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 1kog_1_E DATA FIRST_RESID 242 DATA SEQUENCE RDHRKIGKQL DLYHMQEEAP GMVFWHNDGW TIFRELEVFV RSKLKEYQYQ DATA SEQUENCE EVKGPFMMDR VLWEKTGHWD NYKDAMFTTS SENREYCIKP MNCPGHVQIF DATA SEQUENCE NQGLKSYRDL PLRMAEFGSC HRNEPSGSLH GLMRVRGFTQ DDAHIFCTEE DATA SEQUENCE QIRDEVNGCI RLVYDMYSTF GFEKIVVKLS TRPEKRIGSD EMWDRAEADL DATA SEQUENCE AVALEENNIP FEYQLGEGAF YGPKIEFTLY DCLDRAWQCG TVQLDFSLPS DATA SEQUENCE RLSASYVGED NERKVPVMIH RAILGSMERF IGILTEEFAG FFPTWLAPVQ DATA SEQUENCE VVIMNITDSQ SEYVNELTQK LSNAGIRVKA DLRNEKIGFK IREHTLRRVP DATA SEQUENCE YMLVCGDKEV ESGKVAVRTR RGKDLGSMDV NEVIEKLQQE IRSRSLKQLE DATA SEQUENCE E 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 242 R HA 0.000 nan 4.340 nan 0.000 0.208 242 R C 0.000 176.349 176.300 0.082 0.000 0.893 242 R CA 0.000 56.136 56.100 0.059 0.000 0.921 242 R CB 0.000 30.331 30.300 0.053 0.000 0.687 243 D N 1.070 121.508 120.400 0.063 0.000 2.348 243 D HA 0.043 4.684 4.640 0.002 0.000 0.253 243 D C 1.587 177.903 176.300 0.027 0.000 1.161 243 D CA 0.166 54.198 54.000 0.053 0.000 0.876 243 D CB 0.683 41.480 40.800 -0.006 0.000 1.160 243 D HN 0.492 nan 8.370 nan 0.000 0.459 244 H N 4.675 123.796 119.070 0.086 0.000 2.289 244 H HA -0.175 4.382 4.556 0.002 0.000 0.296 244 H C 1.479 176.873 175.328 0.109 0.000 1.091 244 H CA 1.324 57.437 56.048 0.110 0.000 1.274 244 H CB -0.254 29.571 29.762 0.105 0.000 1.364 244 H HN 0.465 nan 8.280 nan 0.000 0.490 245 R N 0.935 121.044 120.500 -0.652 0.000 2.174 245 R HA -0.176 4.165 4.340 0.002 0.000 0.253 245 R C 2.630 178.832 176.300 -0.163 0.000 1.165 245 R CA 2.100 58.002 56.100 -0.330 0.000 0.984 245 R CB -0.164 29.896 30.300 -0.399 0.000 0.873 245 R HN 0.471 nan 8.270 nan 0.000 0.456 246 K N 0.929 121.261 120.400 -0.114 0.000 2.029 246 K HA -0.038 4.283 4.320 0.002 0.000 0.205 246 K C 2.031 178.616 176.600 -0.025 0.000 1.042 246 K CA 0.954 57.202 56.287 -0.065 0.000 0.949 246 K CB -0.005 32.475 32.500 -0.033 0.000 0.740 246 K HN 0.036 nan 8.250 nan 0.000 0.442 247 I N 1.234 121.823 120.570 0.032 0.000 2.300 247 I HA -0.237 3.934 4.170 0.002 0.000 0.252 247 I C 2.373 178.548 176.117 0.096 0.000 1.119 247 I CA 1.379 62.725 61.300 0.077 0.000 1.384 247 I CB -0.799 37.277 38.000 0.127 0.000 1.062 247 I HN 0.410 nan 8.210 nan 0.000 0.426 248 G N 1.342 110.199 108.800 0.095 0.000 2.434 248 G HA2 -0.188 3.773 3.960 0.002 0.000 0.214 248 G HA3 -0.188 3.773 3.960 0.002 0.000 0.214 248 G C 1.699 176.510 174.900 -0.148 0.000 1.202 248 G CA 0.382 45.521 45.100 0.066 0.000 0.788 248 G HN 0.158 nan 8.290 nan 0.000 0.539 249 K N 0.370 120.625 120.400 -0.242 0.000 2.152 249 K HA -0.073 4.248 4.320 0.002 0.000 0.206 249 K C 2.641 179.166 176.600 -0.124 0.000 1.048 249 K CA 0.886 57.030 56.287 -0.237 0.000 0.933 249 K CB -0.360 32.022 32.500 -0.197 0.000 0.721 249 K HN 0.301 nan 8.250 nan 0.000 0.447 250 Q N 0.446 120.209 119.800 -0.062 0.000 2.002 250 Q HA -0.057 4.284 4.340 0.002 0.000 0.204 250 Q C 2.029 178.031 176.000 0.004 0.000 0.988 250 Q CA 1.263 57.056 55.803 -0.017 0.000 0.843 250 Q CB -0.234 28.511 28.738 0.010 0.000 0.908 250 Q HN 0.342 nan 8.270 