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_O DATA FIRST_RESID 237 DATA SEQUENCE GDAHYDVISA FQKSIRGSDV DAALHYLARL VEAGDLASIC RRLMVIGYED DATA SEQUENCE IGLGNPAAAA RTVNAVLAAE KLGLPEARIP LADVVVDLCL SPKSNSAYMA DATA SEQUENCE LDAALADIRE GKAGDVPDHL RDSHYXXXXX XXRGVGYQYP HHFDQAWVNQ DATA SEQUENCE QYLPDKLKNA QYYQPKDTGK YEQALGQQYY RIKEWKE 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 237 G HA2 0.000 nan 3.960 nan 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G C 0.000 174.893 174.900 -0.012 0.000 0.946 237 G CA 0.000 45.101 45.100 0.001 0.000 0.502 238 D N 0.952 121.342 120.400 -0.016 0.000 2.348 238 D HA 0.557 5.197 4.640 -0.000 0.000 0.249 238 D C 1.007 177.237 176.300 -0.117 0.000 1.110 238 D CA 0.127 54.094 54.000 -0.054 0.000 0.967 238 D CB 1.956 42.734 40.800 -0.036 0.000 1.139 238 D HN 0.602 nan 8.370 nan 0.000 0.466 239 A N 0.789 123.470 122.820 -0.231 0.000 2.498 239 A HA -0.065 4.255 4.320 -0.000 0.000 0.239 239 A C 1.063 178.412 177.584 -0.391 0.000 1.068 239 A CA 0.193 51.968 52.037 -0.437 0.000 0.766 239 A CB 0.115 18.534 19.000 -0.969 0.000 1.003 239 A HN 0.792 nan 8.150 nan 0.000 0.497 240 H N 1.697 120.557 119.070 -0.350 0.000 2.352 240 H HA -0.258 4.298 4.556 -0.000 0.000 0.299 240 H C 1.484 176.737 175.328 -0.126 0.000 1.097 240 H CA 3.099 59.040 56.048 -0.179 0.000 1.311 240 H CB -0.366 29.344 29.762 -0.085 0.000 1.377 240 H HN 0.917 nan 8.280 nan 0.000 0.504 241 Y N -1.784 118.519 120.300 0.005 0.000 2.352 241 Y HA -0.037 4.513 4.550 -0.000 0.000 0.292 241 Y C 1.656 177.504 175.900 -0.086 0.000 1.136 241 Y CA 0.691 58.764 58.100 -0.045 0.000 1.227 241 Y CB -0.274 38.199 38.460 0.021 0.000 0.991 241 Y HN 0.111 nan 8.280 nan 0.000 0.545 242 D N 0.792 121.138 120.400 -0.090 0.000 2.137 242 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 242 D C 2.342 178.558 176.300 -0.140 0.000 0.970 242 D CA 1.344 55.317 54.000 -0.045 0.000 0.837 242 D CB -0.152 40.597 40.800 -0.085 0.000 0.981 242 D HN 0.344 nan 8.370 nan 0.000 0.475 243 V N 1.493 121.291 119.914 -0.193 0.000 2.427 243 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 243 V C 2.431 178.390 176.094 -0.226 0.000 1.051 243 V CA 0.808 62.981 62.300 -0.211 0.000 1.048 243 V CB -0.197 31.532 31.823 -0.157 0.000 0.666 243 V HN 0.168 nan 8.190 nan 0.000 0.456 244 I N 0.395 120.814 120.570 -0.252 0.000 2.163 244 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 244 I C 2.720 178.820 176.117 -0.029 0.000 1.085 244 I CA 2.106 63.325 61.300 -0.135 0.000 1.347 244 I CB -1.261 36.635 38.000 -0.175 0.000 1.044 244 I HN 0.403 nan 8.210 nan 0.000 0.408 245 S N 0.311 115.970 115.700 -0.068 0.000 2.368 245 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 245 S C 2.229 176.747 174.600 -0.136 0.000 1.029 245 S CA 1.348 59.510 58.200 -0.063 0.000 0.988 245 S CB -0.146 63.036 63.200 -0.028 0.000 0.838 245 S HN 0.458 nan 8.310 nan 0.000 0.462 246 A N 0.727 123.380 122.820 -0.277 0.000 1.898 246 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 246 A C 1.947 179.275 177.584 -0.427 0.000 1.181 246 A CA 1.515 53.235 52.037 -0.529 0.000 0.620 246 A CB -1.087 17.235 19.000 -1.132 0.000 0.819 246 A HN 0.643 nan 8.150 nan 0.000 0.442 247 F N 0.798 120.487 119.950 -0.435 0.000 2.091 247 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 247 F C 2.457 178.219 175.800 -0.064 0.000 1.103 247 F CA 2.306 60.237 58.000 -0.115 0.000 1.228 247 F CB -0.711 38.246 39.000 -0.072 0.000 0.984 247 F HN 0.434 nan 8.300 nan 0.000 0.477 248 Q N 0.303 119.984 119.800 -0.198 0.000 2.046 248 Q HA -0.218 4.122 4.340 -0.000 0.000 0.200 248 Q C 2.215 178.091 176.000 -0.206 0.000 0.975 248 Q CA 2.022 57.660 55.803 -0.275 0.000 0.836 248 Q CB -0.196 28.454 28.738 -0.147 0.000 0.896 248 Q HN 0.416 nan 8.270 nan 0.000 0.428 249 K N -0.117 120.203 120.400 -0.134 0.000 2.097 249 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 249 K C 2.264 178.827 176.600 -0.061 0.000 1.049 249 K CA 1.490 57.724 56.287 -0.088 0.000 0.933 249 K CB 0.001 32.461 32.500 -0.067 0.000 0.717 249 K HN 0.125 nan 8.250 nan 0.000 0.442 250 S N 1.194 116.872 115.700 -0.038 0.000 2.356 250 S HA -0.092 4.378 4.470 -0.000 0.000 0.223 250 S C 1.980 176.556 174.600 -0.039 0.000 1.032 250 S CA 1.053 59.270 58.200 0.029 0.000 1.005 250 S CB -0.224 63.088 63.200 0.186 0.000 0.867 250 S HN 0.195 nan 8.310 nan 0.000 0.449 251 I N 1.288 121.772 120.570 -0.144 0.000 2.142 251 I HA -0.194 3.976 4.170 -0.000 0.000 0.240 251 I C 2.766 178.808 176.117 -0.125 0.000 1.078 251 I CA 1.222 62.418 61.300 -0.173 0.000 1.343 251 I CB -0.381 37.426 38.000 -0.320 0.000 1.046 251 I HN 0.213 nan 8.210 nan 0.000 0.405 252 R N 1.182 121.603 120.500 -0.132 0.000 2.119 252 R HA -0.192 4.147 4.340 -0.000 0.000 0.246 252 R C 1.943 178.210 176.300 -0.056 0.000 1.146 252 R CA 1.866 57.910 56.100 -0.092 0.000 0.962 252 R CB -0.490 29.755 30.300 -0.092 0.000 0.863 252 R HN 0.456 nan 8.270 nan 0.000 0.442 253 G N -1.468 107.306 108.800 -0.044 0.000 3.088 253 G HA2 0.014 3.974 3.960 -0.000 0.000 0.212 253 G HA3 0.014 3.974 3.960 -0.000 0.000 0.212 253 G C 0.184 175.076 174.900 -0.013 0.000 1.173 253 G CA 0.402 45.490 45.100 -0.020 0.000 0.779 253 G HN 0.306 nan 8.290 nan 0.000 0.540 254 S N -0.407 115.279 115.700 -0.024 0.000 3.490 254 S HA -0.174 4.296 4.470 -0.000 0.000 0.301 254 S C 0.040 174.637 174.600 -0.004 0.000 1.233 254 S CA 0.855 59.044 58.200 -0.018 0.000 0.914 254 S CB -1.060 62.132 63.200 -0.014 0.000 1.047 254 S HN 0.603 nan 8.310 nan 0.000 0.602 255 D N 1.153 121.557 120.400 0.008 0.000 2.467 255 D HA 0.431 5.071 4.640 -0.000 0.000 0.220 255 D C 1.153 177.474 176.300 0.035 0.000 1.103 255 D CA -0.235 53.781 54.000 0.026 0.000 0.886 255 D CB 1.122 41.950 40.800 0.046 0.000 1.025 255 D HN 0.091 nan 8.370 nan 0.000 0.514 256 V N 3.637 123.565 119.914 0.024 0.000 2.287 256 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 256 V C 1.835 177.956 176.094 0.046 0.000 1.053 256 V CA 1.524 63.841 62.300 0.030 0.000 1.027 256 V CB -0.171 31.663 31.823 0.018 0.000 0.646 256 V HN 0.531 nan 8.190 nan 0.000 0.447 257 D N 0.257 120.677 120.400 0.033 0.000 2.149 257 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 257 D C 2.229 178.550 176.300 0.035 0.000 0.972 257 D CA 1.547 55.562 54.000 0.025 0.000 0.835 257 D CB -0.129 40.672 40.800 0.002 0.000 0.966 257 D HN 0.458 nan 8.370 nan 0.000 0.476 258 A N 1.490 