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 3hkf_1_A DATA FIRST_RESID 241 DATA SEQUENCE SSVFIFPPKP KDVLTITLTP KVTcVVVDIS KDDPEVQFSW FVDDVEVHTA DATA SEQUENCE QTQPREEQFN STFRSVSELP IMHQDWLNGK EFKcRVNSAA FPAPIEKTIS DATA SEQUENCE KTKGRPKAPQ VYTIPPPKEQ MAKDKVSLTc MITDFFPEDI TVEWQWNGQP DATA SEQUENCE AENYKNTQPI MDTDGSYFVY SKLNVQKSNW EAGNTFTcSV LHEGLHNHHT DATA SEQUENCE EKSLS 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 241 S HA 0.000 nan 4.470 nan 0.000 0.327 241 S C 0.000 174.790 174.600 0.316 0.000 1.055 241 S CA 0.000 58.347 58.200 0.245 0.000 1.107 241 S CB 0.000 63.372 63.200 0.287 0.000 0.593 242 S N 2.010 117.861 115.700 0.251 0.000 2.525 242 S HA 0.728 5.198 4.470 0.000 0.000 0.290 242 S C 0.025 174.689 174.600 0.107 0.000 1.152 242 S CA -0.652 57.616 58.200 0.114 0.000 1.072 242 S CB 1.396 64.594 63.200 -0.003 0.000 1.027 242 S HN 0.767 nan 8.310 nan 0.000 0.500 243 V N 3.802 123.660 119.914 -0.092 0.000 2.567 243 V HA 0.548 4.668 4.120 0.000 0.000 0.289 243 V C -0.831 175.113 176.094 -0.249 0.000 1.049 243 V CA -0.299 61.984 62.300 -0.029 0.000 0.969 243 V CB 0.584 32.341 31.823 -0.110 0.000 0.995 243 V HN 0.710 nan 8.190 nan 0.000 0.471 244 F N 3.562 123.502 119.950 -0.017 0.000 2.593 244 F HA 0.712 5.239 4.527 0.000 0.000 0.320 244 F C -0.145 175.534 175.800 -0.202 0.000 1.060 244 F CA -0.848 57.057 58.000 -0.158 0.000 0.940 244 F CB 1.879 40.763 39.000 -0.194 0.000 1.268 244 F HN 0.285 nan 8.300 nan 0.000 0.475 245 I N 1.456 121.904 120.570 -0.203 0.000 2.582 245 I HA 0.558 4.729 4.170 0.000 0.000 0.292 245 I C -1.846 174.046 176.117 -0.374 0.000 1.066 245 I CA -0.548 60.678 61.300 -0.123 0.000 1.053 245 I CB 1.488 39.484 38.000 -0.007 0.000 1.241 245 I HN 0.406 nan 8.210 nan 0.000 0.421 246 F N 7.519 127.553 119.950 0.141 0.000 2.532 246 F HA 0.620 5.147 4.527 0.000 0.000 0.321 246 F C -2.081 173.714 175.800 -0.008 0.000 1.089 246 F CA -1.992 56.050 58.000 0.070 0.000 0.926 246 F CB 1.480 40.494 39.000 0.024 0.000 1.168 246 F HN 0.257 nan 8.300 nan 0.000 0.459 247 P HA 0.172 nan 4.420 nan 0.000 0.273 247 P C -2.727 174.338 177.300 -0.392 0.000 1.250 247 P CA -1.191 61.788 63.100 -0.201 0.000 0.793 247 P CB 0.092 31.739 31.700 -0.089 0.000 1.011 248 P HA 0.212 nan 4.420 nan 0.000 0.276 248 P C -0.462 176.548 177.300 -0.483 0.000 1.244 248 P CA -0.396 62.327 63.100 -0.629 0.000 0.801 248 P CB 0.655 31.855 31.700 -0.834 0.000 1.006 249 K N 2.653 122.854 120.400 -0.332 0.000 2.453 249 K HA 0.015 4.336 4.320 0.000 0.000 0.280 249 K C -1.577 174.867 176.600 -0.259 0.000 1.045 249 K CA -0.882 55.262 56.287 -0.238 0.000 1.059 249 K CB -0.236 32.157 32.500 -0.177 0.000 0.901 249 K HN 0.305 nan 8.250 nan 0.000 0.475 250 P HA -0.280 nan 4.420 nan 0.000 0.216 250 P C 1.001 178.206 177.300 -0.159 0.000 1.154 250 P CA 1.333 64.317 63.100 -0.194 0.000 0.865 250 P CB 0.229 31.848 31.700 -0.135 0.000 0.789 251 K N -0.346 119.981 120.400 -0.121 0.000 2.026 251 K HA -0.194 4.126 4.320 0.000 0.000 0.208 251 K C 1.577 178.120 176.600 -0.095 0.000 1.048 251 K CA 1.857 58.093 56.287 -0.085 0.000 0.929 251 K CB -0.507 31.958 32.500 -0.058 0.000 0.713 251 K HN -0.000 nan 8.250 nan 0.000 0.439 252 D N 0.373 120.691 120.400 -0.138 0.000 2.123 252 D HA -0.149 4.491 4.640 0.000 0.000 0.196 252 D C 1.946 178.133 176.300 -0.188 0.000 0.992 252 D CA 1.032 54.937 54.000 -0.158 0.000 0.833 252 D CB -0.259 40.409 40.800 -0.220 0.000 0.954 252 D HN 0.039 nan 8.370 nan 0.000 0.455 253 V N 0.799 120.569 119.914 -0.239 0.000 2.490 253 V HA -0.183 3.937 4.120 0.000 0.000 0.250 253 V C 2.326 178.418 176.094 -0.004 0.000 1.061 253 V CA 1.140 63.314 62.300 -0.210 0.000 1.064 253 V CB -0.258 31.417 31.823 -0.245 0.000 0.670 253 V HN 0.228 nan 8.190 nan 0.000 0.461 254 L N -0.704 120.502 121.223 -0.029 0.000 2.567 254 L HA 0.112 4.452 4.340 0.000 0.000 0.225 254 L C 0.432 177.348 176.870 0.078 0.000 1.119 254 L CA 0.325 55.167 54.840 0.003 0.000 0.871 254 L CB -0.033 41.967 42.059 -0.098 0.000 1.036 254 L HN 0.296 nan 8.230 nan 0.000 0.459 255 T N -0.226 114.385 114.554 0.094 0.000 2.788 255 T HA 0.171 4.521 4.350 0.000 0.000 0.296 255 T C 1.054 175.820 174.700 0.109 0.000 1.009 255 T CA -0.430 61.709 62.100 0.065 0.000 0.949 255 T CB 2.177 71.056 68.868 0.019 0.000 0.946 255 T HN -0.135 nan 8.240 nan 0.000 0.453 256 I N 3.933 124.494 120.570 -0.014 0.000 2.229 256 I HA -0.222 3.948 4.170 0.000 0.000 0.250 256 I C 2.551 178.624 176.117 -0.074 0.000 1.096 256 I CA 1.987 63.173 61.300 -0.189 0.000 1.358 256 I CB -0.356 37.546 38.000 -0.164 0.000 1.047 256 I HN 0.823 nan 8.210 nan 0.000 0.422 257 T N -2.270 112.282 114.554 -0.003 0.000 3.113 257 T HA 0.149 4.499 4.350 0.000 0.000 0.256 257 T C 0.908 175.634 174.700 0.045 0.000 1.131 257 T CA 0.014 62.120 62.100 0.010 0.000 1.074 257 T CB -0.416 68.445 68.868 -0.010 0.000 0.944 257 T HN 0.124 nan 8.240 nan 0.000 0.516 258 L N 1.332 122.607 121.223 0.088 0.000 2.431 258 L HA 0.441 4.781 4.340 0.000 0.000 0.260 258 L C -0.080 176.822 176.870 0.053 0.000 1.098 258 L CA -0.804 54.061 54.840 0.042 0.000 0.800 258 L CB 1.072 43.131 42.059 -0.000 0.000 1.210 258 L HN 0.026 nan 8.230 nan 0.000 0.465 259 T N 1.913 116.433 114.554 -0.056 0.000 3.053 259 T HA 0.287 4.637 4.350 0.000 0.000 0.363 259 T C -2.427 172.132 174.700 -0.236 0.000 1.239 259 T CA -1.147 60.880 62.100 -0.122 0.000 1.071 259 T CB 0.784 69.598 68.868 -0.089 0.000 1.089 259 T HN 0.351 nan 8.240 nan 0.000 0.527 260 P HA 0.191 nan 4.420 nan 0.000 0.268 260 P C -0.803 176.281 177.300 -0.360 0.000 1.205 260 P CA -0.355 62.504 63.100 -0.403 0.000 0.771 260 P CB 0.707 32.094 31.700 -0.522 0.000 0.858 261 K N 0.918 121.105 120.400 -0.355 0.000 2.498 261 K HA 0.558 4.878 4.320 0.000 0.000 0.254 261 K C -1.037 175.350 176.600 -0.354 0.000 0.933 261 K CA -1.191 54.887 56.287 -0.348 0.000 0.806 261 K CB 1.479 33.815 32.500 -0.273 0.000 1.301 261 K HN 0.033 nan 8.250 nan 0.000 0.432 262 V N 1.821 121.498 119.914 -0.395 0.000 2.546 262 V HA 0.293 4.413 4.120 0.000 0.000 0.284 262 V C -0.246 175.841 176.094 -0.012 0.000 1.050 262 V CA -0.230 61.934 62.300 -0.227 0.000 0.981 262 V CB 1.452 33.150 31.823 -0.208 0.000 0.990 262 V HN 0.865 nan 8.190 nan 0.000 0.474 263 T N 3.584 118.255 114.554 0.196 0.000 2.807 263 T HA 0.360 4.710 4.350 0.000 0.000 0.279 263 T C -0.673 174.272 174.700 0.408 0.000 0.993 263 T CA -0.253 62.023 62.100 0.294 0.000 0.970 263 T CB 1.230 70.224 68.868 0.210 0.000 0.950 263 T HN 0.799 nan 8.240 nan 0.000 0.441 264 c N 4.383 123.194 118.600 0.352 0.000 2.351 264 c HA 0.864 5.434 4.570 0.000 0.000 0.326 264 c C -0.692 173.537 174.090 0.232 0.000 1.272 264 c CA -0.178 56.275 56.329 0.206 0.000 1.650 264 c CB -0.428 42.063 42.510 -0.032 0.000 2.257 264 c HN 0.743 nan 8.230 nan 0.000 0.505 265 V N 6.027 126.148 119.914 0.345 0.000 2.686 265 V HA 0.484 4.604 4.120 0.000 0.000 0.306 265 V C -0.583 175.757 176.094 0.410 0.000 1.065 265 V CA -0.557 61.967 62.300 0.373 0.000 0.894 265 V CB 1.800 33.841 31.823 0.364 0.000 1.004 265 V HN 0.625 nan 8.190 nan 0.000 0.424 266 V N 5.230 125.380 119.914 0.394 