nan 0.000 0.420 251 L N 1.122 122.368 121.223 0.037 0.000 2.653 251 L HA 0.063 4.404 4.340 0.002 0.000 0.232 251 L C 0.036 176.945 176.870 0.065 0.000 1.169 251 L CA -0.090 54.792 54.840 0.069 0.000 0.951 251 L CB -0.271 41.867 42.059 0.133 0.000 1.181 251 L HN 0.236 nan 8.230 nan 0.000 0.460 252 D N 0.187 120.588 120.400 0.002 0.000 2.811 252 D HA -0.230 4.411 4.640 0.002 0.000 0.231 252 D C 1.066 177.393 176.300 0.046 0.000 1.157 252 D CA 0.587 54.566 54.000 -0.035 0.000 0.716 252 D CB -0.766 40.062 40.800 0.047 0.000 1.077 252 D HN 0.323 nan 8.370 nan 0.000 0.428 253 L N -1.098 120.188 121.223 0.106 0.000 2.362 253 L HA 0.005 4.346 4.340 0.002 0.000 0.219 253 L C 1.147 178.296 176.870 0.466 0.000 1.134 253 L CA 1.389 56.421 54.840 0.320 0.000 0.807 253 L CB -0.717 41.582 42.059 0.399 0.000 0.927 253 L HN 0.520 nan 8.230 nan 0.000 0.447 254 Y N -3.144 117.095 120.300 -0.102 0.000 3.058 254 Y HA 0.398 4.949 4.550 0.002 0.000 0.407 254 Y C -0.848 174.877 175.900 -0.292 0.000 1.316 254 Y CA -1.907 56.109 58.100 -0.140 0.000 1.118 254 Y CB 0.334 38.663 38.460 -0.217 0.000 2.638 254 Y HN 0.023 nan 8.280 nan 0.000 0.378 255 H N 1.088 120.063 119.070 -0.160 0.000 2.950 255 H HA 0.742 5.299 4.556 0.002 0.000 0.307 255 H C -2.113 173.316 175.328 0.168 0.000 1.403 255 H CA -1.155 54.753 56.048 -0.234 0.000 1.145 255 H CB 1.463 31.117 29.762 -0.179 0.000 1.844 255 H HN 0.927 nan 8.280 nan 0.000 0.515 256 M N 1.629 121.124 119.600 -0.176 0.000 2.531 256 M HA 0.340 4.821 4.480 0.002 0.000 0.286 256 M C -1.205 175.061 176.300 -0.056 0.000 1.232 256 M CA -0.624 54.615 55.300 -0.103 0.000 0.877 256 M CB 3.390 36.048 32.600 0.097 0.000 1.726 256 M HN 0.591 nan 8.290 nan 0.000 0.463 257 Q N 0.387 120.176 119.800 -0.018 0.000 2.416 257 Q HA 0.287 4.628 4.340 0.002 0.000 0.279 257 Q C 0.184 176.236 176.000 0.086 0.000 1.101 257 Q CA -0.616 55.196 55.803 0.014 0.000 0.830 257 Q CB 2.231 30.927 28.738 -0.070 0.000 1.402 257 Q HN 0.778 nan 8.270 nan 0.000 0.445 258 E N 0.581 120.821 120.200 0.067 0.000 2.152 258 E HA -0.191 4.160 4.350 0.002 0.000 0.192 258 E C 1.038 177.693 176.600 0.092 0.000 0.983 258 E CA 1.397 57.843 56.400 0.076 0.000 0.818 258 E CB 0.026 29.759 29.700 0.056 0.000 0.758 258 E HN 0.572 nan 8.360 nan 0.000 0.467 259 E N 1.226 121.482 120.200 0.093 0.000 2.515 259 E HA -0.042 4.309 4.350 0.002 0.000 0.201 259 E C 0.148 176.822 176.600 0.124 0.000 1.071 259 E CA 0.882 57.341 56.400 0.098 0.000 0.880 259 E CB 0.127 29.880 29.700 0.089 0.000 0.828 259 E HN 0.336 nan 8.360 nan 0.000 0.540 260 A N 2.538 125.455 122.820 0.163 0.000 3.216 260 A HA 0.329 4.650 4.320 0.002 0.000 0.321 260 A C -2.620 175.058 177.584 0.157 0.000 1.042 260 A CA -1.340 50.797 52.037 0.166 0.000 0.838 260 A CB 0.562 19.716 19.000 0.256 0.000 1.136 260 A HN -0.062 nan 8.150 nan 0.000 0.483 261 P HA 0.231 nan 4.420 nan 0.000 0.271 261 P C 0.919 178.306 177.300 0.145 0.000 1.233 261 P CA 1.616 64.797 63.100 0.134 0.000 0.764 261 P CB 0.849 32.629 31.700 0.132 0.000 0.825 262 G N 3.200 112.083 108.800 0.137 0.000 2.160 262 G HA2 -0.203 3.758 3.960 0.002 0.000 0.251 262 G HA3 -0.203 3.758 3.960 