124.341 122.820 0.052 0.000 1.873 258 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 258 A C 2.380 180.075 177.584 0.186 0.000 1.186 258 A CA 2.038 54.122 52.037 0.079 0.000 0.616 258 A CB -0.732 18.368 19.000 0.168 0.000 0.823 258 A HN 0.219 nan 8.150 nan 0.000 0.442 259 A N -0.193 122.762 122.820 0.225 0.000 1.883 259 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 259 A C 2.186 179.966 177.584 0.327 0.000 1.186 259 A CA 1.667 53.889 52.037 0.308 0.000 0.624 259 A CB -0.690 18.389 19.000 0.132 0.000 0.822 259 A HN 0.480 nan 8.150 nan 0.000 0.444 260 L N -1.538 119.789 121.223 0.173 0.000 2.093 260 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 260 L C 2.631 179.527 176.870 0.044 0.000 1.085 260 L CA 1.663 56.569 54.840 0.110 0.000 0.755 260 L CB -0.631 41.469 42.059 0.068 0.000 0.904 260 L HN 0.723 nan 8.230 nan 0.000 0.435 261 H N -0.565 118.454 119.070 -0.084 0.000 2.321 261 H HA -0.230 4.326 4.556 -0.000 0.000 0.300 261 H C 2.009 177.204 175.328 -0.222 0.000 1.087 261 H CA 2.027 57.946 56.048 -0.214 0.000 1.319 261 H CB -0.234 29.298 29.762 -0.383 0.000 1.379 261 H HN 0.228 nan 8.280 nan 0.000 0.501 262 Y N -0.472 119.699 120.300 -0.216 0.000 2.314 262 Y HA -0.068 4.482 4.550 -0.000 0.000 0.293 262 Y C 2.469 178.154 175.900 -0.358 0.000 1.129 262 Y CA 0.897 58.834 58.100 -0.272 0.000 1.201 262 Y CB -0.677 37.814 38.460 0.051 0.000 0.999 262 Y HN 0.286 nan 8.280 nan 0.000 0.541 263 L N 0.457 121.578 121.223 -0.169 0.000 2.042 263 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 263 L C 2.343 179.066 176.870 -0.244 0.000 1.076 263 L CA 2.074 56.688 54.840 -0.376 0.000 0.749 263 L CB -1.134 40.860 42.059 -0.109 0.000 0.893 263 L HN 0.128 nan 8.230 nan 0.000 0.432 264 A N -0.590 122.124 122.820 -0.175 0.000 1.933 264 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 264 A C 2.373 179.862 177.584 -0.158 0.000 1.175 264 A CA 1.450 53.403 52.037 -0.139 0.000 0.628 264 A CB -0.532 18.411 19.000 -0.094 0.000 0.814 264 A HN 0.464 nan 8.150 nan 0.000 0.444 265 R N -0.509 119.852 120.500 -0.232 0.000 2.083 265 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 265 R C 2.103 178.330 176.300 -0.120 0.000 1.137 265 R CA 1.611 57.605 56.100 -0.175 0.000 0.951 265 R CB -0.834 29.348 30.300 -0.198 0.000 0.851 265 R HN 0.585 nan 8.270 nan 0.000 0.434 266 L N 0.096 121.218 121.223 -0.168 0.000 2.056 266 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 266 L C 2.570 179.383 176.870 -0.096 0.000 1.078 266 L CA 0.767 55.525 54.840 -0.137 0.000 0.749 266 L CB -0.535 41.364 42.059 -0.267 0.000 0.901 266 L HN -0.051 nan 8.230 nan 0.000 0.433 267 V N -0.200 119.642 119.914 -0.119 0.000 2.332 267 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 267 V C 2.596 178.658 176.094 -0.054 0.000 1.055 267 V CA 1.723 63.975 62.300 -0.080 0.000 1.038 267 V CB -0.435 31.341 31.823 -0.078 0.000 0.651 267 V HN 0.446 nan 8.190 nan 0.000 0.450 268 E N 0.017 120.184 120.200 -0.055 0.000 2.106 268 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 268 E C 2.359 178.941 176.600 -0.030 0.000 0.984 268 E CA 1.384 57.760 56.400 -0.039 0.000 0.806 268 E CB -0.424 29.253 29.700 -0.038 0.000 0.750 268 E HN 0.587 nan 8.360 nan 0.000 0.458 269 A N 0.134 122.938 122.820 -0.026 0.000 1.972 269 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 269 A C 1.931 179.498 177.584 -0.027 0.000 1.169 269 A CA 2.038 54.065 52.037 -0.017 0.000 0.635 269 A CB -0.424 18.583 19.000 0.013 0.000 0.810 269 A HN 0.370 nan 8.150 nan 0.000 0.446 270 G N -1.468 107.315 108.800 -0.029 0.000 2.159 270 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.227 270 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.227 270 G C -0.082 174.798 174.900 -0.034 0.000 0.986 270 G CA 0.378 45.459 45.100 -0.031 0.000 0.651 270 G HN 0.551 nan 8.290 nan 0.000 0.523 271 D N 0.725 121.103 120.400 -0.036 0.000 2.500 271 D HA 0.439 5.079 4.640 -0.000 0.000 0.219 271 D C 1.571 177.863 176.300 -0.013 0.000 1.137 271 D CA -0.604 53.373 54.000 -0.039 0.000 0.946 271 D CB 0.651 41.400 40.800 -0.085 0.000 1.022 271 D HN 0.117 nan 8.370 nan 0.000 0.518 272 L N 4.029 125.244 121.223 -0.014 0.000 2.093 272 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 272 L C 1.994 178.867 176.870 0.006 0.000 1.085 272 L CA 1.915 56.750 54.840 -0.008 0.000 0.755 272 L CB -0.427 41.627 42.059 -0.009 0.000 0.904 272 L HN 0.352 nan 8.230 nan 0.000 0.435 273 A N -1.654 121.170 122.820 0.007 0.000 1.969 273 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 273 A C 2.498 180.102 177.584 0.033 0.000 1.169 273 A CA 1.708 53.755 52.037 0.017 0.000 0.635 273 A CB -0.954 18.052 19.000 0.010 0.000 0.810 273 A HN 0.525 nan 8.150 nan 0.000 0.445 274 S N -0.256 115.467 115.700 0.037 0.000 2.355 274 S HA -0.121 4.349 4.470 -0.000 0.000 0.222 274 S C 1.905 176.557 174.600 0.087 0.000 1.031 274 S CA 1.409 59.656 58.200 0.079 0.000 0.993 274 S CB -0.508 62.760 63.200 0.113 0.000 0.859 274 S HN 0.502 nan 8.310 nan 0.000 0.453 275 I N 1.109 121.709 120.570 0.051 0.000 2.163 275 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 275 I C 2.600 178.763 176.117 0.078 0.000 1.085 275 I CA 1.127 62.437 61.300 0.018 0.000 1.347 275 I CB -0.732 37.232 38.000 -0.059 0.000 1.044 275 I HN 0.406 nan 8.210 nan 0.000 0.408 276 C N 0.602 119.938 119.300 0.059 0.000 2.398 276 C HA -0.185 4.275 4.460 -0.000 0.000 0.276 276 C C 2.961 178.000 174.990 0.082 0.000 1.222 276 C CA 0.985 60.043 59.018 0.067 0.000 1.746 276 C CB -1.308 26.459 27.740 0.046 0.000 2.039 276 C HN 0.418 nan 8.230 nan 0.000 0.470 277 R N 0.184 120.731 120.500 0.079 0.000 2.081 277 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 277 R C 2.499 178.856 176.300 0.095 0.000 1.131 277 R CA 1.053 57.201 56.100 0.080 0.000 0.960 277 R CB -0.217 30.125 30.300 0.069 0.000 0.856 277 R HN 0.535 nan 8.270 nan 0.000 0.436 278 R N 0.726 121.300 120.500 0.123 0.000 2.075 278 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 278 R C 2.341 178.722 176.300 0.136 0.000 1.126 278 R CA 0.925 57.113 56.100 0.146 0.000 0.963 278 R CB -0.847 29.593 30.300 0.233 0.000 0.858 278 R HN 0.287 nan 8.270 nan 0.000 0.435 279 L N 0.409 121.743 121.223 0.184 0.000 2.046 279 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 279 L C 2.593 179.482 176.870 0.032 0.000 1.077 279 L CA 1.332 56.243 54.840 0.119 0.000 0.747 279 L CB -0.212 41.942 42.059 