0.000 2.275 266 V HA 0.379 4.499 4.120 0.000 0.000 0.272 266 V C 0.171 176.447 176.094 0.304 0.000 1.028 266 V CA -0.482 62.010 62.300 0.320 0.000 0.810 266 V CB 1.216 33.174 31.823 0.225 0.000 1.043 266 V HN 0.750 nan 8.190 nan 0.000 0.453 267 V N 0.785 120.889 119.914 0.317 0.000 3.134 267 V HA 0.657 4.777 4.120 0.000 0.000 0.313 267 V C 0.446 176.685 176.094 0.242 0.000 1.069 267 V CA -0.692 61.758 62.300 0.249 0.000 1.048 267 V CB 1.007 32.937 31.823 0.177 0.000 1.119 267 V HN 0.758 nan 8.190 nan 0.000 0.461 268 D N -0.356 120.162 120.400 0.198 0.000 2.746 268 D HA -0.175 4.465 4.640 0.000 0.000 0.236 268 D C -0.463 175.945 176.300 0.180 0.000 1.129 268 D CA 1.254 55.358 54.000 0.174 0.000 0.691 268 D CB -1.093 39.805 40.800 0.163 0.000 1.077 268 D HN 0.800 nan 8.370 nan 0.000 0.432 269 I N -0.078 120.622 120.570 0.216 0.000 2.499 269 I HA 0.164 4.334 4.170 0.000 0.000 0.296 269 I C 0.278 176.508 176.117 0.188 0.000 0.992 269 I CA -0.317 61.091 61.300 0.180 0.000 1.297 269 I CB 0.863 38.967 38.000 0.173 0.000 1.410 269 I HN -0.118 nan 8.210 nan 0.000 0.507 270 S N 6.090 121.849 115.700 0.098 0.000 2.537 270 S HA 0.180 4.650 4.470 0.000 0.000 0.275 270 S C 0.863 175.489 174.600 0.043 0.000 1.272 270 S CA -0.717 57.537 58.200 0.090 0.000 1.050 270 S CB 1.415 64.633 63.200 0.030 0.000 0.961 270 S HN 0.576 nan 8.310 nan 0.000 0.496 271 K N 1.552 122.006 120.400 0.091 0.000 2.293 271 K HA -0.184 4.136 4.320 0.000 0.000 0.204 271 K C 0.476 177.020 176.600 -0.093 0.000 1.045 271 K CA 1.318 57.573 56.287 -0.052 0.000 0.933 271 K CB -0.070 32.492 32.500 0.103 0.000 0.736 271 K HN 0.454 nan 8.250 nan 0.000 0.463 272 D N 0.785 121.163 120.400 -0.038 0.000 2.323 272 D HA -0.013 4.627 4.640 0.000 0.000 0.209 272 D C 0.132 176.398 176.300 -0.057 0.000 0.973 272 D CA 0.556 54.530 54.000 -0.043 0.000 0.874 272 D CB -0.011 40.774 40.800 -0.024 0.000 0.930 272 D HN 0.133 nan 8.370 nan 0.000 0.521 273 D N 1.845 122.208 120.400 -0.061 0.000 2.399 273 D HA 0.092 4.732 4.640 0.000 0.000 0.241 273 D C -1.937 174.329 176.300 -0.058 0.000 1.133 273 D CA -0.834 53.128 54.000 -0.062 0.000 0.890 273 D CB 0.948 41.716 40.800 -0.054 0.000 1.201 273 D HN 0.093 nan 8.370 nan 0.000 0.432 274 P HA 0.088 nan 4.420 nan 0.000 0.279 274 P C -0.085 177.210 177.300 -0.009 0.000 1.239 274 P CA -0.455 62.629 63.100 -0.026 0.000 0.789 274 P CB 1.029 32.719 31.700 -0.017 0.000 0.933 275 E N 1.084 121.277 120.200 -0.011 0.000 2.652 275 E HA -0.003 4.347 4.350 0.000 0.000 0.255 275 E C 0.366 176.969 176.600 0.006 0.000 0.952 275 E CA 0.315 56.719 56.400 0.007 0.000 0.947 275 E CB 0.456 30.166 29.700 0.017 0.000 0.912 275 E HN 0.313 nan 8.360 nan 0.000 0.489 276 V N 2.043 121.951 119.914 -0.010 0.000 2.775 276 V HA 0.170 4.290 4.120 0.000 0.000 0.299 276 V C 0.108 176.078 176.094 -0.206 0.000 1.062 276 V CA -0.626 61.600 62.300 -0.123 0.000 1.063 276 V CB 1.637 33.315 31.823 -0.241 0.000 0.994 276 V HN 0.583 nan 8.190 nan 0.000 0.483 277 Q N 3.839 123.489 119.800 -0.251 0.000 2.293 277 Q HA 0.456 4.796 4.340 0.000 0.000 0.261 277 Q C -1.794 174.011 176.000 -0.325 0.000 0.960 277 Q CA -0.451 55.256 55.803 -0.161 0.000 0.882 277 Q CB 1.558 30.267 28.738 -0.049 0.000 1.275 277 Q HN 0.754 nan 8.270 nan 0.000 0.445 278 F N 1.022 120.971 119.950 -0.002 0.000 2.440 278 F HA 0.590 5.118 4.527 0.000 0.000 0.328 278 F C 0.545 176.303 175.800 -0.070 0.000 1.070 278 F CA -0.491 57.467 58.000 -0.071 0.000 1.011 278 F CB 2.207 41.197 39.000 -0.018 0.000 1.226 278 F HN 0.542 nan 8.300 nan 0.000 0.491 279 S N 1.116 116.808 115.700 -0.014 0.000 2.566 279 S HA 0.540 5.010 4.470 0.000 0.000 0.273 279 S C -1.951 172.413 174.600 -0.393 0.000 1.157 279 S CA -0.577 57.556 58.200 -0.112 0.000 0.938 279 S CB 0.460 63.638 63.200 -0.038 0.000 1.087 279 S HN 0.516 nan 8.310 nan 0.000 0.474 280 W N 3.593 124.557 121.300 -0.560 0.000 2.719 280 W HA 0.807 5.467 4.660 0.000 0.000 0.352 280 W C -1.126 174.763 176.519 -1.051 0.000 1.085 280 W CA -0.651 56.367 57.345 -0.544 0.000 1.187 280 W CB 1.161 30.508 29.460 -0.189 0.000 1.417 280 W HN 0.506 nan 8.180 nan 0.000 0.557 281 F N 0.595 120.728 119.950 0.304 0.000 2.596 281 F HA 0.542 5.069 4.527 0.000 0.000 0.311 281 F C -0.733 175.126 175.800 0.097 0.000 1.116 281 F CA -1.539 56.538 58.000 0.128 0.000 0.957 281 F CB 0.931 39.965 39.000 0.057 0.000 1.250 281 F HN -0.130 nan 8.300 nan 0.000 0.444 282 V N 2.232 122.234 119.914 0.147 0.000 2.293 282 V HA 0.371 4.491 4.120 0.000 0.000 0.275 282 V C -0.808 175.231 176.094 -0.093 0.000 1.021 282 V CA -0.785 61.462 62.300 -0.088 0.000 0.815 282 V CB 0.750 32.522 31.823 -0.086 0.000 1.025 282 V HN 0.826 nan 8.190 nan 0.000 0.448 283 D N 3.846 124.164 120.400 -0.137 0.000 2.778 283 D HA -0.153 4.488 4.640 0.000 0.000 0.246 283 D C 0.583 176.869 176.300 -0.024 0.000 1.107 283 D CA 1.096 55.038 54.000 -0.097 0.000 0.732 283 D CB -0.834 39.902 40.800 -0.108 0.000 1.055 283 D HN 0.890 nan 8.370 nan 0.000 0.429 284 D N -2.317 118.087 120.400 0.007 0.000 3.067 284 D HA -0.220 4.421 4.640 0.000 0.000 0.216 284 D C 0.342 176.706 176.300 0.107 0.000 1.162 284 D CA 1.370 55.370 54.000 -0.000 0.000 0.960 284 D CB -1.016 39.745 40.800 -0.064 0.000 1.129 284 D HN 0.490 nan 8.370 nan 0.000 0.408 285 V N -0.063 119.949 119.914 0.165 0.000 2.350 285 V HA 0.354 4.474 4.120 0.000 0.000 0.285 285 V C 0.262 176.483 176.094 0.212 0.000 1.014 285 V CA -0.801 61.607 62.300 0.179 0.000 0.831 285 V CB 1.702 33.579 31.823 0.090 0.000 1.000 285 V HN 0.138 nan 8.190 nan 0.000 0.433 286 E N 4.436 124.807 120.200 0.285 0.000 2.534 286 E HA 0.270 4.620 4.350 0.000 0.000 0.264 286 E C -0.354 176.068 176.600 -0.297 0.000 0.981 286 E CA 0.369 56.706 56.400 -0.104 0.000 0.948 286 E CB 1.099 30.728 29.700 -0.119 0.000 0.934 286 E HN 1.033 nan 8.360 nan 0.000 0.459 287 V N 2.053 121.668 119.914 -0.498 0.000 2.914 287 V HA 0.407 4.527 4.120 0.000 0.000 0.314 287 V C -0.279 175.379 176.094 -0.726 0.000 1.084 287 V CA -0.733 61.288 62.300 -0.465 0.000 0.963 287 V CB 1.970 33.695 31.823 -0.163 0.000 1.025 287 V HN 0.820 nan 8.190 nan 0.000 0.432 288 H N 1.678 120.737 119.070 -0.017 0.000 2.492 288 H HA 0.247 4.803 4.556 0.000 0.000 0.264 288 H C 0.861 176.171 175.328 -0.029 0.000 1.150 288 H CA 0.619 56.660 56.048 -0.011 0.000 0.962 288 H CB 0.565 30.328 29.762 0.001 0.000 1.766 288 H HN 0.930 nan 8.280 nan 0.000 0.589 289 T N -2.215 112.317 114.554 -0.036 0.000 3.176 289 T HA 0.512 4.862 4.350 0.000 0.000 0.263 289 T C 0.949 175.566 174.700 -0.138 0.000 1.021 289 T CA -0.361 61.703 62.100 -0.060 0.000 0.905 289 T CB 0.216 69.043 68.868 -0.068 0.000 1.057 289 T HN 0.284 nan 8.240 nan 0.000 0.558 290 A N 2.091 124.805 122.820 -0.177 0.000 2.304 290 A HA 0.642 4.962 4.320 0.000 0.000 0.271 290 A C 0.099 177.627 177.584 -0.092 0.000 1.091 290 A CA -0.898 50.983 52.037 -0.260 0.000 0.812 290 A CB 0.512 19.259 19.000 -0.422 0.000 1.056 290 A HN 0.646 nan 8.150 nan 0.000 0.489 291 Q N 0.389 120.128 119.800 -0.100 0.000 2.321 291 Q HA 0.554 4.894 4.340 0.000 0.000 0.270 291 Q C -0.883 175.093 176.000 -0.040 0.000 