0.002 0.000 0.251 262 G C 0.036 175.013 174.900 0.129 0.000 1.008 262 G CA -0.246 44.939 45.100 0.142 0.000 0.724 262 G HN 0.470 nan 8.290 nan 0.000 0.514 263 M N 0.548 120.209 119.600 0.101 0.000 2.190 263 M HA 0.447 4.928 4.480 0.002 0.000 0.312 263 M C 0.281 176.580 176.300 -0.001 0.000 0.990 263 M CA -0.960 54.367 55.300 0.044 0.000 0.927 263 M CB 1.619 34.218 32.600 -0.002 0.000 1.571 263 M HN -0.083 nan 8.290 nan 0.000 0.427 264 V N 3.521 123.399 119.914 -0.058 0.000 2.649 264 V HA 0.244 4.365 4.120 0.002 0.000 0.292 264 V C -0.291 175.680 176.094 -0.206 0.000 1.055 264 V CA -0.056 62.136 62.300 -0.180 0.000 1.023 264 V CB 0.613 32.123 31.823 -0.522 0.000 0.992 264 V HN 0.600 nan 8.190 nan 0.000 0.480 265 F N 3.011 122.853 119.950 -0.180 0.000 2.344 265 F HA 0.381 4.909 4.527 0.002 0.000 0.344 265 F C 0.142 176.060 175.800 0.195 0.000 1.140 265 F CA -0.761 57.214 58.000 -0.041 0.000 1.256 265 F CB 0.338 39.184 39.000 -0.258 0.000 1.573 265 F HN 0.492 nan 8.300 nan 0.000 0.547 266 W N 2.370 123.857 121.300 0.313 0.000 2.607 266 W HA 0.037 4.698 4.660 0.002 0.000 0.336 266 W C 0.809 177.554 176.519 0.376 0.000 1.439 266 W CA 0.192 57.776 57.345 0.398 0.000 1.346 266 W CB -0.193 29.505 29.460 0.397 0.000 1.425 266 W HN 0.350 nan 8.180 nan 0.000 0.565 267 H N 1.793 121.187 119.070 0.540 0.000 2.544 267 H HA -0.024 4.533 4.556 0.002 0.000 0.365 267 H C 1.654 177.211 175.328 0.382 0.000 1.268 267 H CA -0.080 56.194 56.048 0.376 0.000 1.400 267 H CB 0.573 30.516 29.762 0.301 0.000 1.538 267 H HN 0.399 nan 8.280 nan 0.000 0.597 268 N N 0.909 119.810 118.700 0.334 0.000 2.037 268 N HA -0.238 4.503 4.740 0.002 0.000 0.196 268 N C 0.793 176.492 175.510 0.315 0.000 1.034 268 N CA 2.032 55.249 53.050 0.279 0.000 0.861 268 N CB 0.006 38.595 38.487 0.170 0.000 1.039 268 N HN 0.611 nan 8.380 nan 0.000 0.427 269 D N -0.367 120.199 120.400 0.277 0.000 2.144 269 D HA -0.091 4.550 4.640 0.002 0.000 0.199 269 D C 1.839 178.268 176.300 0.215 0.000 0.984 269 D CA 1.282 55.400 54.000 0.196 0.000 0.834 269 D CB -0.541 40.349 40.800 0.151 0.000 0.955 269 D HN 0.493 nan 8.370 nan 0.000 0.465 270 G N 0.465 109.511 108.800 0.410 0.000 2.418 270 G HA2 -0.254 3.707 3.960 0.002 0.000 0.217 270 G HA3 -0.254 3.707 3.960 0.002 0.000 0.217 270 G C 1.502 176.626 174.900 0.374 0.000 1.158 270 G CA 0.249 45.688 45.100 0.565 0.000 0.771 270 G HN 0.322 nan 8.290 nan 0.000 0.545 271 W N 1.699 123.140 121.300 0.235 0.000 2.318 271 W HA -0.217 4.444 4.660 0.002 0.000 0.313 271 W C 2.472 178.947 176.519 -0.074 0.000 1.221 271 W CA 2.053 59.366 57.345 -0.053 0.000 1.266 271 W CB -0.499 28.952 29.460 -0.014 0.000 1.150 271 W HN 0.249 nan 8.180 nan 0.000 0.496 272 T N 1.642 116.181 114.554 -0.024 0.000 2.685 272 T HA -0.279 4.072 4.350 0.002 0.000 0.268 272 T C 1.691 176.240 174.700 -0.253 0.000 1.034 272 T CA 2.290 64.314 62.100 -0.127 0.000 1.149 272 T CB -0.596 68.247 68.868 -0.042 0.000 0.860 272 T HN 0.176 nan 8.240 nan 0.000 0.449 273 I N 0.009 120.411 120.570 -0.280 0.000 2.142 273 I HA -0.117 4.054 4.170 0.002 0.000 0.240 273 I C 2.139 178.028 176.117 -0.380 0.000 1.078 273 I CA 1.196 62.262 