0.158 0.000 0.896 279 L HN 0.182 nan 8.230 nan 0.000 0.432 280 M N -1.572 118.070 119.600 0.070 0.000 2.159 280 M HA -0.209 4.271 4.480 -0.000 0.000 0.263 280 M C 2.190 178.590 176.300 0.167 0.000 1.063 280 M CA 1.322 56.688 55.300 0.111 0.000 1.110 280 M CB -0.213 32.490 32.600 0.173 0.000 1.374 280 M HN 0.088 nan 8.290 nan 0.000 0.411 281 V N 0.691 120.668 119.914 0.105 0.000 2.343 281 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 281 V C 2.126 178.210 176.094 -0.016 0.000 1.051 281 V CA 1.800 64.137 62.300 0.062 0.000 1.036 281 V CB -0.463 31.374 31.823 0.024 0.000 0.654 281 V HN 0.413 nan 8.190 nan 0.000 0.451 282 I N 0.495 121.026 120.570 -0.064 0.000 2.202 282 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 282 I C 2.619 178.648 176.117 -0.148 0.000 1.091 282 I CA 1.697 62.912 61.300 -0.143 0.000 1.368 282 I CB -0.985 36.884 38.000 -0.219 0.000 1.058 282 I HN 0.382 nan 8.210 nan 0.000 0.410 283 G N -0.022 108.681 108.800 -0.163 0.000 2.442 283 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 283 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 283 G C 1.459 176.195 174.900 -0.273 0.000 1.141 283 G CA 0.847 45.794 45.100 -0.253 0.000 0.763 283 G HN 0.299 nan 8.290 nan 0.000 0.554 284 Y N 0.055 120.308 120.300 -0.078 0.000 2.365 284 Y HA 0.153 4.703 4.550 -0.000 0.000 0.293 284 Y C 2.634 178.478 175.900 -0.092 0.000 1.119 284 Y CA 0.954 59.014 58.100 -0.067 0.000 1.203 284 Y CB -0.020 38.413 38.460 -0.046 0.000 1.026 284 Y HN 0.305 nan 8.280 nan 0.000 0.549 285 E N 0.028 120.208 120.200 -0.035 0.000 2.033 285 E HA -0.159 4.191 4.350 -0.000 0.000 0.189 285 E C 0.968 177.461 176.600 -0.178 0.000 0.979 285 E CA 1.445 57.694 56.400 -0.252 0.000 0.802 285 E CB 0.105 29.495 29.700 -0.517 0.000 0.763 285 E HN 0.379 nan 8.360 nan 0.000 0.449 286 D N -0.578 119.733 120.400 -0.147 0.000 2.388 286 D HA 0.043 4.683 4.640 -0.000 0.000 0.208 286 D C 1.679 177.937 176.300 -0.071 0.000 1.035 286 D CA 0.256 54.191 54.000 -0.109 0.000 0.875 286 D CB 0.508 41.230 40.800 -0.130 0.000 0.984 286 D HN 0.189 nan 8.370 nan 0.000 0.508 287 I N 0.451 120.972 120.570 -0.083 0.000 2.726 287 I HA 0.139 4.309 4.170 -0.000 0.000 0.243 287 I C 1.948 178.040 176.117 -0.042 0.000 1.082 287 I CA 1.003 62.258 61.300 -0.074 0.000 1.447 287 I CB -0.636 37.296 38.000 -0.113 0.000 1.250 287 I HN 0.089 nan 8.210 nan 0.000 0.453 288 G N 1.051 109.823 108.800 -0.047 0.000 2.629 288 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.313 288 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.313 288 G C 1.029 175.934 174.900 0.009 0.000 1.217 288 G CA 0.730 45.844 45.100 0.024 0.000 0.994 288 G HN 0.339 nan 8.290 nan 0.000 0.549 289 L N 2.471 123.727 121.223 0.055 0.000 2.465 289 L HA 0.169 4.509 4.340 -0.000 0.000 0.224 289 L C 3.135 180.052 176.870 0.079 0.000 1.145 289 L CA 1.087 55.974 54.840 0.077 0.000 0.834 289 L CB -0.724 41.426 42.059 0.151 0.000 0.944 289 L HN 0.676 nan 8.230 nan 0.000 0.451 290 G N 0.001 108.828 108.800 0.045 0.000 2.442 290 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 290 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 290 G C 0.767 175.669 174.900 0.004 0.000 1.141 290 G CA 0.648 45.768 45.100 0.033 0.000 0.763 290 G HN 0.361 nan 8.290 nan 0.000 0.554 291 N N -0.833 117.836 118.700 -0.052 0.000 2.839 291 N HA 0.234 4.974 4.740 -0.000 0.000 0.230 291 N C -2.316 173.092 175.510 -0.169 0.000 1.388 291 N CA -1.241 51.748 53.050 -0.101 0.000 0.747 291 N CB 1.580 40.022 38.487 -0.076 0.000 1.411 291 N HN -0.188 nan 8.380 nan 0.000 0.556 292 P HA -0.097 nan 4.420 nan 0.000 0.216 292 P C 1.108 178.284 177.300 -0.205 0.000 1.150 292 P CA 1.378 64.322 63.100 -0.260 0.000 0.843 292 P CB 0.389 31.803 31.700 -0.476 0.000 0.787 293 A N -0.034 122.661 122.820 -0.209 0.000 1.902 293 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 293 A C 2.349 179.861 177.584 -0.120 0.000 1.181 293 A CA 2.134 54.091 52.037 -0.134 0.000 0.623 293 A CB -1.593 17.345 19.000 -0.104 0.000 0.818 293 A HN 0.199 nan 8.150 nan 0.000 0.443 294 A N -0.166 122.577 122.820 -0.128 0.000 1.933 294 A HA 0.169 4.489 4.320 -0.000 0.000 0.218 294 A C 2.493 179.963 177.584 -0.190 0.000 1.175 294 A CA 2.050 54.010 52.037 -0.128 0.000 0.628 294 A CB -0.982 17.953 19.000 -0.109 0.000 0.814 294 A HN 1.044 nan 8.150 nan 0.000 0.444 295 A N -0.075 122.587 122.820 -0.263 0.000 1.902 295 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 295 A C 2.502 179.772 177.584 -0.524 0.000 1.181 295 A CA 2.133 53.870 52.037 -0.499 0.000 0.623 295 A CB -1.012 17.635 19.000 -0.589 0.000 0.818 295 A HN 1.068 nan 8.150 nan 0.000 0.443 296 A N -0.377 122.295 122.820 -0.247 0.000 1.930 296 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 296 A C 2.177 179.725 177.584 -0.060 0.000 1.175 296 A CA 1.335 53.331 52.037 -0.069 0.000 0.627 296 A CB -0.446 18.550 19.000 -0.006 0.000 0.815 296 A HN 0.527 nan 8.150 nan 0.000 0.443 297 R N -0.314 120.135 120.500 -0.086 0.000 2.237 297 R HA -0.083 4.257 4.340 -0.000 0.000 0.219 297 R C 2.226 178.494 176.300 -0.054 0.000 1.080 297 R CA 1.484 57.550 56.100 -0.056 0.000 0.995 297 R CB -0.545 29.722 30.300 -0.055 0.000 0.875 297 R HN 0.800 nan 8.270 nan 0.000 0.462 298 T N -2.039 112.459 114.554 -0.093 0.000 2.867 298 T HA -0.044 4.306 4.350 -0.000 0.000 0.268 298 T C 1.985 176.679 174.700 -0.010 0.000 1.057 298 T CA 0.964 63.025 62.100 -0.065 0.000 1.136 298 T CB -0.270 68.527 68.868 -0.118 0.000 0.874 298 T HN -0.051 nan 8.240 nan 0.000 0.466 299 V N 2.672 122.593 119.914 0.011 0.000 2.307 299 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 299 V C 2.609 178.722 176.094 0.031 0.000 1.045 299 V CA 2.062 64.394 62.300 0.053 0.000 1.024 299 V CB -1.142 30.740 31.823 0.097 0.000 0.651 299 V HN 0.440 nan 8.190 nan 0.000 0.449 300 N N 1.083 119.794 118.700 0.018 0.000 2.036 300 N HA -0.193 4.547 4.740 -0.000 0.000 0.195 300 N C 1.881 177.397 175.510 0.010 0.000 1.037 300 N CA 1.864 54.921 53.050 0.011 0.000 0.855 300 N CB -0.639 37.850 38.487 0.003 0.000 1.033 300 N HN 0.483 nan 8.380 nan 0.000 0.423 301 A N 0.332 123.155 122.820 0.005 0.000 1.908 301 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 301 A C 2.398 179.991 177.584 0.015 0.000 1.181 301 A CA 1.519 53.561 52.037 0.008 0.000 0.627 301 A CB -0.939 18.064 19.000 0.005 0.000 0.818 301 A HN 0.142 nan 8.150 nan 0.000 0.445 302 V N 0.002 