 120.200 0.119 0.000 2.725 423 E HA 0.000 4.350 4.350 0.000 0.000 0.291 423 E CA 0.000 56.447 56.400 0.078 0.000 0.976 423 E CB 0.000 29.729 29.700 0.048 0.000 0.812 423 E HN 0.000 nan 8.360 nan 0.000 0.440