61.300 -0.390 0.000 1.343 273 I CB -0.414 37.308 38.000 -0.462 0.000 1.046 273 I HN 0.109 nan 8.210 nan 0.000 0.405 274 F N 1.878 121.411 119.950 -0.695 0.000 2.043 274 F HA -0.281 4.247 4.527 0.002 0.000 0.297 274 F C 2.749 178.094 175.800 -0.758 0.000 1.121 274 F CA 1.864 59.330 58.000 -0.890 0.000 1.199 274 F CB -0.572 37.503 39.000 -1.541 0.000 0.968 274 F HN -0.127 nan 8.300 nan 0.000 0.478 275 R N 0.058 120.256 120.500 -0.503 0.000 2.080 275 R HA -0.241 4.100 4.340 0.002 0.000 0.236 275 R C 2.265 178.501 176.300 -0.107 0.000 1.137 275 R CA 1.956 57.844 56.100 -0.353 0.000 0.943 275 R CB -0.623 29.388 30.300 -0.482 0.000 0.846 275 R HN 0.307 nan 8.270 nan 0.000 0.431 276 E N 0.554 120.683 120.200 -0.118 0.000 2.209 276 E HA -0.165 4.186 4.350 0.002 0.000 0.196 276 E C 1.862 178.560 176.600 0.164 0.000 0.993 276 E CA 1.083 57.499 56.400 0.027 0.000 0.819 276 E CB -0.174 29.499 29.700 -0.044 0.000 0.745 276 E HN 0.400 nan 8.360 nan 0.000 0.477 277 L N 0.050 121.290 121.223 0.028 0.000 2.131 277 L HA -0.085 4.256 4.340 0.002 0.000 0.206 277 L C 2.338 179.305 176.870 0.162 0.000 1.087 277 L CA 1.106 56.008 54.840 0.103 0.000 0.767 277 L CB -0.365 41.597 42.059 -0.161 0.000 0.917 277 L HN 0.188 nan 8.230 nan 0.000 0.441 278 E N 0.118 120.392 120.200 0.123 0.000 2.023 278 E HA -0.249 4.102 4.350 0.002 0.000 0.196 278 E C 2.213 179.008 176.600 0.324 0.000 1.003 278 E CA 1.880 58.513 56.400 0.388 0.000 0.809 278 E CB -0.424 29.578 29.700 0.503 0.000 0.755 278 E HN 0.445 nan 8.360 nan 0.000 0.449 279 V N 0.239 120.275 119.914 0.203 0.000 2.380 279 V HA -0.287 3.834 4.120 0.002 0.000 0.251 279 V C 2.124 178.298 176.094 0.133 0.000 1.063 279 V CA 2.047 64.427 62.300 0.133 0.000 1.055 279 V CB -0.848 31.044 31.823 0.115 0.000 0.657 279 V HN 0.216 nan 8.190 nan 0.000 0.455 280 F N 1.373 121.355 119.950 0.054 0.000 2.084 280 F HA -0.048 4.480 4.527 0.002 0.000 0.296 280 F C 2.202 177.982 175.800 -0.033 0.000 1.111 280 F CA 2.268 60.261 58.000 -0.011 0.000 1.224 280 F CB -0.694 38.349 39.000 0.073 0.000 0.991 280 F HN 0.059 nan 8.300 nan 0.000 0.471 281 V N 1.901 121.715 119.914 -0.167 0.000 2.255 281 V HA -0.327 3.794 4.120 0.002 0.000 0.247 281 V C 2.667 178.645 176.094 -0.194 0.000 1.051 281 V CA 2.193 64.320 62.300 -0.287 0.000 1.018 281 V CB -0.905 30.837 31.823 -0.134 0.000 0.641 281 V HN 0.287 nan 8.190 nan 0.000 0.445 282 R N 0.359 120.873 120.500 0.024 0.000 2.143 282 R HA -0.246 4.095 4.340 0.002 0.000 0.239 282 R C 2.670 178.882 176.300 -0.147 0.000 1.126 282 R CA 2.106 58.176 56.100 -0.049 0.000 0.927 282 R CB -1.431 28.840 30.300 -0.048 0.000 0.860 282 R HN 0.592 nan 8.270 nan 0.000 0.433 283 S N 0.701 116.300 115.700 -0.169 0.000 2.380 283 S HA -0.207 4.264 4.470 0.002 0.000 0.229 283 S C 1.911 176.351 174.600 -0.267 0.000 1.050 283 S CA 1.724 59.806 58.200 -0.196 0.000 1.100 283 S CB -0.052 63.028 63.200 -0.201 0.000 0.984 283 S HN 0.186 nan 8.310 nan 0.000 0.434 284 K N 0.822 120.951 120.400 -0.451 0.000 2.097 284 K HA 0.049 4.370 4.320 0.002 0.000 0.206 284 K C 2.181 178.504 176.600 -0.462 0.000 1.049 284 K CA 1.152 57.147 56.287 -0.486 0.000 0.933 