119.929 119.914 0.022 0.000 2.358 302 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 302 V C 2.561 178.669 176.094 0.023 0.000 1.047 302 V CA 1.851 64.167 62.300 0.028 0.000 1.035 302 V CB -0.686 31.160 31.823 0.040 0.000 0.658 302 V HN 0.570 nan 8.190 nan 0.000 0.452 303 L N 0.026 121.262 121.223 0.022 0.000 2.046 303 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 303 L C 2.727 179.605 176.870 0.013 0.000 1.077 303 L CA 1.649 56.500 54.840 0.018 0.000 0.747 303 L CB -0.817 41.253 42.059 0.018 0.000 0.896 303 L HN 0.366 nan 8.230 nan 0.000 0.432 304 A N 0.038 122.865 122.820 0.012 0.000 1.877 304 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 304 A C 2.565 180.154 177.584 0.008 0.000 1.186 304 A CA 1.715 53.758 52.037 0.008 0.000 0.620 304 A CB -0.779 18.225 19.000 0.007 0.000 0.822 304 A HN 0.394 nan 8.150 nan 0.000 0.443 305 A N -0.143 122.682 122.820 0.010 0.000 1.892 305 A HA -0.247 4.072 4.320 -0.000 0.000 0.218 305 A C 1.919 179.506 177.584 0.007 0.000 1.188 305 A CA 1.914 53.956 52.037 0.008 0.000 0.631 305 A CB -0.671 18.336 19.000 0.011 0.000 0.822 305 A HN 0.653 nan 8.150 nan 0.000 0.447 306 E N -0.365 119.840 120.200 0.009 0.000 2.058 306 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 306 E C 2.103 178.706 176.600 0.005 0.000 0.997 306 E CA 1.649 58.054 56.400 0.008 0.000 0.801 306 E CB -0.163 29.544 29.700 0.010 0.000 0.746 306 E HN 0.627 nan 8.360 nan 0.000 0.450 307 K N 0.222 120.625 120.400 0.006 0.000 2.155 307 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 307 K C 2.120 178.721 176.600 0.002 0.000 1.052 307 K CA 0.720 57.010 56.287 0.004 0.000 0.948 307 K CB 0.063 32.566 32.500 0.005 0.000 0.728 307 K HN 0.101 nan 8.250 nan 0.000 0.448 308 L N 0.066 121.290 121.223 0.002 0.000 2.102 308 L HA 0.064 4.404 4.340 -0.000 0.000 0.202 308 L C 1.056 177.925 176.870 -0.001 0.000 1.076 308 L CA 0.525 55.365 54.840 0.001 0.000 0.761 308 L CB -0.746 41.314 42.059 0.001 0.000 0.921 308 L HN 0.351 nan 8.230 nan 0.000 0.444 309 G N 0.368 109.168 108.800 -0.001 0.000 2.819 309 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.682 309 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.682 309 G C -0.539 174.357 174.900 -0.006 0.000 1.481 309 G CA -0.765 44.333 45.100 -0.004 0.000 0.904 309 G HN 0.091 nan 8.290 nan 0.000 0.563 310 L N 2.000 123.218 121.223 -0.009 0.000 2.461 310 L HA 0.242 4.582 4.340 -0.000 0.000 0.272 310 L C 0.147 177.011 176.870 -0.010 0.000 1.197 310 L CA -0.855 53.978 54.840 -0.012 0.000 0.836 310 L CB 0.686 42.736 42.059 -0.016 0.000 1.105 310 L HN 0.663 nan 8.230 nan 0.000 0.477 311 P HA -0.013 nan 4.420 nan 0.000 0.230 311 P C 0.859 178.154 177.300 -0.009 0.000 1.168 311 P CA 0.596 63.690 63.100 -0.011 0.000 0.793 311 P CB 0.397 32.090 31.700 -0.011 0.000 0.851 312 E N 0.827 121.023 120.200 -0.006 0.000 2.265 312 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 312 E C 2.147 178.745 176.600 -0.003 0.000 0.996 312 E CA 1.221 57.619 56.400 -0.004 0.000 0.832 312 E CB -0.765 28.934 29.700 -0.003 0.000 0.756 312 E HN 0.264 nan 8.360 nan 0.000 0.491 313 A N 1.570 124.387 122.820 -0.004 0.000 2.070 313 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 313 A C 2.048 179.630 177.584 -0.003 0.000 1.159 313 A CA 1.556 53.592 52.037 -0.003 0.000 0.656 313 A CB -0.614 18.384 19.000 -0.004 0.000 0.800 313 A HN 0.299 nan 8.150 nan 0.000 0.453 314 R N 0.068 120.564 120.500 -0.007 0.000 2.152 314 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 314 R C 1.610 177.910 176.300 -0.000 0.000 1.117 314 R CA 1.695 57.789 56.100 -0.009 0.000 0.981 314 R CB -0.683 29.608 30.300 -0.016 0.000 0.870 314 R HN 0.497 nan 8.270 nan 0.000 0.451 315 I N 2.150 122.721 120.570 0.001 0.000 2.133 315 I HA -0.126 4.044 4.170 -0.000 0.000 0.238 315 I C -0.453 175.668 176.117 0.008 0.000 1.074 315 I CA 0.744 62.046 61.300 0.004 0.000 1.342 315 I CB -1.349 36.652 38.000 0.002 0.000 1.053 315 I HN 0.129 nan 8.210 nan 0.000 0.404 316 P HA -0.165 nan 4.420 nan 0.000 0.218 316 P C 1.939 179.249 177.300 0.016 0.000 1.148 316 P CA 1.651 64.757 63.100 0.009 0.000 0.822 316 P CB -0.105 31.600 31.700 0.008 0.000 0.784 317 L N -0.794 120.442 121.223 0.022 0.000 2.093 317 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 317 L C 2.769 179.671 176.870 0.053 0.000 1.085 317 L CA 1.433 56.298 54.840 0.041 0.000 0.755 317 L CB -1.303 40.778 42.059 0.037 0.000 0.904 317 L HN -0.060 nan 8.230 nan 0.000 0.435 318 A N 0.336 123.178 122.820 0.037 0.000 1.883 318 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 318 A C 1.911 179.514 177.584 0.031 0.000 1.186 318 A CA 2.118 54.178 52.037 0.038 0.000 0.624 318 A CB -0.564 18.449 19.000 0.023 0.000 0.822 318 A HN 0.356 nan 8.150 nan 0.000 0.444 319 D N -0.247 120.164 120.400 0.019 0.000 2.117 319 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 319 D C 2.201 178.504 176.300 0.005 0.000 0.987 319 D CA 2.004 56.010 54.000 0.009 0.000 0.829 319 D CB -0.639 40.163 40.800 0.004 0.000 0.961 319 D HN 0.483 nan 8.370 nan 0.000 0.460 320 V N -1.299 118.619 119.914 0.008 0.000 2.453 320 V HA -0.116 4.004 4.120 -0.000 0.000 0.247 320 V C 2.379 178.470 176.094 -0.004 0.000 1.048 320 V CA 0.776 63.072 62.300 -0.007 0.000 1.049 320 V CB -0.861 30.954 31.823 -0.014 0.000 0.672 320 V HN -0.002 nan 8.190 nan 0.000 0.457 321 V N 0.648 120.582 119.914 0.034 0.000 2.252 321 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 321 V C 2.722 178.820 176.094 0.008 0.000 1.056 321 V CA 2.477 64.802 62.300 0.042 0.000 1.022 321 V CB -0.588 31.320 31.823 0.142 0.000 0.641 321 V HN 0.479 nan 8.190 nan 0.000 0.445 322 V N 0.276 120.199 119.914 0.016 0.000 2.255 322 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 322 V C 2.406 178.492 176.094 -0.012 0.000 1.051 322 V CA 2.419 64.722 62.300 0.005 0.000 1.018 322 V CB -0.808 31.020 31.823 0.009 0.000 0.641 322 V HN 0.630 nan 8.190 nan 0.000 0.445 323 D N 0.123 120.512 120.400 -0.017 0.000 2.116 323 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 323 D C 2.048 178.321 176.300 -0.045 0.000 0.998 323 D CA 1.661 55.644 54.000 -0.030 0.000 0.836 323 D CB -0.242 40.538 40.800 -0.033 0.000 0.951 323 D HN 0.390 nan 8.370 nan 0.000 0.449 324 L N -0.329 120.859 121.223 -0.058 0.000 2.056 324 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 324 L C 2.897 179.723 176.870 -0.072 0.000 1.078 324 L CA 