1.032 291 Q CA -0.646 55.131 55.803 -0.043 0.000 0.784 291 Q CB 1.422 30.126 28.738 -0.056 0.000 1.264 291 Q HN 0.667 nan 8.270 nan 0.000 0.448 292 T N 0.653 115.209 114.554 0.004 0.000 2.771 292 T HA 0.266 4.616 4.350 0.000 0.000 0.281 292 T C 0.084 174.801 174.700 0.027 0.000 0.982 292 T CA -0.698 61.393 62.100 -0.016 0.000 0.978 292 T CB 1.329 70.243 68.868 0.076 0.000 0.930 292 T HN 0.498 nan 8.240 nan 0.000 0.447 293 Q N 3.469 123.277 119.800 0.014 0.000 2.474 293 Q HA 0.158 4.498 4.340 0.000 0.000 0.256 293 Q C -1.500 174.544 176.000 0.074 0.000 1.048 293 Q CA -1.365 54.460 55.803 0.037 0.000 0.922 293 Q CB 0.197 28.955 28.738 0.033 0.000 1.288 293 Q HN 0.529 nan 8.270 nan 0.000 0.484 294 P HA -0.122 nan 4.420 nan 0.000 0.208 294 P C -0.318 177.036 177.300 0.089 0.000 1.189 294 P CA 1.174 64.315 63.100 0.069 0.000 0.931 294 P CB 0.253 31.985 31.700 0.053 0.000 0.783 295 R N -1.364 119.199 120.500 0.105 0.000 6.822 295 R HA 0.034 4.375 4.340 0.000 0.000 0.254 295 R C -1.940 174.497 176.300 0.228 0.000 0.870 295 R CA -0.326 55.864 56.100 0.149 0.000 1.744 295 R CB -0.128 30.218 30.300 0.076 0.000 1.170 295 R HN 0.159 nan 8.270 nan 0.000 0.829 296 E N 3.574 123.939 120.200 0.276 0.000 2.210 296 E HA 0.251 4.601 4.350 0.000 0.000 0.266 296 E C -0.997 175.695 176.600 0.153 0.000 0.883 296 E CA -1.073 55.464 56.400 0.228 0.000 0.761 296 E CB 2.371 32.122 29.700 0.084 0.000 1.156 296 E HN 0.508 nan 8.360 nan 0.000 0.412 297 E N 3.750 123.855 120.200 -0.159 0.000 2.366 297 E HA -0.051 4.300 4.350 0.000 0.000 0.266 297 E C -0.084 176.229 176.600 -0.478 0.000 1.015 297 E CA -0.004 55.835 56.400 -0.934 0.000 0.906 297 E CB 0.662 29.847 29.700 -0.858 0.000 0.979 297 E HN 0.544 nan 8.360 nan 0.000 0.443 298 Q N 3.154 122.715 119.800 -0.399 0.000 2.214 298 Q HA 0.134 4.474 4.340 0.000 0.000 0.168 298 Q C 0.558 176.396 176.000 -0.270 0.000 1.047 298 Q CA -0.625 55.048 55.803 -0.216 0.000 1.102 298 Q CB 0.006 28.747 28.738 0.004 0.000 1.458 298 Q HN 0.576 nan 8.270 nan 0.000 0.561 299 F N 0.687 120.575 119.950 -0.104 0.000 2.407 299 F HA -0.052 4.475 4.527 0.000 0.000 0.299 299 F C 1.167 176.921 175.800 -0.077 0.000 1.097 299 F CA 0.999 58.949 58.000 -0.084 0.000 1.422 299 F CB -0.317 38.645 39.000 -0.062 0.000 1.067 299 F HN 0.605 nan 8.300 nan 0.000 0.539 300 N N -1.139 117.608 118.700 0.080 0.000 2.376 300 N HA 0.142 4.882 4.740 0.000 0.000 0.249 300 N C 0.786 176.279 175.510 -0.028 0.000 1.140 300 N CA 0.514 53.584 53.050 0.032 0.000 0.870 300 N CB 0.067 38.584 38.487 0.049 0.000 1.124 300 N HN 0.089 nan 8.380 nan 0.000 0.505 301 S N -2.913 112.723 115.700 -0.106 0.000 2.675 301 S HA -0.331 4.139 4.470 0.000 0.000 0.258 301 S C 0.697 175.150 174.600 -0.244 0.000 1.282 301 S CA 1.593 59.691 58.200 -0.169 0.000 1.471 301 S CB -2.959 60.202 63.200 -0.065 0.000 1.848 301 S HN 0.816 nan 8.310 nan 0.000 0.655 302 T N -0.726 113.742 114.554 -0.143 0.000 2.865 302 T HA 0.738 5.088 4.350 0.000 0.000 0.302 302 T C 0.209 174.792 174.700 -0.195 0.000 1.078 302 T CA -0.270 61.834 62.100 0.007 0.000 0.942 302 T CB 0.272 69.209 68.868 0.116 0.000 1.387 302 T HN 0.465 nan 8.240 nan 0.000 0.557 303 F N -0.441 119.541 119.950 0.053 0.000 2.679 303 F HA 0.743 5.270 4.527 0.000 0.000 0.341 303 F C 0.414 176.267 175.800 0.089 0.000 1.095 303 F CA -1.291 56.745 58.000 0.059 0.000 1.004 303 F CB 1.673 40.705 39.000 0.053 0.000 1.388 303 F HN 0.880 nan 8.300 nan 0.000 0.505 304 R N -0.441 120.252 120.500 0.322 0.000 2.740 304 R HA 0.792 5.132 4.340 0.000 0.000 0.273 304 R C -1.761 174.689 176.300 0.250 0.000 0.998 304 R CA -0.826 55.422 56.100 0.246 0.000 0.900 304 R CB 1.972 32.378 30.300 0.178 0.000 1.223 304 R HN 0.552 nan 8.270 nan 0.000 0.466 305 S N 1.409 117.273 115.700 0.273 0.000 2.605 305 S HA 0.499 4.969 4.470 0.000 0.000 0.308 305 S C -1.072 173.710 174.600 0.303 0.000 1.113 305 S CA -0.573 57.812 58.200 0.308 0.000 1.049 305 S CB 1.486 64.922 63.200 0.394 0.000 1.001 305 S HN 0.402 nan 8.310 nan 0.000 0.480 306 V N 3.859 123.862 119.914 0.150 0.000 2.513 306 V HA 0.747 4.868 4.120 0.000 0.000 0.299 306 V C 0.019 176.008 176.094 -0.175 0.000 1.035 306 V CA -0.628 61.685 62.300 0.023 0.000 0.889 306 V CB 1.768 33.611 31.823 0.035 0.000 0.988 306 V HN 0.816 nan 8.190 nan 0.000 0.440 307 S N 3.784 119.275 115.700 -0.347 0.000 2.594 307 S HA 0.590 5.060 4.470 0.000 0.000 0.296 307 S C -0.953 173.634 174.600 -0.021 0.000 1.124 307 S CA -0.669 57.306 58.200 -0.374 0.000 1.011 307 S CB 1.279 63.837 63.200 -1.070 0.000 1.016 307 S HN 0.798 nan 8.310 nan 0.000 0.485 308 E N 2.734 122.881 120.200 -0.089 0.000 2.187 308 E HA 0.411 4.761 4.350 0.000 0.000 0.268 308 E C -1.312 175.031 176.600 -0.427 0.000 0.896 308 E CA -0.839 55.453 56.400 -0.180 0.000 0.766 308 E CB 2.082 31.691 29.700 -0.152 0.000 1.142 308 E HN 0.451 nan 8.360 nan 0.000 0.408 309 L N 5.304 126.080 121.223 -0.745 0.000 2.283 309 L HA 0.383 4.723 4.340 0.000 0.000 0.281 309 L C -2.582 173.960 176.870 -0.547 0.000 1.033 309 L CA -2.122 52.153 54.840 -0.940 0.000 0.848 309 L CB 0.757 41.778 42.059 -1.730 0.000 1.226 309 L HN 0.265 nan 8.230 nan 0.000 0.429 310 P HA 0.230 nan 4.420 nan 0.000 0.271 310 P C -0.728 176.438 177.300 -0.224 0.000 1.216 310 P CA 0.063 63.005 63.100 -0.263 0.000 0.771 310 P CB 0.971 32.562 31.700 -0.182 0.000 0.864 311 I N -1.093 119.351 120.570 -0.210 0.000 3.239 311 I HA 0.544 4.714 4.170 0.000 0.000 0.314 311 I C -0.294 175.792 176.117 -0.052 0.000 1.126 311 I CA -1.996 59.243 61.300 -0.101 0.000 0.973 311 I CB 1.944 39.846 38.000 -0.163 0.000 1.252 311 I HN 0.060 nan 8.210 nan 0.000 0.463 312 M N 1.822 121.468 119.600 0.077 0.000 2.216 312 M HA 0.253 4.734 4.480 0.000 0.000 0.356 312 M C 0.733 177.135 176.300 0.170 0.000 1.205 312 M CA -0.269 55.126 55.300 0.159 0.000 1.122 312 M CB 1.116 33.818 32.600 0.169 0.000 1.571 312 M HN 0.663 nan 8.290 nan 0.000 0.464 313 H N 1.178 120.280 119.070 0.053 0.000 2.292 313 H HA -0.237 4.319 4.556 0.000 0.000 0.292 313 H C 1.608 177.012 175.328 0.127 0.000 1.100 313 H CA 2.223 58.311 56.048 0.066 0.000 1.238 313 H CB -0.337 29.444 29.762 0.032 0.000 1.355 313 H HN 0.615 nan 8.280 nan 0.000 0.484 314 Q N 0.342 120.296 119.800 0.256 0.000 2.096 314 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 314 Q C 1.868 177.978 176.000 0.183 0.000 0.982 314 Q CA 1.614 57.525 55.803 0.179 0.000 0.850 314 Q CB -0.102 28.711 28.738 0.126 0.000 0.901 314 Q HN 0.517 nan 8.270 nan 0.000 0.422 315 D N -0.635 119.896 120.400 0.219 0.000 2.149 315 D HA -0.195 4.446 4.640 0.000 0.000 0.198 315 D C 1.288 177.789 176.300 0.335 0.000 0.990 315 D CA 0.780 54.931 54.000 0.252 0.000 0.839 315 D CB -0.369 40.633 40.800 0.337 0.000 0.948 315 D HN 0.424 nan 8.370 nan 0.000 0.460 316 W N 1.302 122.721 121.300 0.199 0.000 2.407 316 W HA -0.078 4.583 4.660 0.000 0.000 0.305 316 W C 1.803 178.381 176.519 0.100 0.000 1.196 316 W CA 0.568 58.013 57.345 0.167 0.000 1.311 316 W CB -0.306 29.154 29.460 -0.001 0.000 1.135 316 W HN -0.034 nan 8.180 nan 0.000 0.514 317 L N 0.710 122.033 121.223 0.165 0.000 2.201 317 L HA -0.191 4.149 4.340 0.000 0.000 0.212 317 L C 1.556 178.415 176.870 -0.019 0.000 1.105 317 L CA 1.370 56.239 54.840 0.048 0.000 0.775 317 L CB -0.891 41.233 42.059 0.108 0.000 0.913 317 L HN -0.003 nan 8.230 nan 0.000 0.440 318 N N -0.303 118.401 118.700 0.008 0.000 2.461 318 N HA 0.032 4.772 4.740 0.000 0.000 0.188 318 N C 1.071 176.545 175.510 -0.060 0.000 1.134 318 N CA 0.469 53.514 53.050 -0.008 0.000 0.878 318 N CB 0.313 38.812 38.487 0.020 0.000 0.972 318 N HN 0.399 nan 8.380 nan 0.000 0.456 319 G N 1.296 110.015 108.800 -0.136 0.000 2.143 319 G HA2 -0.315 3.645 3.960 0.000 0.000 0.248 319 G HA3 -0.315 3.645 3.960 0.000 0.000 0.248 319 G C 0.032 174.828 174.900 -0.172 0.000 0.991 319 G CA -0.135 44.851 45.100 -0.191 0.000 0.689 319 G HN 0.268 nan 8.290 nan 0.000 0.522 320 K N 0.362 120.673 120.400 -0.148 0.000 2.440 320 K HA 0.287 4.608 4.320 0.000 0.000 0.270 320 K C 0.606 176.991 176.600 -0.357 0.000 0.980 320 K CA 0.269 56.405 56.287 -0.252 0.000 0.953 320 K CB 0.528 32.842 32.500 -0.311 0.000 0.925 320 K HN 0.468 nan 8.250 nan 0.000 0.497 321 E N 2.241 122.206 120.200 -0.392 0.000 2.191 321 E HA 0.212 4.562 4.350 0.000 0.000 0.278 321 E C -1.363 174.990 176.600 -0.412 0.000 0.972 321 E CA -0.599 55.651 56.400 -0.250 0.000 0.804 321 E CB 0.621 30.252 29.700 -0.115 0.000 1.110 321 E HN 0.239 nan 8.360 nan 0.000 0.394 322 F N 3.382 123.432 119.950 0.167 0.000 2.449 322 F HA 0.384 4.911 4.527 0.000 0.000 0.342 322 F C 0.298 176.268 175.800 0.283 0.000 1.127 322 F CA -0.821 57.349 58.000 0.283 0.000 0.975 322 F CB 1.629 40.847 39.000 0.364 0.000 1.146 322 F HN 0.249 nan 8.300 nan 0.000 0.444 323 K N 3.082 123.758 120.400 0.460 0.000 2.244 323 K HA 0.625 4.945 4.320 0.000 0.000 0.260 323 K C -1.501 175.258 176.600 0.264 0.000 0.951 323 K CA -0.552 55.930 56.287 0.324 0.000 0.826 323 K CB 1.671 34.329 32.500 0.264 0.000 1.108 323 K HN 0.818 nan 8.250 nan 0.000 0.433 324 c N 5.235 123.798 118.600 -0.063 0.000 2.319 324 c HA 0.533 5.103 4.570 0.000 0.000 0.323 324 c C -0.615 173.377 174.090 -0.164 0.000 1.277 324 c CA -0.681 55.367 56.329 -0.468 0.000 1.517 324 c CB 0.226 42.284 42.510 -0.754 0.000 2.206 324 c HN 0.998 nan 8.230 nan 0.000 0.486 325 R N 5.387 125.854 120.500 -0.055 0.000 2.337 325 R HA 0.701 5.041 4.340 0.000 0.000 0.319 325 R C -1.609 174.617 176.300 -0.124 0.000 0.954 325 R CA -0.283 55.814 56.100 -0.004 0.000 0.840 325 R CB 1.136 31.571 30.300 0.224 0.000 1.164 325 R HN 0.684 nan 8.270 nan 0.000 0.472 326 V N 4.251 124.019 119.914 -0.243 0.000 2.555 326 V HA 0.479 4.600 4.120 0.000 0.000 0.302 326 V C -0.369 175.486 176.094 -0.399 0.000 1.038 326 V CA -0.830 61.228 62.300 -0.404 0.000 0.887 326 V CB 1.778 33.246 31.823 -0.591 0.000 0.991 326 V HN 0.854 nan 8.190 nan 0.000 0.434 327 N N 2.102 120.609 118.700 -0.322 0.000 3.157 327 N HA 0.820 5.560 4.740 0.000 0.000 0.291 327 N C -0.888 174.582 175.510 -0.067 0.000 1.515 327 N CA 0.011 52.947 53.050 -0.190 0.000 0.807 327 N CB 2.427 40.865 38.487 -0.082 0.000 1.672 327 N HN 0.806 nan 8.380 nan 0.000 0.592 328 S N -1.901 113.855 115.700 0.093 0.000 2.625 328 S HA 0.508 4.978 4.470 0.000 0.000 0.268 328 S C -0.280 174.396 174.600 0.126 0.000 1.075 328 S CA 0.143 58.412 58.200 0.116 0.000 0.936 328 S CB -0.485 62.817 63.200 0.171 0.000 1.190 328 S HN 0.844 nan 8.310 nan 0.000 0.474 329 A N 1.115 123.972 122.820 0.061 0.000 1.873 329 A HA 0.360 4.680 4.320 0.000 0.000 0.215 329 A C 2.039 179.609 177.584 -0.024 0.000 1.186 329 A CA 1.946 53.993 52.037 0.018 0.000 0.616 329 A CB -1.393 17.603 19.000 -0.008 0.000 0.823 329 A HN 1.619 nan 8.150 nan 0.000 0.442 330 A N -1.698 121.062 122.820 -0.100 0.000 2.263 330 A HA 0.348 4.668 4.320 0.000 0.000 0.205 330 A C 0.002 177.240 177.584 -0.577 0.000 1.226 330 A CA 0.260 52.105 52.037 -0.321 0.000 0.810 330 A CB -0.726 18.022 19.000 -0.420 0.000 0.784 330 A HN 0.347 nan 8.150 nan 0.000 0.486 331 F N -1.583 118.347 119.950 -0.033 0.000 2.507 331 F HA 0.387 4.914 4.527 0.000 0.000 0.328 331 F C -1.643 174.139 175.800 -0.031 0.000 1.136 331 F CA -1.939 56.040 58.000 -0.035 0.000 0.930 331 F CB 1.845 40.815 39.000 -0.049 0.000 1.166 331 F HN -0.060 nan 8.300 nan 0.000 0.436 332 P HA -0.130 nan 4.420 nan 0.000 0.213 332 P C -0.188 177.155 177.300 0.071 0.000 1.170 332 P CA 1.320 64.460 63.100 0.068 0.000 0.902 332 P CB 0.269 31.998 31.700 0.049 0.000 0.789 333 A N -1.641 121.227 122.820 0.080 0.000 2.386 333 A HA 0.654 4.974 4.320 0.000 0.000 0.308 333 A C -2.624 174.968 177.584 0.015 0.000 1.128 333 A CA -1.767 50.291 52.037 0.036 0.000 0.789 333 A CB 0.416 19.422 19.000 0.011 0.000 1.325 333 A HN -0.058 nan 8.150 nan 0.000 0.437 334 P HA 0.422 nan 4.420 nan 0.000 0.277 334 P C -0.869 176.335 177.300 -0.160 0.000 1.240 334 P CA -0.002 63.023 63.100 -0.125 0.000 0.798 334 P CB 0.810 32.452 31.700 -0.097 0.000 0.979 335 I N 1.427 121.831 120.570 -0.276 0.000 2.385 335 I HA 0.276 4.446 4.170 0.000 0.000 0.294 335 I C 0.881 176.878 176.117 -0.200 0.000 0.988 335 I CA -0.427 60.727 61.300 -0.243 0.000 1.265 335 I CB 1.090 38.887 38.000 -0.339 0.000 1.388 335 I HN 0.425 nan 8.210 nan 0.000 0.480 336 E N 6.734 126.844 120.200 -0.149 0.000 2.210 336 E HA 0.403 4.754 4.350 0.000 0.000 0.266 336 E C -1.388 175.146 176.600 -0.111 0.000 0.883 336 E CA -0.856 55.471 56.400 -0.121 0.000 0.761 336 E CB 1.348 30.983 29.700 -0.109 0.000 1.156 336 E HN 0.305 nan 8.360 nan 0.000 0.412 337 K N 2.580 122.921 120.400 -0.097 0.000 2.316 337 K HA 0.485 4.806 4.320 0.000 0.000 0.251 337 K C -1.131 175.460 176.600 -0.014 0.000 0.934 337 K CA -0.755 55.486 56.287 -0.077 0.000 0.802 337 K CB 2.221 34.660 32.500 -0.101 0.000 1.171 337 K HN 0.610 nan 8.250 nan 0.000 0.426 338 T N 2.070 116.630 114.554 0.011 0.000 2.893 338 T HA 0.696 5.046 4.350 0.000 0.000 0.291 338 T C -0.618 174.149 174.700 0.111 0.000 1.028 338 T CA -0.638 61.507 62.100 0.075 0.000 0.995 338 T CB 1.515 70.406 68.868 0.037 0.000 1.051 338 T HN 0.579 nan 8.240 nan 0.000 0.470 339 I N 1.772 122.466 120.570 0.207 0.000 2.908 339 I HA 0.652 4.822 4.170 0.000 0.000 0.300 339 I C -1.538 174.767 176.117 0.313 0.000 1.385 339 I CA -0.111 61.339 61.300 0.249 0.000 1.004 339 I CB 1.895 40.077 38.000 0.304 0.000 1.309 339 I HN 0.899 nan 8.210 nan 0.000 0.449 340 S N 4.638 120.420 115.700 0.137 0.000 2.586 340 S HA 0.348 4.818 4.470 0.000 0.000 0.277 340 S C -1.094 173.192 174.600 -0.523 0.000 1.131 340 S CA -1.060 56.988 58.200 -0.253 0.000 0.848 340 S CB 1.316 64.432 63.200 -0.140 0.000 1.091 340 S HN 0.874 nan 8.310 nan 0.000 0.453 341 K N 1.006 120.670 120.400 -1.226 0.000 2.586 341 K HA 0.072 4.392 4.320 0.000 0.000 0.280 341 K C -0.284 176.163 176.600 -0.255 0.000 0.972 341 K CA 0.589 56.454 56.287 -0.703 0.000 1.040 341 K CB -0.030 31.950 32.500 -0.866 0.000 0.870 341 K HN 0.689 nan 8.250 nan 0.000 0.497 342 T N 5.358 119.842 114.554 -0.116 0.000 2.870 342 T HA 0.093 4.443 4.350 0.000 0.000 0.300 342 T C -0.347 174.359 174.700 0.010 0.000 0.989 342 T CA -0.404 61.670 62.100 -0.044 0.000 1.139 342 T CB 0.561 69.367 68.868 -0.103 0.000 0.920 342 T HN 0.369 