284 K CB -0.819 31.271 32.500 -0.684 0.000 0.717 284 K HN 0.488 nan 8.250 nan 0.000 0.442 285 L N 0.817 121.783 121.223 -0.428 0.000 2.156 285 L HA -0.117 4.224 4.340 0.002 0.000 0.208 285 L C 2.566 179.394 176.870 -0.070 0.000 1.095 285 L CA 0.956 55.561 54.840 -0.391 0.000 0.770 285 L CB -0.338 41.465 42.059 -0.426 0.000 0.914 285 L HN 0.160 nan 8.230 nan 0.000 0.439 286 K N 0.760 121.123 120.400 -0.062 0.000 2.020 286 K HA -0.263 4.058 4.320 0.002 0.000 0.212 286 K C 1.839 178.492 176.600 0.089 0.000 1.050 286 K CA 1.977 58.274 56.287 0.017 0.000 0.929 286 K CB -0.044 32.445 32.500 -0.019 0.000 0.714 286 K HN 0.347 nan 8.250 nan 0.000 0.443 287 E N -0.401 119.859 120.200 0.101 0.000 2.035 287 E HA -0.239 4.112 4.350 0.002 0.000 0.204 287 E C 1.869 178.666 176.600 0.329 0.000 1.025 287 E CA 1.869 58.396 56.400 0.211 0.000 0.835 287 E CB -0.386 29.504 29.700 0.316 0.000 0.764 287 E HN 0.426 nan 8.360 nan 0.000 0.457 288 Y N 0.648 120.997 120.300 0.083 0.000 2.632 288 Y HA 0.004 4.555 4.550 0.002 0.000 0.301 288 Y C 0.101 176.089 175.900 0.146 0.000 1.172 288 Y CA 0.387 58.575 58.100 0.147 0.000 1.328 288 Y CB -0.892 37.755 38.460 0.312 0.000 1.016 288 Y HN 0.075 nan 8.280 nan 0.000 0.529 289 Q N -0.603 119.373 119.800 0.293 0.000 2.417 289 Q HA -0.247 4.095 4.340 0.002 0.000 0.362 289 Q C -1.469 174.625 176.000 0.156 0.000 1.384 289 Q CA 0.357 56.262 55.803 0.170 0.000 1.017 289 Q CB -1.651 27.130 28.738 0.072 0.000 1.157 289 Q HN 0.421 nan 8.270 nan 0.000 0.313 290 Y N 0.314 120.628 120.300 0.024 0.000 2.457 290 Y HA 0.357 4.908 4.550 0.002 0.000 0.333 290 Y C 0.799 176.698 175.900 -0.002 0.000 1.119 290 Y CA -0.711 57.397 58.100 0.014 0.000 1.143 290 Y CB 1.411 39.870 38.460 -0.001 0.000 1.230 290 Y HN 0.307 nan 8.280 nan 0.000 0.469 291 Q N 1.491 121.367 119.800 0.128 0.000 2.241 291 Q HA 0.250 4.591 4.340 0.002 0.000 0.254 291 Q C -0.956 175.076 176.000 0.052 0.000 0.917 291 Q CA -0.663 55.174 55.803 0.056 0.000 0.919 291 Q CB 1.594 30.344 28.738 0.021 0.000 1.237 291 Q HN 0.545 nan 8.270 nan 0.000 0.434 292 E N 2.769 122.969 120.200 -0.000 0.000 2.092 292 E HA 0.300 4.651 4.350 0.002 0.000 0.271 292 E C -0.580 175.984 176.600 -0.060 0.000 0.919 292 E CA -0.493 55.884 56.400 -0.038 0.000 0.760 292 E CB 0.866 30.495 29.700 -0.117 0.000 1.106 292 E HN 0.501 nan 8.360 nan 0.000 0.408 293 V N 1.850 121.724 119.914 -0.066 0.000 4.263 293 V HA 0.737 4.858 4.120 0.002 0.000 0.280 293 V C -0.682 175.390 176.094 -0.036 0.000 1.327 293 V CA -0.667 61.589 62.300 -0.074 0.000 0.863 293 V CB 1.385 33.124 31.823 -0.140 0.000 1.289 293 V HN 0.549 nan 8.190 nan 0.000 0.450 294 K N -0.387 119.997 120.400 -0.028 0.000 2.545 294 K HA 0.576 4.897 4.320 0.002 0.000 0.291 294 K C -0.625 175.934 176.600 -0.068 0.000 1.093 294 K CA 0.620 56.898 56.287 -0.015 0.000 1.012 294 K CB 0.797 33.281 32.500 -0.027 0.000 1.354 294 K HN 1.388 nan 8.250 nan 0.000 0.460 295 G N 3.145 111.909 108.800 -0.061 0.000 2.461 295 G HA2 0.603 4.564 3.960 0.002 0.000 0.329 295 G HA3 0.603 4.564 3.960 0.002 0.000 0.329 295 G C -2.415 172.244 174.900 -0.403 0.000 1.170 295 G CA -1.790 43.229 45.100 -0.135 0.000 0.935 295 G HN 0.417 nan 8.290 nan 0.000 0.492 296 P HA 0.049 nan 4.420 nan 0.000 0.265 296 P C 0.091 177.154 177.300 -0.396 0.000 1.187 296 P CA 0.007 62.788 63.100 -0.533 0.000 0.766 296 P CB 0.251 31.881 31.700 -0.117 0.000 0.820 297 F N 1.655 121.641 119.950 0.060 0.000 2.699 297 F HA 0.113 4.641 4.527 0.002 0.000 0.298 297 F C 1.324 177.175 175.800 0.086 0.000 1.154 297 F CA 0.349 58.385 58.000 0.059 0.000 1.457 297 F CB -0.690 38.312 39.000 0.004 0.000 1.106 297 F HN 0.201 nan 8.300 nan 0.000 0.585 298 M N -1.031 118.735 119.600 0.276 0.000 2.635 298 M HA 0.427 4.908 4.480 0.002 0.000 0.283 298 M C -2.169 174.335 176.300 0.341 0.000 1.014 298 M CA -0.565 54.940 55.300 0.341 0.000 0.850 298 M CB 1.581 34.316 32.600 0.226 0.000 1.798 298 M HN -0.019 nan 8.290 nan 0.000 0.552 299 M N 0.890 120.830 119.600 0.567 0.000 2.788 299 M HA 0.516 4.997 4.480 0.002 0.000 0.291 299 M C -1.022 175.606 176.300 0.548 0.000 1.213 299 M CA -0.758 54.729 55.300 0.313 0.000 0.768 299 M CB 1.542 34.028 32.600 -0.191 0.000 1.766 299 M HN 0.834 nan 8.290 nan 0.000 0.460 300 D N 0.639 121.193 120.400 0.256 0.000 2.390 300 D HA 0.108 4.749 4.640 0.002 0.000 0.249 300 D C 1.035 177.412 176.300 0.128 0.000 1.144 300 D CA 0.253 54.325 54.000 0.120 0.000 0.880 300 D CB 0.947 41.732 40.800 -0.025 0.000 1.182 300 D HN 0.535 nan 8.370 nan 0.000 0.451 301 R N 2.974 123.544 120.500 0.117 0.000 2.153 301 R HA -0.203 4.138 4.340 0.002 0.000 0.252 301 R C 1.403 177.697 176.300 -0.010 0.000 1.158 301 R CA 1.754 57.912 56.100 0.097 0.000 0.975 301 R CB -0.404 29.748 30.300 -0.247 0.000 0.871 301 R HN 0.451 nan 8.270 nan 0.000 0.450 302 V N 1.630 121.483 119.914 -0.102 0.000 2.380 302 V HA -0.294 3.827 4.120 0.002 0.000 0.251 302 V C 2.461 178.517 176.094 -0.063 0.000 1.063 302 V CA 2.075 64.312 62.300 -0.104 0.000 1.055 302 V CB -0.559 31.202 31.823 -0.103 0.000 0.657 302 V HN 0.426 nan 8.190 nan 0.000 0.455 303 L N -1.135 120.023 121.223 -0.110 0.000 1.970 303 L HA -0.205 4.136 4.340 0.002 0.000 0.212 303 L C 2.530 179.305 176.870 -0.158 0.000 1.071 303 L CA 2.171 56.875 54.840 -0.227 0.000 0.751 303 L CB -0.365 41.392 42.059 -0.502 0.000 0.889 303 L HN 0.416 nan 8.230 nan 0.000 0.432 304 W N 0.674 122.004 121.300 0.050 0.000 2.364 304 W HA -0.182 4.479 4.660 0.002 0.000 0.281 304 W C 2.424 179.077 176.519 0.224 0.000 1.219 304 W CA 1.186 58.616 57.345 0.141 0.000 1.220 304 W CB -0.595 28.981 29.460 0.193 0.000 1.127 304 W HN 0.427 nan 8.180 nan 0.000 0.556 305 E N 0.381 120.772 120.200 0.318 0.000 2.085 305 E HA -0.203 4.149 4.350 0.002 0.000 0.194 305 E C 2.047 178.775 176.600 0.214 0.000 0.994 305 E CA 1.196 57.757 56.400 0.268 0.000 0.801 305 E CB -0.307 29.424 29.700 0.051 0.000 0.743 305 E HN 0.279 nan 8.360 nan 0.000 0.453 306 K N 0.323 120.804 120.400 0.135 0.000 2.002 306 K HA -0.139 4.182 4.320 0.002 0.000 0.209 306 K C 2.629 179.327 176.600 0.163 0.000 1.048 306 K CA 1.898 58.252 56.287 0.112 0.000 0.930 306 K CB -0.499 32.030 32.500 0.048 0.000 0.714 306 K HN 0.247 nan 8.250 nan 0.000 0.438 307 T N -2.428 112.244 114.554 0.197 0.000 2.665 307 T HA -0.137 4.214 