0.851 55.642 54.840 -0.081 0.000 0.749 324 L CB -0.482 41.511 42.059 -0.110 0.000 0.901 324 L HN 0.215 nan 8.230 nan 0.000 0.433 325 C N -0.041 119.223 119.300 -0.060 0.000 2.401 325 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 325 C C 2.434 177.404 174.990 -0.033 0.000 1.233 325 C CA 0.804 59.794 59.018 -0.047 0.000 1.753 325 C CB -0.770 26.954 27.740 -0.027 0.000 2.029 325 C HN 0.441 nan 8.230 nan 0.000 0.478 326 L N -0.349 120.857 121.223 -0.028 0.000 2.693 326 L HA 0.138 4.478 4.340 -0.000 0.000 0.235 326 L C 0.866 177.724 176.870 -0.021 0.000 1.127 326 L CA -0.025 54.804 54.840 -0.020 0.000 0.914 326 L CB -0.232 41.819 42.059 -0.013 0.000 1.193 326 L HN 0.094 nan 8.230 nan 0.000 0.502 327 S N 0.372 116.054 115.700 -0.030 0.000 2.603 327 S HA 0.279 4.749 4.470 -0.000 0.000 0.268 327 S C -2.177 172.409 174.600 -0.023 0.000 1.317 327 S CA -0.917 57.266 58.200 -0.029 0.000 1.012 327 S CB 0.781 63.954 63.200 -0.045 0.000 0.926 327 S HN -0.075 nan 8.310 nan 0.000 0.539 328 P HA 0.074 nan 4.420 nan 0.000 0.265 328 P C -0.729 176.566 177.300 -0.010 0.000 1.187 328 P CA 0.072 63.170 63.100 -0.003 0.000 0.766 328 P CB 0.355 32.063 31.700 0.013 0.000 0.820 329 K N 1.713 122.109 120.400 -0.007 0.000 2.159 329 K HA 0.564 4.884 4.320 -0.000 0.000 0.266 329 K C -0.192 176.413 176.600 0.009 0.000 0.975 329 K CA -0.297 55.983 56.287 -0.010 0.000 0.865 329 K CB 1.603 34.093 32.500 -0.016 0.000 1.087 329 K HN 0.275 nan 8.250 nan 0.000 0.446 330 S N 1.953 117.662 115.700 0.015 0.000 2.649 330 S HA 0.199 4.669 4.470 -0.000 0.000 0.274 330 S C -0.242 174.395 174.600 0.061 0.000 1.176 330 S CA -0.781 57.445 58.200 0.044 0.000 0.988 330 S CB 0.349 63.589 63.200 0.066 0.000 1.071 330 S HN 0.651 nan 8.310 nan 0.000 0.478 331 N N 3.119 121.870 118.700 0.085 0.000 2.214 331 N HA 0.034 4.774 4.740 -0.000 0.000 0.214 331 N C 1.300 176.929 175.510 0.198 0.000 1.132 331 N CA 0.465 53.607 53.050 0.153 0.000 0.856 331 N CB 0.030 38.624 38.487 0.179 0.000 1.020 331 N HN 0.505 nan 8.380 nan 0.000 0.509 332 S N 0.221 116.014 115.700 0.155 0.000 2.368 332 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 332 S C 2.028 176.775 174.600 0.244 0.000 1.030 332 S CA 0.926 59.224 58.200 0.163 0.000 0.999 332 S CB -0.640 62.651 63.200 0.151 0.000 0.844 332 S HN 0.375 nan 8.310 nan 0.000 0.459 333 A N 0.612 123.576 122.820 0.240 0.000 1.929 333 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 333 A C 2.055 179.725 177.584 0.143 0.000 1.176 333 A CA 1.319 53.451 52.037 0.158 0.000 0.628 333 A CB -1.234 17.813 19.000 0.078 0.000 0.816 333 A HN 0.674 nan 8.150 nan 0.000 0.444 334 Y N 0.588 120.916 120.300 0.047 0.000 2.097 334 Y HA -0.269 4.281 4.550 -0.000 0.000 0.282 334 Y C 2.302 178.215 175.900 0.021 0.000 1.152 334 Y CA 2.312 60.427 58.100 0.026 0.000 1.136 334 Y CB -0.344 38.133 38.460 0.029 0.000 0.975 334 Y HN 0.225 nan 8.280 nan 0.000 0.498 335 M N 0.065 119.600 119.600 -0.108 0.000 2.159 335 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 335 M C 2.479 178.718 176.300 -0.101 0.000 1.063 335 M CA 1.593 56.777 55.300 -0.193 0.000 1.110 335 M CB -1.628 30.951 32.600 -0.035 0.000 1.374 335 M HN 0.502 nan 8.290 nan 0.000 0.411 336 A N 0.606 123.434 122.820 0.014 0.000 1.883 336 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 336 A C 2.220 179.766 177.584 -0.064 0.000 1.186 336 A CA 1.607 53.690 52.037 0.076 0.000 0.624 336 A CB -0.973 18.145 19.000 0.196 0.000 0.822 336 A HN 0.425 nan 8.150 nan 0.000 0.444 337 L N -0.119 121.041 121.223 -0.105 0.000 2.093 337 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 337 L C 1.501 178.233 176.870 -0.230 0.000 1.085 337 L CA 2.452 57.188 54.840 -0.173 0.000 0.755 337 L CB -0.652 41.342 42.059 -0.108 0.000 0.904 337 L HN 0.310 nan 8.230 nan 0.000 0.435 338 D N -0.330 119.923 120.400 -0.245 0.000 2.219 338 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 338 D C 2.189 178.372 176.300 -0.195 0.000 0.970 338 D CA 1.252 55.105 54.000 -0.245 0.000 0.851 338 D CB -0.035 40.548 40.800 -0.362 0.000 0.943 338 D HN 0.497 nan 8.370 nan 0.000 0.488 339 A N 0.813 123.528 122.820 -0.174 0.000 1.897 339 A HA 0.034 4.354 4.320 -0.000 0.000 0.215 339 A C 2.293 179.713 177.584 -0.274 0.000 1.181 339 A CA 1.833 53.815 52.037 -0.091 0.000 0.620 339 A CB -0.682 18.383 19.000 0.109 0.000 0.821 339 A HN 0.211 nan 8.150 nan 0.000 0.443 340 A N -0.296 122.081 122.820 -0.737 0.000 1.908 340 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 340 A C 2.176 179.527 177.584 -0.388 0.000 1.181 340 A CA 1.540 52.971 52.037 -1.010 0.000 0.627 340 A CB -0.594 17.787 19.000 -1.030 0.000 0.818 340 A HN 0.468 nan 8.150 nan 0.000 0.445 341 L N -0.968 120.096 121.223 -0.266 0.000 2.093 341 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 341 L C 3.081 179.889 176.870 -0.103 0.000 1.085 341 L CA 0.921 55.669 54.840 -0.152 0.000 0.755 341 L CB -0.411 41.571 42.059 -0.129 0.000 0.904 341 L HN 0.455 nan 8.230 nan 0.000 0.435 342 A N -0.275 122.486 122.820 -0.098 0.000 1.902 342 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 342 A C 1.893 179.465 177.584 -0.020 0.000 1.181 342 A CA 2.005 54.012 52.037 -0.049 0.000 0.623 342 A CB -0.511 18.468 19.000 -0.036 0.000 0.818 342 A HN 0.339 nan 8.150 nan 0.000 0.443 343 D N -0.131 120.264 120.400 -0.007 0.000 2.117 343 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 343 D C 1.758 178.067 176.300 0.015 0.000 0.987 343 D CA 1.115 55.137 54.000 0.038 0.000 0.829 343 D CB -0.308 40.563 40.800 0.119 0.000 0.961 343 D HN 0.499 nan 8.370 nan 0.000 0.460 344 I N 0.350 120.911 120.570 -0.015 0.000 2.315 344 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 344 I C 2.333 178.441 176.117 -0.015 0.000 1.117 344 I CA 0.878 62.168 61.300 -0.016 0.000 1.404 344 I CB 0.037 38.016 38.000 -0.035 0.000 1.071 344 I HN -0.121 nan 8.210 nan 0.000 0.419 345 R N 0.423 120.911 120.500 -0.021 0.000 2.189 345 R HA -0.112 4.228 4.340 -0.000 0.000 0.223 345 R C 1.468 177.763 176.300 -0.008 0.000 1.092 345 R CA 0.901 56.991 56.100 -0.017 0.000 0.989 345 R CB -0.097 30.190 30.300 -0.022 0.000 0.876 345 R HN 0.409 nan 8.270 nan 0.000 0.457 346 E N -0.553 119.646 120.200 -0.002 0.000 2.476 346 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 346 E C 0.575 177.179 176.600 0.007 0.000 1.064 346 E CA 0.259 56.661 56.400 0.005 0.000 0.866 346 E CB 0.645 30.351 29.700 0.011 