nan 8.240 nan 0.000 0.537 343 K N 2.325 122.785 120.400 0.099 0.000 2.172 343 K HA 0.699 5.019 4.320 0.000 0.000 0.276 343 K C 0.471 177.262 176.600 0.318 0.000 1.013 343 K CA -0.522 55.854 56.287 0.147 0.000 0.913 343 K CB 1.516 34.059 32.500 0.072 0.000 1.055 343 K HN 0.938 nan 8.250 nan 0.000 0.461 344 G N 0.977 109.965 108.800 0.313 0.000 2.350 344 G HA2 0.006 3.966 3.960 0.000 0.000 0.304 344 G HA3 0.006 3.966 3.960 0.000 0.000 0.304 344 G C -1.492 173.558 174.900 0.251 0.000 1.421 344 G CA -1.133 44.117 45.100 0.250 0.000 0.934 344 G HN 0.501 nan 8.290 nan 0.000 0.632 345 R N 0.765 121.310 120.500 0.077 0.000 2.449 345 R HA 0.371 4.711 4.340 0.000 0.000 0.296 345 R C -2.124 174.328 176.300 0.254 0.000 1.047 345 R CA -0.801 55.368 56.100 0.115 0.000 1.018 345 R CB 0.220 30.543 30.300 0.037 0.000 0.962 345 R HN 0.224 nan 8.270 nan 0.000 0.428 346 P HA 0.072 nan 4.420 nan 0.000 0.272 346 P C -1.179 176.325 177.300 0.339 0.000 1.223 346 P CA 0.142 63.473 63.100 0.385 0.000 0.784 346 P CB 0.695 32.546 31.700 0.252 0.000 0.923 347 K N 1.151 121.811 120.400 0.434 0.000 2.378 347 K HA 0.692 5.012 4.320 0.000 0.000 0.252 347 K C -0.821 175.967 176.600 0.312 0.000 0.931 347 K CA -0.912 55.565 56.287 0.315 0.000 0.794 347 K CB 2.385 35.063 32.500 0.297 0.000 1.181 347 K HN 0.385 nan 8.250 nan 0.000 0.425 348 A N 3.825 126.773 122.820 0.212 0.000 2.363 348 A HA 0.411 4.731 4.320 0.000 0.000 0.270 348 A C -2.198 175.434 177.584 0.080 0.000 1.121 348 A CA -1.236 50.894 52.037 0.156 0.000 0.800 348 A CB -0.181 18.893 19.000 0.124 0.000 1.052 348 A HN 0.401 nan 8.150 nan 0.000 0.493 349 P HA 0.286 nan 4.420 nan 0.000 0.281 349 P C -1.071 176.191 177.300 -0.063 0.000 1.249 349 P CA -0.370 62.736 63.100 0.010 0.000 0.810 349 P CB 0.881 32.485 31.700 -0.160 0.000 1.008 350 Q N 0.813 120.567 119.800 -0.077 0.000 2.331 350 Q HA 0.368 4.709 4.340 0.000 0.000 0.257 350 Q C -0.698 174.995 176.000 -0.512 0.000 0.957 350 Q CA -0.377 55.246 55.803 -0.301 0.000 0.923 350 Q CB 0.836 29.457 28.738 -0.196 0.000 1.212 350 Q HN 0.169 nan 8.270 nan 0.000 0.443 351 V N 5.259 124.821 119.914 -0.587 0.000 2.347 351 V HA 0.458 4.579 4.120 0.000 0.000 0.280 351 V C -0.924 174.826 176.094 -0.573 0.000 1.021 351 V CA -0.652 61.362 62.300 -0.477 0.000 0.847 351 V CB 0.189 31.826 31.823 -0.309 0.000 0.990 351 V HN 0.622 nan 8.190 nan 0.000 0.444 352 Y N 1.848 122.122 120.300 -0.044 0.000 2.562 352 Y HA 0.749 5.300 4.550 0.000 0.000 0.343 352 Y C 0.596 176.501 175.900 0.009 0.000 1.025 352 Y CA -1.009 57.083 58.100 -0.013 0.000 1.082 352 Y CB 2.197 40.654 38.460 -0.005 0.000 1.264 352 Y HN 0.642 nan 8.280 nan 0.000 0.478 353 T N -0.892 113.796 114.554 0.224 0.000 2.908 353 T HA 0.811 5.162 4.350 0.000 0.000 0.290 353 T C -1.261 173.555 174.700 0.194 0.000 1.034 353 T CA -0.633 61.593 62.100 0.210 0.000 1.010 353 T CB 1.645 70.644 68.868 0.218 0.000 1.068 353 T HN 0.344 nan 8.240 nan 0.000 0.481 354 I N 3.443 124.117 120.570 0.173 0.000 2.478 354 I HA 0.468 4.638 4.170 0.000 0.000 0.287 354 I C -2.358 173.748 176.117 -0.018 0.000 1.042 354 I CA -2.273 59.082 61.300 0.092 0.000 1.067 354 I CB 2.696 40.747 38.000 0.086 0.000 1.233 354 I HN 0.534 nan 8.210 nan 0.000 0.431 355 P HA 0.339 nan 4.420 nan 0.000 0.276 355 P C -2.715 174.366 177.300 -0.364 0.000 1.244 355 P CA -1.805 61.086 63.100 -0.348 0.000 0.801 355 P CB -0.055 31.713 31.700 0.113 0.000 1.006 356 P HA 0.027 nan 4.420 nan 0.000 0.263 356 P C -2.192 175.006 177.300 -0.169 0.000 1.168 356 P CA 0.083 62.947 63.100 -0.392 0.000 0.759 356 P CB -1.225 30.178 31.700 -0.496 0.000 0.782 357 P HA 0.018 nan 4.420 nan 0.000 0.269 357 P C 1.012 178.296 177.300 -0.027 0.000 1.209 357 P CA -0.137 62.932 63.100 -0.052 0.000 0.776 357 P CB 0.569 32.240 31.700 -0.049 0.000 0.876 358 K N 1.753 122.153 120.400 0.000 0.000 2.077 358 K HA -0.272 4.048 4.320 0.000 0.000 0.213 358 K C 1.138 177.743 176.600 0.008 0.000 1.051 358 K CA 1.949 58.246 56.287 0.017 0.000 0.929 358 K CB -0.110 32.401 32.500 0.019 0.000 0.715 358 K HN 0.403 nan 8.250 nan 0.000 0.451 359 E N -0.058 120.139 120.200 -0.005 0.000 2.478 359 E HA -0.131 4.219 4.350 0.000 0.000 0.198 359 E C 1.552 178.142 176.600 -0.016 0.000 1.046 359 E CA 0.615 57.010 56.400 -0.008 0.000 0.870 359 E CB 0.154 29.847 29.700 -0.012 0.000 0.818 359 E HN 0.392 nan 8.360 nan 0.000 0.527 360 Q N -0.342 119.441 119.800 -0.028 0.000 2.391 360 Q HA 0.035 4.375 4.340 0.000 0.000 0.211 360 Q C 1.524 177.507 176.000 -0.028 0.000 0.908 360 Q CA 0.099 55.877 55.803 -0.040 0.000 0.920 360 Q CB 0.223 28.917 28.738 -0.073 0.000 1.056 360 Q HN 0.205 nan 8.270 nan 0.000 0.523 361 M N 0.233 119.827 119.600 -0.009 0.000 2.331 361 M HA -0.167 4.313 4.480 0.000 0.000 0.260 361 M C 1.941 178.258 176.300 0.029 0.000 1.072 361 M CA 1.361 56.677 55.300 0.027 0.000 1.065 361 M CB -0.871 31.768 32.600 0.066 0.000 1.392 361 M HN 0.300 nan 8.290 nan 0.000 0.427 362 A N -0.071 122.757 122.820 0.014 0.000 2.209 362 A HA -0.059 4.261 4.320 0.000 0.000 0.212 362 A C 1.404 178.992 177.584 0.007 0.000 1.158 362 A CA 0.678 52.722 52.037 0.013 0.000 0.742 362 A CB -0.297 18.707 19.000 0.007 0.000 0.790 362 A HN 0.425 nan 8.150 nan 0.000 0.472 363 K N -0.150 120.249 120.400 -0.001 0.000 2.177 363 K HA 0.261 4.581 4.320 0.000 0.000 0.238 363 K C -1.141 175.459 176.600 0.000 0.000 1.015 363 K CA -0.635 55.648 56.287 -0.007 0.000 0.922 363 K CB 0.560 33.047 32.500 -0.022 0.000 1.127 363 K HN -0.004 nan 8.250 nan 0.000 0.469 364 D N 2.411 122.808 120.400 -0.004 0.000 3.088 364 D HA 0.148 4.789 4.640 0.000 0.000 0.310 364 D C -1.069 175.224 176.300 -0.011 0.000 1.351 364 D CA 0.265 54.266 54.000 0.002 0.000 0.921 364 D CB 0.259 41.061 40.800 0.004 0.000 1.045 364 D HN 0.351 nan 8.370 nan 0.000 0.504 365 K N 0.694 121.080 120.400 -0.023 0.000 2.214 365 K HA 0.047 4.367 4.320 0.000 0.000 0.381 365 K C -2.235 174.321 176.600 -0.073 0.000 1.577 365 K CA -0.241 56.019 56.287 -0.045 0.000 1.215 365 K CB 0.327 32.799 32.500 -0.047 0.000 1.416 365 K HN 0.005 nan 8.250 nan 0.000 0.465 366 V N 1.624 121.476 119.914 -0.104 0.000 3.284 366 V HA 0.749 4.869 4.120 0.000 0.000 0.309 366 V C -0.806 175.148 176.094 -0.233 0.000 1.190 366 V CA -0.353 61.849 62.300 -0.165 0.000 1.038 366 V CB 2.326 34.029 31.823 -0.200 0.000 1.198 366 V HN 0.786 nan 8.190 nan 0.000 0.465 367 S N 1.722 117.246 115.700 -0.294 0.000 2.619 367 S HA 0.660 5.130 4.470 0.000 0.000 0.280 367 S C -1.351 173.003 174.600 -0.410 0.000 1.150 367 S CA -0.444 57.561 58.200 -0.326 0.000 0.978 367 S CB 1.460 64.531 63.200 -0.217 0.000 1.041 367 S HN 0.455 nan 8.310 nan 0.000 0.485 368 L N 2.151 123.058 121.223 -0.527 0.000 2.357 368 L HA 0.687 5.027 4.340 0.000 0.000 0.273 368 L C 0.542 177.239 176.870 -0.288 0.000 1.080 368 L CA -0.040 54.497 54.840 -0.505 0.000 0.803 368 L CB 0.949 42.610 42.059 -0.664 0.000 1.174 368 L HN 0.534 nan 8.230 nan 0.000 0.443 369 T N 0.429 114.982 114.554 -0.001 0.000 2.861 369 T HA 0.368 4.718 4.350 0.000 0.000 0.287 369 T C -1.175 173.781 174.700 0.426 0.000 1.003 369 T CA -0.377 61.858 62.100 0.224 