4.350 0.002 0.000 0.268 307 T C 1.657 176.578 174.700 0.369 0.000 1.035 307 T CA 1.872 64.152 62.100 0.300 0.000 1.151 307 T CB -0.247 68.874 68.868 0.422 0.000 0.862 307 T HN 0.459 nan 8.240 nan 0.000 0.438 308 G N -0.374 108.621 108.800 0.326 0.000 2.624 308 G HA2 -0.167 3.794 3.960 0.002 0.000 0.190 308 G HA3 -0.167 3.794 3.960 0.002 0.000 0.190 308 G C 0.668 175.470 174.900 -0.163 0.000 1.008 308 G CA 0.521 45.657 45.100 0.060 0.000 0.731 308 G HN 0.570 nan 8.290 nan 0.000 0.478 309 H N -0.664 118.448 119.070 0.071 0.000 2.357 309 H HA -0.118 4.439 4.556 0.002 0.000 0.296 309 H C 2.078 177.463 175.328 0.095 0.000 1.108 309 H CA 2.329 58.439 56.048 0.103 0.000 1.273 309 H CB -0.120 29.842 29.762 0.334 0.000 1.367 309 H HN 0.557 nan 8.280 nan 0.000 0.498 310 W N 1.738 123.160 121.300 0.202 0.000 2.374 310 W HA -0.151 4.510 4.660 0.002 0.000 0.288 310 W C 0.373 176.918 176.519 0.043 0.000 1.218 310 W CA 1.538 58.959 57.345 0.125 0.000 1.245 310 W CB 0.088 29.637 29.460 0.150 0.000 1.126 310 W HN 0.297 nan 8.180 nan 0.000 0.545 311 D N -0.247 120.141 120.400 -0.020 0.000 2.339 311 D HA -0.042 4.599 4.640 0.002 0.000 0.217 311 D C -0.401 175.787 176.300 -0.187 0.000 1.050 311 D CA 0.513 54.451 54.000 -0.103 0.000 0.856 311 D CB -0.006 40.802 40.800 0.015 0.000 0.922 311 D HN 0.348 nan 8.370 nan 0.000 0.518 312 N N -0.657 117.890 118.700 -0.255 0.000 2.658 312 N HA 0.068 4.809 4.740 0.002 0.000 0.238 312 N C -0.583 174.848 175.510 -0.130 0.000 1.495 312 N CA -0.471 52.437 53.050 -0.237 0.000 0.883 312 N CB -0.322 38.000 38.487 -0.275 0.000 1.463 312 N HN -0.089 nan 8.380 nan 0.000 0.531 313 Y N 0.315 120.481 120.300 -0.223 0.000 3.168 313 Y HA -0.029 4.522 4.550 0.002 0.000 0.356 313 Y C 1.284 177.082 175.900 -0.169 0.000 0.941 313 Y CA 0.395 58.435 58.100 -0.099 0.000 0.936 313 Y CB -0.173 38.305 38.460 0.031 0.000 1.343 313 Y HN 0.191 nan 8.280 nan 0.000 0.489 314 K N 0.951 121.254 120.400 -0.161 0.000 2.286 314 K HA -0.182 4.139 4.320 0.002 0.000 0.203 314 K C 0.929 177.343 176.600 -0.311 0.000 1.045 314 K CA 2.239 58.250 56.287 -0.461 0.000 0.935 314 K CB -0.310 31.439 32.500 -1.251 0.000 0.737 314 K HN 0.466 nan 8.250 nan 0.000 0.460 315 D N 1.131 121.403 120.400 -0.213 0.000 2.183 315 D HA -0.123 4.518 4.640 0.002 0.000 0.203 315 D C 1.653 177.872 176.300 -0.136 0.000 0.969 315 D CA 1.246 55.141 54.000 -0.175 0.000 0.842 315 D CB -0.059 40.646 40.800 -0.159 0.000 0.957 315 D HN 0.418 nan 8.370 nan 0.000 0.484 316 A N -0.217 122.575 122.820 -0.047 0.000 2.275 316 A HA 0.242 4.563 4.320 0.002 0.000 0.212 316 A C 1.105 178.719 177.584 0.050 0.000 1.201 316 A CA -0.316 51.733 52.037 0.020 0.000 0.843 316 A CB -0.263 18.792 19.000 0.093 0.000 0.873 316 A HN 0.114 nan 8.150 nan 0.000 0.492 317 M N -0.005 119.595 119.600 0.000 0.000 2.233 317 M HA 0.485 4.966 4.480 0.002 0.000 0.355 317 M C -1.143 175.082 176.300 -0.125 0.000 1.191 317 M CA -0.271 55.009 55.300 -0.033 0.000 1.101 317 M CB 0.779 33.355 32.600 -0.041 0.000 1.592 317 M HN 0.271 nan 8.290 nan 0.000 0.461 318 F N 1.360 121.326 119.950 0.027 0.000 2.377 318 F HA 0.581 5.109 4.527 0.002 0.000 0.328 318 