0.000 0.952 346 E HN 0.456 nan 8.360 nan 0.000 0.492 347 G N 2.047 110.850 108.800 0.005 0.000 2.179 347 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.257 347 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.257 347 G C 0.807 175.715 174.900 0.014 0.000 1.010 347 G CA 0.724 45.828 45.100 0.006 0.000 0.736 347 G HN 0.277 nan 8.290 nan 0.000 0.513 348 K N 0.100 120.513 120.400 0.022 0.000 2.288 348 K HA 0.392 4.712 4.320 -0.000 0.000 0.201 348 K C 1.964 178.587 176.600 0.037 0.000 1.048 348 K CA 0.510 56.817 56.287 0.033 0.000 0.956 348 K CB 0.028 32.557 32.500 0.049 0.000 0.746 348 K HN 0.718 nan 8.250 nan 0.000 0.461 349 A N 1.315 124.155 122.820 0.033 0.000 2.536 349 A HA 0.344 4.664 4.320 -0.000 0.000 0.234 349 A C 0.612 178.210 177.584 0.024 0.000 1.076 349 A CA 0.666 52.722 52.037 0.032 0.000 0.769 349 A CB 0.129 19.140 19.000 0.019 0.000 1.020 349 A HN 0.332 nan 8.150 nan 0.000 0.508 350 G N -0.415 108.399 108.800 0.024 0.000 3.015 350 G HA2 0.535 4.495 3.960 -0.000 0.000 0.281 350 G HA3 0.535 4.495 3.960 -0.000 0.000 0.281 350 G C -1.266 173.639 174.900 0.008 0.000 1.386 350 G CA -0.659 44.450 45.100 0.016 0.000 0.959 350 G HN 0.629 nan 8.290 nan 0.000 0.522 351 D N -0.050 120.352 120.400 0.002 0.000 2.472 351 D HA 0.182 4.822 4.640 -0.000 0.000 0.237 351 D C 0.754 177.045 176.300 -0.015 0.000 1.141 351 D CA 0.082 54.077 54.000 -0.008 0.000 0.875 351 D CB 1.446 42.242 40.800 -0.008 0.000 1.192 351 D HN 0.051 nan 8.370 nan 0.000 0.450 352 V N 4.857 124.755 119.914 -0.027 0.000 2.509 352 V HA 0.024 4.144 4.120 -0.000 0.000 0.297 352 V C -1.807 174.242 176.094 -0.075 0.000 1.014 352 V CA -0.948 61.323 62.300 -0.048 0.000 1.127 352 V CB 0.123 31.913 31.823 -0.054 0.000 0.925 352 V HN 0.464 nan 8.190 nan 0.000 0.480 353 P HA 0.024 nan 4.420 nan 0.000 0.264 353 P C 0.616 177.784 177.300 -0.221 0.000 1.183 353 P CA 0.064 63.065 63.100 -0.166 0.000 0.763 353 P CB 0.477 32.002 31.700 -0.291 0.000 0.807 354 D N 1.439 121.795 120.400 -0.073 0.000 2.158 354 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 354 D C 1.554 177.843 176.300 -0.017 0.000 0.995 354 D CA 1.475 55.462 54.000 -0.021 0.000 0.846 354 D CB -0.361 40.464 40.800 0.041 0.000 0.941 354 D HN 0.641 nan 8.370 nan 0.000 0.456 355 H N -0.281 118.799 119.070 0.016 0.000 2.559 355 H HA 0.042 4.598 4.556 -0.000 0.000 0.273 355 H C 1.734 177.082 175.328 0.034 0.000 1.000 355 H CA 0.381 56.458 56.048 0.049 0.000 1.195 355 H CB -0.312 29.492 29.762 0.071 0.000 1.368 355 H HN 0.210 nan 8.280 nan 0.000 0.592 356 L N 0.330 121.357 121.223 -0.327 0.000 2.664 356 L HA 0.235 4.575 4.340 -0.000 0.000 0.233 356 L C 0.877 177.647 176.870 -0.168 0.000 1.113 356 L CA -0.228 54.468 54.840 -0.239 0.000 0.896 356 L CB 0.275 42.199 42.059 -0.225 0.000 1.163 356 L HN -0.027 nan 8.230 nan 0.000 0.497 357 R N 0.773 121.196 120.500 -0.128 0.000 2.738 357 R HA 0.036 4.376 4.340 -0.000 0.000 0.268 357 R C -0.171 176.082 176.300 -0.078 0.000 1.062 357 R CA -0.368 55.684 56.100 -0.081 0.000 1.158 357 R CB 0.379 30.649 30.300 -0.050 0.000 1.046 357 R HN -0.132 nan 8.270 nan 0.000 0.493 358 D N 0.485 120.868 120.400 -0.028 0.000 2.371 358 D HA -0.027 4.613 4.640 -0.000 0.000 0.256 358 D C 0.832 177.125 176.300 -0.012 0.000 1.193 358 D CA 0.179 54.182 54.000 0.004 0.000 0.881 358 D CB 0.943 41.847 40.800 0.173 0.000 1.143 358 D HN 0.500 nan 8.370 nan 0.000 0.473 359 S N 3.429 119.018 115.700 -0.184 0.000 2.489 359 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 359 S C 1.405 175.897 174.600 -0.180 0.000 0.995 359 S CA 0.470 58.555 58.200 -0.193 0.000 0.934 359 S CB -0.242 62.810 63.200 -0.246 0.000 0.771 359 S HN 0.561 nan 8.310 nan 0.000 0.522 360 H N -0.143 118.913 119.070 -0.023 0.000 2.547 360 H HA 0.272 4.828 4.556 -0.000 0.000 0.272 360 H C -0.032 175.125 175.328 -0.285 0.000 0.989 360 H CA 0.448 56.394 56.048 -0.170 0.000 1.214 360 H CB -0.196 29.409 29.762 -0.263 0.000 1.389 360 H HN 0.500 nan 8.280 nan 0.000 0.577 370 G N -0.187 108.628 108.800 0.025 0.000 2.179 370 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 370 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 370 G C 0.124 175.089 174.900 0.108 0.000 0.990 370 G CA -0.003 45.122 45.100 0.041 0.000 0.646 370 G HN 0.537 nan 8.290 nan 0.000 0.517 371 V N -1.555 118.416 119.914 0.095 0.000 2.555 371 V HA 0.731 4.851 4.120 -0.000 0.000 0.286 371 V C 1.460 177.621 176.094 0.112 0.000 1.044 371 V CA 0.601 62.956 62.300 0.092 0.000 1.026 371 V CB 0.846 32.702 31.823 0.055 0.000 0.981 371 V HN 2.147 nan 8.190 nan 0.000 0.480 372 G N 2.590 111.448 108.800 0.096 0.000 2.179 372 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 372 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 372 G C -0.108 174.828 174.900 0.060 0.000 0.990 372 G CA 0.157 45.281 45.100 0.042 0.000 0.646 372 G HN 1.629 nan 8.290 nan 0.000 0.517 373 Y N 3.245 123.584 120.300 0.064 0.000 2.569 373 Y HA 0.474 5.024 4.550 -0.000 0.000 0.332 373 Y C 0.615 176.580 175.900 0.108 0.000 1.120 373 Y CA 0.121 58.282 58.100 0.101 0.000 1.416 373 Y CB 0.511 39.054 38.460 0.137 0.000 1.210 373 Y HN 0.340 nan 8.280 nan 0.000 0.528 374 Q N 6.553 125.968 119.800 -0.641 0.000 2.290 374 Q HA 0.098 4.438 4.340 -0.000 0.000 0.259 374 Q C -1.523 174.000 176.000 -0.795 0.000 0.941 374 Q CA -0.877 54.642 55.803 -0.473 0.000 0.912 374 Q CB 1.850 30.398 28.738 -0.318 0.000 1.244 374 Q HN 0.762 nan 8.270 nan 0.000 0.441 375 Y N 4.987 125.030 120.300 -0.428 0.000 2.477 375 Y HA 0.204 4.754 4.550 -0.000 0.000 0.349 375 Y C -1.953 173.924 175.900 -0.038 0.000 0.977 375 Y CA -2.379 55.565 58.100 -0.261 0.000 1.214 375 Y CB 0.983 39.348 38.460 -0.160 0.000 1.124 375 Y HN 0.510 nan 8.280 nan 0.000 0.521 376 P HA -0.232 nan 4.420 nan 0.000 0.217 376 P C 1.164 178.335 177.300 -0.215 0.000 1.148 376 P CA 1.872 64.797 63.100 -0.292 0.000 0.828 376 P CB 0.148 31.607 31.700 -0.401 0.000 0.783 377 H N -2.110 116.707 119.070 -0.421 0.000 2.518 377 H HA -0.076 4.480 4.556 -0.000 0.000 0.289 377 H C 1.564 176.891 175.328 -0.002 0.000 1.051 377 H CA 1.134 57.023 56.048 -0.265 0.000 1.280 377 H CB -0.744 28.746 29.762 -0.453 0.000 1.380 377 H HN 0.490 nan 8.280 nan 0.000 0.566 378 H N -1.307 117.870 119.070 0.178 0.000 2.555 378 H HA 0.048 4.604 4.556 -0.000 0.000 0.269 378 H C 0.017 175.223 175.328 -0.203 0.000 0.988 378 H CA -0.390 55.670 56.048 0.020 0.000 