0.000 0.977 369 T CB 1.464 70.441 68.868 0.182 0.000 0.996 369 T HN 0.649 nan 8.240 nan 0.000 0.448 370 c N 5.733 124.646 118.600 0.521 0.000 2.281 370 c HA 0.726 5.296 4.570 0.000 0.000 0.323 370 c C 0.067 174.242 174.090 0.143 0.000 1.270 370 c CA -0.802 55.692 56.329 0.274 0.000 1.559 370 c CB -0.719 41.821 42.510 0.050 0.000 2.239 370 c HN 0.999 nan 8.230 nan 0.000 0.488 371 M N 7.455 127.090 119.600 0.058 0.000 2.055 371 M HA 0.556 5.036 4.480 0.000 0.000 0.346 371 M C -1.547 174.718 176.300 -0.058 0.000 1.074 371 M CA -0.327 54.888 55.300 -0.142 0.000 1.009 371 M CB 0.216 32.763 32.600 -0.089 0.000 1.423 371 M HN 0.580 nan 8.290 nan 0.000 0.410 372 I N 4.959 125.490 120.570 -0.066 0.000 2.312 372 I HA 0.422 4.593 4.170 0.000 0.000 0.290 372 I C 0.427 176.692 176.117 0.245 0.000 1.008 372 I CA -0.011 61.322 61.300 0.056 0.000 1.226 372 I CB 1.690 39.707 38.000 0.028 0.000 1.371 372 I HN 0.659 nan 8.210 nan 0.000 0.468 373 T N 0.408 115.088 114.554 0.210 0.000 2.907 373 T HA 0.416 4.766 4.350 0.000 0.000 0.290 373 T C -0.014 174.812 174.700 0.209 0.000 1.066 373 T CA -0.631 61.603 62.100 0.222 0.000 1.012 373 T CB 1.629 70.591 68.868 0.157 0.000 1.184 373 T HN 0.679 nan 8.240 nan 0.000 0.522 374 D N 0.202 120.671 120.400 0.116 0.000 2.911 374 D HA -0.145 4.496 4.640 0.000 0.000 0.227 374 D C -0.161 176.237 176.300 0.163 0.000 1.164 374 D CA 1.035 55.096 54.000 0.101 0.000 0.782 374 D CB -1.549 39.314 40.800 0.105 0.000 1.094 374 D HN 0.630 nan 8.370 nan 0.000 0.425 375 F N -0.558 119.449 119.950 0.095 0.000 2.408 375 F HA 0.780 5.307 4.527 0.000 0.000 0.325 375 F C -0.454 175.515 175.800 0.283 0.000 1.082 375 F CA -1.325 56.680 58.000 0.007 0.000 1.032 375 F CB 1.043 39.794 39.000 -0.415 0.000 1.259 375 F HN -0.141 nan 8.300 nan 0.000 0.503 376 F N 2.351 122.570 119.950 0.450 0.000 2.652 376 F HA 0.464 4.991 4.527 0.000 0.000 0.320 376 F C -2.849 173.236 175.800 0.476 0.000 1.115 376 F CA -1.851 56.400 58.000 0.418 0.000 1.053 376 F CB 1.847 41.019 39.000 0.287 0.000 1.297 376 F HN 0.422 nan 8.300 nan 0.000 0.471 377 P HA 0.169 nan 4.420 nan 0.000 0.297 377 P C -0.395 176.754 177.300 -0.253 0.000 1.303 377 P CA 0.088 62.668 63.100 -0.867 0.000 0.753 377 P CB 0.721 32.057 31.700 -0.606 0.000 1.281 378 E N -1.342 118.509 120.200 -0.581 0.000 2.478 378 E HA -0.036 4.314 4.350 0.000 0.000 0.198 378 E C -0.374 176.235 176.600 0.016 0.000 1.046 378 E CA 0.679 56.838 56.400 -0.403 0.000 0.870 378 E CB -1.315 27.871 29.700 -0.856 0.000 0.818 378 E HN 0.428 nan 8.360 nan 0.000 0.527 379 D N 0.892 121.292 120.400 -0.000 0.000 2.371 379 D HA 0.364 5.004 4.640 0.000 0.000 0.256 379 D C -0.258 176.039 176.300 -0.004 0.000 1.193 379 D CA 0.377 54.373 54.000 -0.006 0.000 0.881 379 D CB 0.629 41.428 40.800 -0.001 0.000 1.143 379 D HN 0.119 nan 8.370 nan 0.000 0.473 380 I N 1.011 121.549 120.570 -0.053 0.000 2.908 380 I HA 0.297 4.467 4.170 0.000 0.000 0.300 380 I C -1.349 174.704 176.117 -0.107 0.000 1.385 380 I CA -0.378 60.854 61.300 -0.113 0.000 1.004 380 I CB 2.235 39.999 38.000 -0.393 0.000 1.309 380 I HN 0.191 nan 8.210 nan 0.000 0.449 381 T N 4.931 119.420 114.554 -0.107 0.000 2.841 381 T HA 0.620 4.970 4.350 0.000 0.000 0.285 381 T C -1.207 173.432 174.700 -0.103 0.000 0.991 381 T CA -0.413 61.644 62.100 -0.072 0.000 0.966 381 T CB 1.762 70.602 68.868 -0.048 0.000 0.962 381 T HN 0.246 nan 8.240 nan 0.000 0.438 382 V N 4.372 124.231 119.914 -0.092 0.000 2.531 382 V HA 0.599 4.719 4.120 0.000 0.000 0.301 382 V C -0.364 175.587 176.094 -0.238 0.000 1.034 382 V CA -0.869 61.322 62.300 -0.182 0.000 0.865 382 V CB 1.745 33.476 31.823 -0.154 0.000 0.995 382 V HN 0.985 nan 8.190 nan 0.000 0.424 383 E N 2.835 122.809 120.200 -0.377 0.000 2.429 383 E HA 0.606 4.956 4.350 0.000 0.000 0.276 383 E C -1.985 174.276 176.600 -0.566 0.000 0.953 383 E CA -1.075 55.028 56.400 -0.494 0.000 0.787 383 E CB 2.213 31.851 29.700 -0.103 0.000 1.307 383 E HN 0.440 nan 8.360 nan 0.000 0.458 384 W N 0.522 121.565 121.300 -0.427 0.000 2.689 384 W HA 0.391 5.052 4.660 0.000 0.000 0.340 384 W C -0.519 176.050 176.519 0.083 0.000 1.060 384 W CA -0.405 56.878 57.345 -0.104 0.000 1.218 384 W CB 2.157 31.597 29.460 -0.034 0.000 1.410 384 W HN 0.380 nan 8.180 nan 0.000 0.528 385 Q N 1.845 121.867 119.800 0.369 0.000 2.310 385 Q HA 0.175 4.515 4.340 0.000 0.000 0.270 385 Q C -1.327 174.876 176.000 0.338 0.000 1.025 385 Q CA -0.898 55.085 55.803 0.300 0.000 0.772 385 Q CB 1.916 30.746 28.738 0.153 0.000 1.253 385 Q HN 0.475 nan 8.270 nan 0.000 0.450 386 W N 5.850 127.223 121.300 0.122 0.000 2.481 386 W HA 0.145 4.806 4.660 0.000 0.000 0.320 386 W C 0.210 176.663 176.519 -0.110 0.000 1.209 386 W CA 0.419 57.723 57.345 -0.068 0.000 1.400 386 W CB -0.068 29.400 29.460 0.014 0.000 1.361 386 W HN 0.793 nan 8.180 nan 0.000 0.456 387 N N 2.857 121.276 118.700 -0.468 0.000 3.921 387 N HA -0.255 4.486 4.740 0.000 0.000 0.220 387 N C 0.917 176.328 175.510 -0.165 0.000 0.235 387 N CA 2.754 55.544 53.050 -0.432 0.000 2.805 387 N CB -1.657 36.446 38.487 -0.640 0.000 1.351 387 N HN 0.659 nan 8.380 nan 0.000 0.341 388 G N 0.484 109.236 108.800 -0.080 0.000 3.873 388 G HA2 0.278 4.238 3.960 0.000 0.000 0.232 388 G HA3 0.278 4.238 3.960 0.000 0.000 0.232 388 G C -0.122 174.814 174.900 0.060 0.000 1.097 388 G CA 0.412 45.509 45.100 -0.006 0.000 0.889 388 G HN 0.447 nan 8.290 nan 0.000 0.532 389 Q N 0.744 120.619 119.800 0.126 0.000 2.248 389 Q HA 0.635 4.975 4.340 0.000 0.000 0.263 389 Q C -2.527 173.604 176.000 0.218 0.000 1.007 389 Q CA -1.974 53.934 55.803 0.175 0.000 0.877 389 Q CB 2.247 31.127 28.738 0.235 0.000 1.315 389 Q HN -0.040 nan 8.270 nan 0.000 0.454 390 P HA 0.176 nan 4.420 nan 0.000 0.272 390 P C -1.675 175.775 177.300 0.250 0.000 1.243 390 P CA 0.199 63.420 63.100 0.201 0.000 0.803 390 P CB 0.517 32.306 31.700 0.150 0.000 0.974 391 A N 0.744 123.744 122.820 0.299 0.000 2.429 391 A HA 0.326 4.646 4.320 0.000 0.000 0.289 391 A C 0.320 178.111 177.584 0.344 0.000 1.043 391 A CA -0.426 51.799 52.037 0.314 0.000 0.722 391 A CB 0.739 19.998 19.000 0.431 0.000 1.243 391 A HN 0.635 nan 8.150 nan 0.000 0.415 392 E N 1.411 121.697 120.200 0.144 0.000 2.481 392 E HA 0.031 4.381 4.350 0.000 0.000 0.198 392 E C 0.112 176.644 176.600 -0.113 0.000 1.027 392 E CA 0.035 56.428 56.400 -0.012 0.000 0.900 392 E CB 0.058 29.735 29.700 -0.038 0.000 0.993 392 E HN 0.481 nan 8.360 nan 0.000 0.482 393 N N 1.283 119.982 118.700 -0.002 0.000 3.331 393 N HA 0.087 4.827 4.740 0.000 0.000 0.303 393 N C -1.539 173.978 175.510 0.012 0.000 1.326 393 N CA -0.347 52.678 53.050 -0.041 0.000 1.207 393 N CB -0.241 38.221 38.487 -0.041 0.000 1.477 393 N HN 0.354 nan 8.380 nan 0.000 0.541 394 Y N -1.616 118.672 120.300 -0.020 0.000 2.597 394 Y HA 0.649 5.199 4.550 0.000 0.000 0.340 394 Y C -1.480 174.443 175.900 0.037 0.000 1.097 394 Y CA -1.241 56.845 58.100 -0.023 0.000 1.037 394 Y CB 1.193 39.686 38.460 0.055 0.000 1.305 394 Y HN -0.253 nan 8.280 nan 0.000 0.463 395 K N 2.575 123.149 120.400 0.290 0.000 2.443 395 K HA 0.373 4.693 4.320 0.000 0.000 0.252 395 K C -1.827 174.969 176.600 0.326 0.000 0.933 395 K CA -0.785 55.625 56.287 0.206 0.000 0.792 395 K CB 2.171 34.717 32.500 0.076 0.000 1.185 395 K HN 0.977 nan 8.250 nan 0.000 0.425 396 N N 0.569 119.450 118.700 0.301 0.000 2.399 396 N HA 0.275 5.015 4.740 0.000 0.000 0.295 396 N C -0.403 175.220 175.510 0.189 0.000 1.048 396 N CA -0.513 52.700 53.050 0.272 0.000 0.886 396 N CB 1.486 40.127 38.487 0.255 0.000 1.185 396 N HN 0.476 nan 8.380 nan 0.000 0.487 397 T N -0.561 114.115 114.554 0.204 0.000 2.904 397 T HA 0.149 4.499 4.350 0.000 0.000 0.290 397 T C 0.249 175.028 174.700 0.131 0.000 1.018 397 T CA -0.847 61.346 62.100 0.155 0.000 1.075 397 T CB 0.920 69.899 68.868 0.185 0.000 0.986 397 T HN 0.220 nan 8.240 nan 0.000 0.523 398 Q N 1.986 121.838 119.800 0.087 0.000 2.361 398 Q HA 0.237 4.577 4.340 0.000 0.000 0.276 398 Q C -2.212 173.818 176.000 0.051 0.000 1.022 398 Q CA -1.644 54.202 55.803 0.071 0.000 0.898 398 Q CB 0.195 28.966 28.738 0.055 0.000 1.246 398 Q HN 0.540 nan 8.270 nan 0.000 0.410 399 P HA 0.068 nan 4.420 nan 0.000 0.266 399 P C -0.540 176.754 177.300 -0.011 0.000 1.195 399 P CA 0.324 63.467 63.100 0.072 0.000 0.768 399 P CB 0.545 32.342 31.700 0.161 0.000 0.838 400 I N 2.698 123.096 120.570 -0.286 0.000 2.569 400 I HA 0.376 4.546 4.170 0.000 0.000 0.296 400 I C 0.193 176.119 176.117 -0.318 0.000 1.028 400 I CA -0.935 60.150 61.300 -0.358 0.000 1.082 400 I CB 1.827 39.354 38.000 -0.788 0.000 1.264 400 I HN 0.384 nan 8.210 nan 0.000 0.429 401 M N 4.943 124.350 119.600 -0.322 0.000 2.120 401 M HA 0.212 4.692 4.480 0.000 0.000 0.354 401 M C -0.086 176.095 176.300 -0.198 0.000 1.287 401 M CA -0.054 54.875 55.300 -0.617 0.000 1.103 401 M CB 0.381 32.586 32.600 -0.659 0.000 1.623 401 M HN 0.455 nan 8.290 nan 0.000 0.471 402 D N 2.741 123.092 120.400 -0.081 0.000 2.414 402 D HA 0.101 4.741 4.640 0.000 0.000 0.251 402 D C 1.111 177.399 176.300 -0.020 0.000 1.252 402 D CA 0.364 54.407 54.000 0.072 0.000 0.999 402 D CB 1.170 42.031 40.800 0.102 0.000 1.093 402 D HN 0.725 nan 8.370 nan 0.000 0.515 403 T N -0.907 113.650 114.554 0.005 0.000 2.720 403 T HA -0.242 4.108 4.350 0.000 0.000 0.268 403 T C 1.080 175.763 174.700 -0.029 0.000 1.037 403 T CA 1.501 63.594 62.100 -0.012 0.000 1.144 403 T CB -0.275 68.591 68.868 -0.003 0.000 0.864 403 T HN 0.463 nan 8.240 nan 0.000 0.444 404 D N 1.578 121.962 120.400 -0.027 0.000 2.371 404 D HA 0.181 4.821 4.640 0.000 0.000 0.234 404 D C 1.614 177.882 176.300 -0.052 0.000 1.049 404 D CA 0.748 54.728 54.000 -0.033 0.000 0.907 404 D CB -0.861 39.927 40.800 -0.020 0.000 0.891 404 D HN 0.651 nan 8.370 nan 0.000 0.531 405 G N -0.344 108.411 108.800 -0.074 0.000 2.234 405 G HA2 -0.292 3.668 3.960 0.000 0.000 0.235 405 G HA3 -0.292 3.668 3.960 0.000 0.000 0.235 405 G C 0.519 175.397 174.900 -0.037 0.000 0.997 405 G CA 0.476 45.529 45.100 -0.078 0.000 0.623 405 G HN 0.857 nan 8.290 nan 0.000 0.514 406 S N -0.564 115.117 115.700 -0.032 0.000 2.671 406 S HA 0.824 5.294 4.470 0.000 0.000 0.272 406 S C -0.134 174.356 174.600 -0.183 0.000 1.174 406 S CA -0.314 57.932 58.200 0.076 0.000 1.004 406 S CB 1.406 64.647 63.200 0.068 0.000 1.077 406 S HN 0.629 nan 8.310 nan 0.000 0.553 407 Y N -0.469 119.638 120.300 -0.321 0.000 2.605 407 Y HA 0.714 5.264 4.550 0.000 0.000 0.343 407 Y C -0.310 175.150 175.900 -0.733 0.000 1.036 407 Y CA -1.281 56.472 58.100 -0.579 0.000 1.065 407 Y CB 1.662 39.620 38.460 -0.837 0.000 1.288 407 Y HN 0.838 nan 8.280 nan 0.000 0.481 408 F N -1.323 118.451 119.950 -0.294 0.000 2.629 408 F HA 0.964 5.491 4.527 0.000 0.000 0.316 408 F C -1.889 174.031 175.800 0.201 0.000 1.081 408 F CA -1.471 56.497 58.000 -0.053 0.000 0.954 408 F CB 1.215 40.224 39.000 0.015 0.000 1.337 408 F HN 0.235 nan 8.300 nan 0.000 0.474 409 V N 1.269 121.485 119.914 0.503 0.000 3.077 409 V HA 0.423 4.543 4.120 0.000 0.000 0.299 409 V C -1.775 174.494 176.094 0.293 0.000 1.276 409 V CA -0.943 61.593 62.300 0.394 0.000 0.993 409 V CB 2.273 34.305 31.823 0.349 0.000 1.076 409 V HN 0.802 nan 8.190 nan 0.000 0.434 410 Y N 1.114 121.595 120.300 0.302 0.000 2.446 410 Y HA 0.719 5.269 4.550 0.000 0.000 0.345 410 Y C 0.314 176.353 175.900 0.232 0.000 0.984 410 Y CA -0.497 57.759 58.100 0.260 0.000 1.058 410 Y CB 2.334 40.939 38.460 0.241 0.000 1.220 410 Y HN 0.551 nan 8.280 nan 0.000 0.455 411 S N 3.137 119.081 115.700 0.408 0.000 2.502 411 S HA 0.490 4.960 4.470 0.000 0.000 0.304 411 S C -1.206 173.653 174.600 0.433 0.000 1.097 411 S CA -0.836 57.625 58.200 0.435 0.000 1.045 411 S CB 0.593 64.080 63.200 0.477 0.000 1.019 411 S HN 0.639 nan 8.310 nan 0.000 0.481 412 K N 4.362 124.926 120.400 0.273 0.000 2.339 412 K HA 0.510 4.830 4.320 0.000 0.000 0.264 412 K C -1.455 175.062 176.600 -0.139 0.000 0.986 412 K CA -0.788 55.532 56.287 0.055 0.000 0.866 412 K CB 0.924 33.446 32.500 0.038 0.000 1.103 412 K HN 0.519 nan 8.250 nan 0.000 0.441 413 L N 4.962 125.859 121.223 -0.543 0.000 2.287 413 L HA 0.428 4.768 4.340 0.000 0.000 0.287 413 L C -1.069 175.501 176.870 -0.501 0.000 1.022 413 L CA -0.219 54.179 54.840 -0.737 0.000 0.814 413 L CB 1.031 42.087 42.059 -1.672 0.000 1.217 413 L HN 0.599 nan 8.230 nan 0.000 0.420 414 N N 3.983 122.504 118.700 -0.300 0.000 2.509 414 N HA 0.648 5.388 4.740 0.000 0.000 0.287 414 N C -1.145 174.233 175.510 -0.219 0.000 1.121 414 N CA -0.231 52.677 53.050 -0.238 0.000 0.977 414 N CB 2.249 40.646 38.487 -0.149 0.000 1.167 414 N HN 0.468 nan 8.380 nan 0.000 0.476 415 V N -0.784 119.009 119.914 -0.202 0.000 2.610 415 V HA 0.284 4.404 4.120 0.000 0.000 0.298 415 V C -0.244 175.813 176.094 -0.061 0.000 1.067 415 V CA -1.205 61.020 62.300 -0.125 0.000 0.894 415 V CB 1.339 33.044 31.823 -0.197 0.000 1.015 415 V HN 0.708 nan 8.190 nan 0.000 0.432 416 Q N 3.082 122.866 119.800 -0.027 0.000 2.242 416 Q HA 0.187 4.527 4.340 0.000 0.000 0.284 416 Q C 0.791 176.812 176.000 0.034 0.000 1.130 416 Q CA 0.150 55.949 55.803 -0.007 0.000 0.940 416 Q CB 0.695 29.428 28.738 -0.008 0.000 1.146 416 Q HN 0.824 nan 8.270 nan 0.000 0.388 417 K N 3.453 123.872 120.400 0.030 0.000 2.258 417 K HA -0.446 3.874 4.320 0.000 0.000 0.100 417 K C 0.493 177.169 176.600 0.127 0.000 1.153 417 K CA 2.306 58.634 56.287 0.068 0.000 0.617 417 K CB -1.318 31.215 32.500 0.054 0.000 0.467 417 K HN 1.143 nan 8.250 nan 0.000 1.045 418 S N -1.001 114.773 115.700 0.122 0.000 4.117 418 S HA -0.445 4.026 4.470 0.000 0.000 0.538 418 S C 1.464 176.188 174.600 0.208 0.000 0.983 418 S CA 2.399 60.684 58.200 0.141 0.000 3.437 418 S CB -1.910 61.366 63.200 0.127 0.000 2.298 418 S HN 0.612 nan 8.310 nan 0.000 0.460 419 N N 0.638 119.496 118.700 0.263 0.000 1.762 419 N HA -0.389 4.351 4.740 0.000 0.000 0.132 419 N C 1.321 177.095 175.510 0.439 0.000 0.550 419 N CA 2.400 55.693 53.050 0.406 0.000 0.810 419 N CB -0.915 37.932 38.487 0.600 0.000 0.777 419 N HN 0.728 nan 8.380 nan 0.000 1.302 420 W N 1.733 123.166 121.300 0.222 0.000 2.308 420 W HA -0.406 4.254 4.660 0.000 0.000 0.343 420 W C 2.476 179.095 176.519 0.166 0.000 1.408 420 W CA 2.220 59.656 57.345 0.151 0.000 1.237 420 W CB -0.559 28.907 29.460 