1.178 378 H CB 0.302 30.030 29.762 -0.056 0.000 1.373 378 H HN 0.053 nan 8.280 nan 0.000 0.588 379 F N 0.192 120.187 119.950 0.075 0.000 2.509 379 F HA 0.146 4.673 4.527 -0.000 0.000 0.334 379 F C 0.452 176.257 175.800 0.008 0.000 1.060 379 F CA -1.381 56.626 58.000 0.010 0.000 0.997 379 F CB 0.852 39.817 39.000 -0.058 0.000 1.271 379 F HN -0.105 nan 8.300 nan 0.000 0.488 380 D N 0.760 121.272 120.400 0.187 0.000 2.455 380 D HA 0.058 4.698 4.640 -0.000 0.000 0.241 380 D C 0.117 176.465 176.300 0.079 0.000 1.138 380 D CA 0.891 54.944 54.000 0.089 0.000 0.877 380 D CB 0.487 41.304 40.800 0.029 0.000 1.187 380 D HN 0.442 nan 8.370 nan 0.000 0.451 381 Q N 2.224 122.067 119.800 0.071 0.000 2.348 381 Q HA -0.316 4.024 4.340 -0.000 0.000 0.221 381 Q C 0.565 176.662 176.000 0.162 0.000 0.735 381 Q CA 1.087 56.953 55.803 0.105 0.000 1.351 381 Q CB -2.352 26.413 28.738 0.045 0.000 1.640 381 Q HN 1.113 nan 8.270 nan 0.000 0.667 382 A N -1.754 121.150 122.820 0.141 0.000 2.745 382 A HA -0.098 4.222 4.320 -0.000 0.000 0.296 382 A C -0.251 177.394 177.584 0.103 0.000 1.500 382 A CA 1.850 53.934 52.037 0.079 0.000 0.766 382 A CB -2.158 16.865 19.000 0.038 0.000 1.030 382 A HN 0.609 nan 8.150 nan 0.000 0.489 383 W N -1.235 120.025 121.300 -0.066 0.000 3.256 383 W HA 0.576 5.236 4.660 -0.000 0.000 0.324 383 W C -1.282 175.092 176.519 -0.242 0.000 1.196 383 W CA -0.230 57.058 57.345 -0.096 0.000 1.206 383 W CB 1.535 31.023 29.460 0.047 0.000 1.385 383 W HN 0.789 nan 8.180 nan 0.000 0.522 384 V N 6.477 125.607 119.914 -1.307 0.000 2.841 384 V HA 0.420 4.540 4.120 -0.000 0.000 0.310 384 V C -0.919 174.058 176.094 -1.861 0.000 1.090 384 V CA -0.895 60.468 62.300 -1.561 0.000 0.930 384 V CB 1.913 32.758 31.823 -1.630 0.000 1.014 384 V HN 0.551 nan 8.190 nan 0.000 0.425 385 N N 4.893 122.712 118.700 -1.468 0.000 2.438 385 N HA 0.244 4.984 4.740 -0.000 0.000 0.267 385 N C -0.663 174.511 175.510 -0.561 0.000 1.222 385 N CA 0.656 53.223 53.050 -0.805 0.000 0.930 385 N CB 0.509 38.808 38.487 -0.313 0.000 1.083 385 N HN 0.859 nan 8.380 nan 0.000 0.476 386 Q N 1.761 121.293 119.800 -0.447 0.000 2.438 386 Q HA 0.134 4.474 4.340 -0.000 0.000 0.272 386 Q C -1.629 174.079 176.000 -0.486 0.000 0.994 386 Q CA -0.681 54.822 55.803 -0.500 0.000 0.887 386 Q CB 1.343 29.701 28.738 -0.633 0.000 1.432 386 Q HN 0.564 nan 8.270 nan 0.000 0.392 387 Q N 2.348 121.935 119.800 -0.356 0.000 2.304 387 Q HA 0.132 4.472 4.340 -0.000 0.000 0.260 387 Q C -0.893 174.940 176.000 -0.279 0.000 0.965 387 Q CA 0.370 56.070 55.803 -0.171 0.000 0.898 387 Q CB 0.559 29.292 28.738 -0.008 0.000 1.196 387 Q HN 0.792 nan 8.270 nan 0.000 0.402 388 Y N 2.329 122.706 120.300 0.128 0.000 2.609 388 Y HA 0.188 4.738 4.550 -0.000 0.000 0.281 388 Y C 0.391 176.325 175.900 0.057 0.000 1.132 388 Y CA -0.264 57.891 58.100 0.092 0.000 1.264 388 Y CB 0.506 39.019 38.460 0.089 0.000 1.325 388 Y HN 0.461 nan 8.280 nan 0.000 0.514 389 L N 2.962 124.309 121.223 0.206 0.000 2.483 389 L HA 0.087 4.427 4.340 -0.000 0.000 0.276 389 L C -2.154 174.766 176.870 0.084 0.000 1.213 389 L CA -1.665 53.257 54.840 0.136 0.000 0.843 389 L CB 0.085 42.217 42.059 0.121 0.000 1.107 389 L HN -0.098 nan 8.230 nan 0.000 0.487 390 P HA -0.011 nan 4.420 nan 0.000 0.268 390 P C -0.136 177.189 177.300 0.043 0.000 1.208 390 P CA -0.207 62.917 63.100 0.040 0.000 0.777 390 P CB 0.496 32.218 31.700 0.037 0.000 0.875 391 D N 1.570 121.990 120.400 0.034 0.000 2.133 391 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 391 D C 1.474 177.792 176.300 0.029 0.000 0.997 391 D CA 1.627 55.646 54.000 0.031 0.000 0.840 391 D CB -0.224 40.592 40.800 0.026 0.000 0.947 391 D HN 0.464 nan 8.370 nan 0.000 0.452 392 K N -0.205 120.212 120.400 0.028 0.000 2.211 392 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 392 K C 1.348 177.968 176.600 0.034 0.000 1.047 392 K CA 0.576 56.880 56.287 0.028 0.000 0.935 392 K CB 0.183 32.699 32.500 0.027 0.000 0.728 392 K HN 0.208 nan 8.250 nan 0.000 0.452 393 L N 0.863 122.112 121.223 0.043 0.000 3.014 393 L HA 0.115 4.455 4.340 -0.000 0.000 0.263 393 L C 1.405 178.297 176.870 0.037 0.000 1.207 393 L CA -0.043 54.827 54.840 0.050 0.000 1.017 393 L CB 0.236 42.349 42.059 0.089 0.000 1.360 393 L HN 0.149 nan 8.230 nan 0.000 0.560 394 K N -0.893 119.527 120.400 0.032 0.000 2.280 394 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 394 K C 0.939 177.548 176.600 0.015 0.000 1.047 394 K CA 1.240 57.546 56.287 0.032 0.000 0.942 394 K CB -0.005 32.513 32.500 0.030 0.000 0.739 394 K HN 0.232 nan 8.250 nan 0.000 0.457 395 N N 0.944 119.642 118.700 -0.003 0.000 2.280 395 N HA 0.105 4.845 4.740 -0.000 0.000 0.192 395 N C -0.248 175.221 175.510 -0.069 0.000 1.109 395 N CA 0.313 53.350 53.050 -0.021 0.000 0.855 395 N CB 0.649 39.127 38.487 -0.014 0.000 0.974 395 N HN 0.300 nan 8.380 nan 0.000 0.482 396 A N 0.895 123.651 122.820 -0.107 0.000 2.511 396 A HA 0.165 4.485 4.320 -0.000 0.000 0.242 396 A C 0.210 177.570 177.584 -0.373 0.000 1.069 396 A CA 0.314 52.173 52.037 -0.296 0.000 0.763 396 A CB 0.363 19.159 19.000 -0.340 0.000 1.001 396 A HN 0.193 nan 8.150 nan 0.000 0.498 397 Q N 0.817 120.323 119.800 -0.491 0.000 2.304 397 Q HA 0.480 4.820 4.340 -0.000 0.000 0.270 397 Q C -1.164 174.582 176.000 -0.423 0.000 1.035 397 Q CA -0.431 55.181 55.803 -0.318 0.000 0.781 397 Q CB 1.665 30.353 28.738 -0.083 0.000 1.261 397 Q HN 0.847 nan 8.270 nan 0.000 0.444 398 Y N -0.032 120.321 120.300 0.089 0.000 2.664 398 Y HA 0.106 4.656 4.550 -0.000 0.000 0.278 398 Y C 0.073 176.012 175.900 0.065 0.000 1.130 398 Y CA -0.238 57.898 58.100 0.060 0.000 1.260 398 Y CB 0.361 38.855 38.460 0.056 0.000 1.369 398 Y HN 0.591 nan 8.280 nan 0.000 0.499 399 Y N 4.695 125.030 120.300 0.057 0.000 2.365 399 Y HA 0.326 4.876 4.550 -0.000 0.000 0.340 399 Y C -0.330 175.398 175.900 -0.287 0.000 1.016 399 Y CA -1.281 56.739 58.100 -0.133 0.000 1.196 399 Y CB 0.246 38.571 38.460 -0.225 0.000 1.167 399 Y HN 0.164 nan 8.280 nan 0.000 0.509 400 Q N 8.347 127.743 119.800 -0.674 0.000 2.401 400 Q HA 0.414 4.754 4.340 -0.000 0.000 0.260 400 Q C -2.945 172.501 176.000 -0.922 0.000 1.034 400 Q CA -2.358 53.030 55.803 -0.691 0.000 0.737 400 Q CB 1.732 30.315 28.738 -0.259 0.000 1.227 400 Q HN 0.446 nan 8.270 nan 0.000 0.488 401 P HA -0.013 nan 4.420 nan 0.000 0.266 401 P C -0.623 176.515 177.300 -0.269 0.000 1.195 401 P CA 0.208 62.836 63.100 -0.787 0.000 0.768 401 P CB 1.009 32.400 31.700 -0.516 0.000 0.838 402 K N 1.589 121.920 120.400 -0.116 0.000 2.168 402 K HA 0.295 4.615 4.320 -0.000 0.000 0.239 402 K C 0.257 176.865 176.600 0.013 0.000 0.999 402 K CA -0.557 55.712 56.287 -0.031 0.000 0.900 402 K CB 0.740 33.239 32.500 -0.002 0.000 1.111 402 K HN 0.428 nan 8.250 nan 0.000 0.452 403 D N -0.925 119.486 120.400 0.019 0.000 2.673 403 D HA -0.041 4.599 4.640 -0.000 0.000 0.278 403 D C 0.779 177.095 176.300 0.027 0.000 1.393 403 D CA -0.175 53.842 54.000 0.028 0.000 0.805 403 D CB -0.139 40.675 40.800 0.023 0.000 1.110 403 D HN 0.545 nan 8.370 nan 0.000 0.476 404 T N -2.920 111.651 114.554 0.028 0.000 2.995 404 T HA 0.235 4.585 4.350 -0.000 0.000 0.269 404 T C 1.120 175.838 174.700 0.030 0.000 1.091 404 T CA 0.665 62.779 62.100 0.023 0.000 1.128 404 T CB 0.109 68.989 68.868 0.019 0.000 0.891 404 T HN 0.255 nan 8.240 nan 0.000 0.492 405 G N -0.468 108.360 108.800 0.047 0.000 2.619 405 G HA2 0.508 4.468 3.960 -0.000 0.000 0.296 405 G HA3 0.508 4.468 3.960 -0.000 0.000 0.296 405 G C 0.088 175.034 174.900 0.077 0.000 1.334 405 G CA -0.922 44.214 45.100 0.060 0.000 0.934 405 G HN 0.015 nan 8.290 nan 0.000 0.476 406 K N -0.019 120.428 120.400 0.078 0.000 2.211 406 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 406 K C 1.601 178.248 176.600 0.079 0.000 1.050 406 K CA 0.938 57.264 56.287 0.065 0.000 0.945 406 K CB -0.070 32.463 32.500 0.054 0.000 0.732 406 K HN 0.566 nan 8.250 nan 0.000 0.451 407 Y N 1.789 122.100 120.300 0.019 0.000 2.114 407 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 407 Y C 2.284 178.203 175.900 0.032 0.000 1.143 407 Y CA 1.674 59.788 58.100 0.023 0.000 1.135 407 Y CB 0.148 38.619 38.460 0.019 0.000 0.980 407 Y HN 0.064 nan 8.280 nan 0.000 0.499 408 E N -0.574 119.750 120.200 0.207 0.000 2.285 408 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 408 E C 2.020 178.661 176.600 0.069 0.000 0.997 408 E CA 0.554 57.044 56.400 0.149 0.000 0.845 408 E CB 0.038 29.838 29.700 0.167 0.000 0.782 408 E HN 0.627 nan 8.360 nan 0.000 0.491 409 Q N -0.137 119.691 119.800 0.046 0.000 2.061 409 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 409 Q C 2.162 178.161 176.000 -0.002 0.000 0.984 409 Q CA 1.617 57.436 55.803 0.026 0.000 0.846 409 Q CB -0.130 28.620 28.738 0.019 0.000 0.902 409 Q HN 0.283 nan 8.270 nan 0.000 0.421 410 A N 0.621 123.407 122.820 -0.058 0.000 1.898 410 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 410 A C 2.051 179.573 177.584 -0.104 0.000 1.181 410 A CA 0.919 52.894 52.037 -0.104 0.000 0.620 410 A CB -0.595 18.295 19.000 -0.184 0.000 0.819 410 A HN 0.274 nan 8.150 nan 0.000 0.442 411 L N -0.728 120.425 121.223 -0.117 0.000 2.046 411 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 411 L C 2.825 179.720 176.870 0.043 0.000 1.077 411 L CA 1.192 56.002 54.840 -0.049 0.000 0.747 411 L CB -0.907 41.154 42.059 0.002 0.000 0.896 411 L HN 0.501 nan 8.230 nan 0.000 0.432 412 G N -0.882 107.959 108.800 0.068 0.000 2.422 412 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 412 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 412 G C 1.508 176.491 174.900 0.140 0.000 1.146 412 G CA 0.325 45.478 45.100 0.088 0.000 0.769 412 G HN 0.366 nan 8.290 nan 0.000 0.547 413 Q N -0.722 119.134 119.800 0.094 0.000 2.084 413 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 413 Q C 2.596 178.576 176.000 -0.033 0.000 0.978 413 Q CA 1.538 57.380 55.803 0.065 0.000 0.844 413 Q CB -0.140 28.599 28.738 0.001 0.000 0.898 413 Q HN 0.475 nan 8.270 nan 0.000 0.426 414 Q N -0.240 119.517 119.800 -0.071 0.000 2.124 414 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 414 Q C 1.620 177.500 176.000 -0.201 0.000 0.977 414 Q CA 1.539 57.241 55.803 -0.169 0.000 0.850 414 Q CB -0.402 28.267 28.738 -0.115 0.000 0.901 414 Q HN 0.520 nan 8.270 nan 0.000 0.429 415 Y N -0.594 119.578 120.300 -0.213 0.000 2.128 415 Y HA -0.289 4.261 4.550 -0.000 0.000 0.284 415 Y C 1.545 177.242 175.900 -0.339 0.000 1.154 415 Y CA 2.064 60.008 58.100 -0.260 0.000 1.149 415 Y CB -0.386 37.929 38.460 -0.243 0.000 0.976 415 Y HN 0.245 nan 8.280 nan 0.000 0.505 416 Y N -0.346 119.876 120.300 -0.131 0.000 2.263 416 Y HA -0.148 4.402 4.550 -0.000 0.000 0.292 416 Y C 2.773 178.446 175.900 -0.377 0.000 1.130 416 Y CA 1.326 59.287 58.100 -0.231 0.000 1.179 416 Y CB -0.311 38.096 38.460 -0.088 0.000 0.998 416 Y HN 0.022 nan 8.280 nan 0.000 0.532 417 R N 0.891 121.186 120.500 -0.340 0.000 2.096 417 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 417 R C 1.861 177.455 176.300 -1.177 0.000 1.127 417 R CA 1.737 57.409 56.100 -0.715 0.000 0.968 417 R CB -0.513 29.324 30.300 -0.772 0.000 0.861 417 R HN 0.351 nan 8.270 nan 0.000 0.440 418 I N 0.822 120.787 120.570 -1.009 0.000 2.226 418 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 418 I C 2.325 178.177 176.117 -0.443 0.000 1.100 418 I CA 1.406 62.178 61.300 -0.880 0.000 1.374 418 I CB -0.161 37.481 38.000 -0.598 0.000 1.057 418 I HN 0.188 nan 8.210 nan 0.000 0.413 419 K N 0.527 120.698 120.400 -0.382 0.000 2.097 419 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 419 K C 1.979 178.516 176.600 -0.105 0.000 1.050 419 K CA 1.369 57.535 56.287 -0.203 0.000 0.938 419 K CB -0.056 32.310 32.500 -0.223 0.000 0.718 419 K HN 0.359 nan 8.250 nan 0.000 0.442 420 E N -0.547 119.554 120.200 -0.166 0.000 2.150 420 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 420 E C 1.695 178.324 176.600 0.049 0.000 0.985 420 E CA 0.732 57.084 56.400 -0.081 0.000 0.814 420 E CB 0.018 29.638 29.700 -0.134 0.000 0.752 420 E HN 0.365 nan 8.360 nan 0.000 0.466 421 W N 1.455 122.657 121.300 -0.163 0.000 2.388 421 W HA -0.064 4.596 4.660 -0.000 0.000 0.294 421 W C 1.735 178.281 176.519 0.045 0.000 1.212 421 W CA 0.693 57.948 57.345 -0.150 0.000 1.271 421 W CB -0.419 28.720 29.460 -0.535 0.000 1.126 421 W HN 0.019 nan 8.180 nan 0.000 0.535 422 K N -0.093 120.482 120.400 0.291 0.000 2.365 422 K HA -0.056 4.264 4.320 -0.000 0.000 0.199 422 K C 0.627 177.320 176.600 0.156 0.000 1.045 422 K CA 0.625 57.079 56.287 0.278 0.000 0.962 422 K CB 0.029 32.673 32.500 0.239 0.000 0.759 422 K HN 0.184 nan 8.250 nan 0.000 0.469 423 E N 0.000 120.270 120.200 0.117 0.000 2.725 423 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 423 E CA 0.000 56.446 56.400 0.076 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