0.009 0.000 1.057 420 W HN 0.240 nan 8.180 nan 0.000 0.487 421 E N 0.661 120.587 120.200 -0.456 0.000 2.047 421 E HA 0.007 4.357 4.350 0.000 0.000 0.191 421 E C 0.439 176.890 176.600 -0.248 0.000 0.987 421 E CA 1.703 57.765 56.400 -0.564 0.000 0.799 421 E CB -0.585 28.939 29.700 -0.294 0.000 0.752 421 E HN 0.207 nan 8.360 nan 0.000 0.449 422 A N -0.124 122.649 122.820 -0.078 0.000 2.654 422 A HA 0.697 5.017 4.320 0.000 0.000 0.345 422 A C 0.153 177.759 177.584 0.037 0.000 1.368 422 A CA 0.150 52.171 52.037 -0.027 0.000 0.895 422 A CB 0.163 19.162 19.000 -0.001 0.000 1.143 422 A HN 0.285 nan 8.150 nan 0.000 0.490 423 G N 1.295 110.108 108.800 0.022 0.000 2.336 423 G HA2 0.319 4.279 3.960 0.000 0.000 0.286 423 G HA3 0.319 4.279 3.960 0.000 0.000 0.286 423 G C -1.137 173.747 174.900 -0.026 0.000 1.269 423 G CA -0.935 44.206 45.100 0.068 0.000 0.873 423 G HN 0.626 nan 8.290 nan 0.000 0.494 424 N N 0.272 118.908 118.700 -0.106 0.000 2.381 424 N HA 0.415 5.156 4.740 0.000 0.000 0.241 424 N C 0.256 175.425 175.510 -0.568 0.000 1.279 424 N CA 0.490 53.247 53.050 -0.489 0.000 0.896 424 N CB 0.448 38.281 38.487 -1.091 0.000 1.118 424 N HN 0.545 nan 8.380 nan 0.000 0.438 425 T N 0.730 114.946 114.554 -0.564 0.000 2.910 425 T HA 0.352 4.703 4.350 0.000 0.000 0.293 425 T C -0.366 174.019 174.700 -0.524 0.000 1.015 425 T CA -0.053 61.834 62.100 -0.354 0.000 1.094 425 T CB -0.019 68.743 68.868 -0.177 0.000 0.968 425 T HN 0.205 nan 8.240 nan 0.000 0.521 426 F N 1.066 121.147 119.950 0.218 0.000 2.467 426 F HA 0.476 5.003 4.527 0.000 0.000 0.336 426 F C 0.718 176.722 175.800 0.341 0.000 1.123 426 F CA -0.802 57.417 58.000 0.365 0.000 0.964 426 F CB 1.950 41.235 39.000 0.475 0.000 1.136 426 F HN 0.429 nan 8.300 nan 0.000 0.447 427 T N 1.873 116.677 114.554 0.417 0.000 2.841 427 T HA 0.260 4.610 4.350 0.000 0.000 0.283 427 T C -1.222 173.383 174.700 -0.159 0.000 1.000 427 T CA -0.572 61.608 62.100 0.132 0.000 0.977 427 T CB 1.524 70.420 68.868 0.047 0.000 0.979 427 T HN 0.731 nan 8.240 nan 0.000 0.446 428 c N 3.950 122.259 118.600 -0.485 0.000 2.223 428 c HA 0.682 5.252 4.570 0.000 0.000 0.324 428 c C 0.734 174.511 174.090 -0.521 0.000 1.196 428 c CA -0.498 55.267 56.329 -0.940 0.000 1.628 428 c CB -1.423 40.475 42.510 -1.020 0.000 2.229 428 c HN 0.878 nan 8.230 nan 0.000 0.486 429 S N 5.072 120.512 115.700 -0.433 0.000 2.438 429 S HA 0.695 5.166 4.470 0.000 0.000 0.293 429 S C -0.599 173.829 174.600 -0.287 0.000 1.141 429 S CA -0.391 57.646 58.200 -0.272 0.000 1.080 429 S CB 0.531 63.714 63.200 -0.029 0.000 0.978 429 S HN 0.726 nan 8.310 nan 0.000 0.479 430 V N 6.100 125.806 119.914 -0.347 0.000 2.604 430 V HA 0.584 4.704 4.120 0.000 0.000 0.305 430 V C -0.948 175.052 176.094 -0.157 0.000 1.043 430 V CA -0.818 61.329 62.300 -0.256 0.000 0.888 430 V CB 1.616 33.265 31.823 -0.290 0.000 0.995 430 V HN 0.776 nan 8.190 nan 0.000 0.429 431 L N 4.451 125.641 121.223 -0.054 0.000 2.333 431 L HA 0.702 5.042 4.340 0.000 0.000 0.280 431 L C -0.606 176.268 176.870 0.006 0.000 1.004 431 L CA -0.142 54.716 54.840 0.031 0.000 0.820 431 L CB 1.386 43.477 42.059 0.054 0.000 1.247 431 L HN 0.790 nan 8.230 nan 0.000 0.416 432 H N -0.073 118.942 119.070 -0.092 0.000 3.046 432 H HA 0.186 4.742 4.556 0.000 0.000 0.363 432 H C 0.302 175.582 175.328 -0.080 0.000 1.203 432 H CA -0.464 55.510 56.048 -0.125 0.000 1.169 432 H CB 1.725 31.385 29.762 -0.170 0.000 1.851 432 H HN 0.725 nan 8.280 nan 0.000 0.546 433 E N 2.229 122.093 120.200 -0.560 0.000 2.265 433 E HA -0.098 4.252 4.350 0.000 0.000 0.196 433 E C 1.227 177.859 176.600 0.053 0.000 0.996 433 E CA 1.291 57.458 56.400 -0.388 0.000 0.832 433 E CB -0.187 29.296 29.700 -0.361 0.000 0.756 433 E HN 0.810 nan 8.360 nan 0.000 0.491 434 G N 0.554 109.499 108.800 0.241 0.000 2.880 434 G HA2 0.090 4.050 3.960 0.000 0.000 0.209 434 G HA3 0.090 4.050 3.960 0.000 0.000 0.209 434 G C 0.663 175.739 174.900 0.294 0.000 1.157 434 G CA -0.294 45.020 45.100 0.356 0.000 0.779 434 G HN 0.049 nan 8.290 nan 0.000 0.539 435 L N 0.087 121.483 121.223 0.288 0.000 2.439 435 L HA 0.318 4.659 4.340 0.000 0.000 0.261 435 L C 0.608 177.601 176.870 0.204 0.000 1.153 435 L CA -1.224 53.740 54.840 0.206 0.000 0.808 435 L CB 0.740 42.886 42.059 0.145 0.000 1.126 435 L HN 0.126 nan 8.230 nan 0.000 0.460 436 H N 2.760 121.866 119.070 0.060 0.000 2.848 436 H HA 0.027 4.584 4.556 0.000 0.000 0.341 436 H C 0.518 175.850 175.328 0.006 0.000 1.060 436 H CA 0.289 56.346 56.048 0.015 0.000 1.444 436 H CB 0.343 30.108 29.762 0.007 0.000 1.446 436 H HN 0.550 nan 8.280 nan 0.000 0.583 437 N N 3.097 121.516 118.700 -0.469 0.000 2.732 437 N HA -0.310 4.431 4.740 0.000 0.000 0.250 437 N C -0.033 175.441 175.510 -0.059 0.000 1.097 437 N CA 1.559 54.413 53.050 -0.327 0.000 0.812 437 N CB -1.734 36.605 38.487 -0.247 0.000 1.148 437 N HN 1.007 nan 8.380 nan 0.000 0.572 438 H N -2.919 116.149 119.070 -0.005 0.000 3.329 438 H HA -0.246 4.310 4.556 0.000 0.000 0.245 438 H C 0.364 175.752 175.328 0.100 0.000 1.099 438 H CA 1.852 57.923 56.048 0.038 0.000 1.186 438 H CB -0.840 28.930 29.762 0.014 0.000 1.243 438 H HN 0.698 nan 8.280 nan 0.000 0.319 439 H N -0.593 118.518 119.070 0.068 0.000 3.017 439 H HA 0.580 5.136 4.556 0.000 0.000 0.346 439 H C -1.233 174.090 175.328 -0.009 0.000 1.286 439 H CA 0.377 56.433 56.048 0.013 0.000 1.120 439 H CB 3.009 32.769 29.762 -0.003 0.000 1.860 439 H HN 0.105 nan 8.280 nan 0.000 0.542 440 T N 1.598 115.654 114.554 -0.830 0.000 2.830 440 T HA 0.358 4.708 4.350 0.000 0.000 0.322 440 T C -1.742 172.588 174.700 -0.616 0.000 1.501 440 T CA -0.598 61.186 62.100 -0.526 0.000 1.036 440 T CB 1.573 70.289 68.868 -0.253 0.000 1.379 440 T HN 0.687 nan 8.240 nan 0.000 0.493 441 E N 1.858 121.874 120.200 -0.307 0.000 2.314 441 E HA 0.606 4.956 4.350 0.000 0.000 0.272 441 E C -1.250 175.266 176.600 -0.140 0.000 0.884 441 E CA -1.207 55.063 56.400 -0.217 0.000 0.753 441 E CB 1.874 31.517 29.700 -0.095 0.000 1.213 441 E HN 0.183 nan 8.360 nan 0.000 0.432 442 K N 1.332 121.648 120.400 -0.139 0.000 2.482 442 K HA 0.556 4.876 4.320 0.000 0.000 0.251 442 K C -1.119 175.469 176.600 -0.020 0.000 0.936 442 K CA -0.689 55.555 56.287 -0.072 0.000 0.791 442 K CB 2.252 34.699 32.500 -0.090 0.000 1.213 442 K HN 0.407 nan 8.250 nan 0.000 0.428 443 S N 1.849 117.583 115.700 0.057 0.000 2.600 443 S HA 0.708 5.179 4.470 0.000 0.000 0.300 443 S C -0.556 174.181 174.600 0.228 0.000 1.087 443 S CA -0.799 57.487 58.200 0.143 0.000 0.965 443 S CB 1.613 64.874 63.200 0.102 0.000 1.089 443 S HN 0.366 nan 8.310 nan 0.000 0.496 444 L N 1.175 122.623 121.223 0.374 0.000 2.371 444 L HA 0.822 5.162 4.340 0.000 0.000 0.262 444 L C -0.266 176.924 176.870 0.533 0.000 1.006 444 L CA -0.325 54.809 54.840 0.489 0.000 0.818 444 L CB 2.270 44.724 42.059 0.658 0.000 1.354 444 L HN 0.702 nan 8.230 nan 0.000 0.415 445 S N 0.000 115.877 115.700 0.295 0.000 2.498 445 S HA 0.000 4.470 4.470 0.000 0.000 0.327 445 S CA 0.000 58.094 58.200 -0.177 0.000 1.107 445 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 445 S HN 0.000 nan 8.310 nan 0.000 0.517