F C 0.529 176.353 175.800 0.040 0.000 1.094 318 F CA -0.164 57.861 58.000 0.041 0.000 1.093 318 F CB 1.752 40.773 39.000 0.034 0.000 1.214 318 F HN 0.486 nan 8.300 nan 0.000 0.518 319 T N -1.166 113.566 114.554 0.297 0.000 2.956 319 T HA 0.779 5.130 4.350 0.002 0.000 0.312 319 T C -0.654 174.166 174.700 0.199 0.000 1.151 319 T CA -0.774 61.459 62.100 0.223 0.000 1.024 319 T CB 1.722 70.721 68.868 0.218 0.000 1.140 319 T HN 0.513 nan 8.240 nan 0.000 0.473 320 T N 0.909 115.586 114.554 0.204 0.000 2.669 320 T HA 0.962 5.313 4.350 0.002 0.000 0.283 320 T C -0.818 174.033 174.700 0.252 0.000 1.019 320 T CA -0.891 61.322 62.100 0.189 0.000 1.039 320 T CB 1.460 70.423 68.868 0.159 0.000 1.374 320 T HN 1.436 nan 8.240 nan 0.000 0.523 321 S N -0.255 115.595 115.700 0.252 0.000 2.614 321 S HA 0.648 5.119 4.470 0.002 0.000 0.280 321 S C -0.861 173.880 174.600 0.235 0.000 1.111 321 S CA -0.990 57.374 58.200 0.273 0.000 0.847 321 S CB 0.955 64.204 63.200 0.080 0.000 1.079 321 S HN 1.146 nan 8.310 nan 0.000 0.452 322 S N 0.251 116.128 115.700 0.295 0.000 2.766 322 S HA 0.639 5.110 4.470 0.002 0.000 0.307 322 S C 0.812 175.476 174.600 0.106 0.000 1.121 322 S CA -0.779 57.533 58.200 0.187 0.000 0.980 322 S CB 0.715 64.048 63.200 0.222 0.000 1.159 322 S HN 0.715 nan 8.310 nan 0.000 0.546 323 E N 1.671 121.915 120.200 0.073 0.000 2.086 323 E HA -0.213 4.138 4.350 0.002 0.000 0.200 323 E C 1.163 177.782 176.600 0.032 0.000 1.012 323 E CA 1.744 58.169 56.400 0.042 0.000 0.812 323 E CB -1.440 28.280 29.700 0.034 0.000 0.743 323 E HN 0.641 nan 8.360 nan 0.000 0.453 324 N N 1.221 119.955 118.700 0.057 0.000 1.997 324 N HA -0.160 4.581 4.740 0.002 0.000 0.183 324 N C 1.302 176.791 175.510 -0.036 0.000 1.096 324 N CA 1.694 54.770 53.050 0.042 0.000 0.929 324 N CB -0.189 38.374 38.487 0.127 0.000 1.037 324 N HN 0.146 nan 8.380 nan 0.000 0.519 325 R N -0.604 119.814 120.500 -0.137 0.000 3.149 325 R HA 0.517 4.858 4.340 0.002 0.000 0.213 325 R C -0.524 175.499 176.300 -0.463 0.000 1.639 325 R CA -0.696 55.212 56.100 -0.320 0.000 0.930 325 R CB 0.230 30.271 30.300 -0.431 0.000 2.313 325 R HN 0.367 nan 8.270 nan 0.000 0.533 326 E N 0.345 120.184 120.200 -0.601 0.000 2.263 326 E HA 0.310 4.661 4.350 0.002 0.000 0.268 326 E C -1.650 174.650 176.600 -0.499 0.000 0.884 326 E CA -0.553 55.590 56.400 -0.429 0.000 0.766 326 E CB 1.171 30.754 29.700 -0.195 0.000 1.196 326 E HN 0.377 nan 8.360 nan 0.000 0.416 327 Y N 0.835 121.194 120.300 0.098 0.000 2.549 327 Y HA 0.551 5.102 4.550 0.002 0.000 0.339 327 Y C -0.117 175.884 175.900 0.168 0.000 1.053 327 Y CA -1.085 57.125 58.100 0.184 0.000 1.105 327 Y CB 1.257 39.832 38.460 0.193 0.000 1.258 327 Y HN 0.411 nan 8.280 nan 0.000 0.478 328 C N 2.384 121.898 119.300 0.357 0.000 2.382 328 C HA 0.574 5.035 4.460 0.002 0.000 0.327 328 C C -0.055 174.882 174.990 -0.088 0.000 1.250 328 C CA -0.815 58.183 59.018 -0.034 0.000 1.707 328 C CB 0.087 27.471 27.740 -0.594 0.000 2.272 328 C HN 0.488 nan 8.230 nan 0.000 0.506 329 I N 3.382 123.945 120.570 -0.010 0.000 2.496 329 I HA 0.125 4.296 4.170 0.002 0.000 0.285 329 I C 0.904 176.990 176.117 -0.052 0.000 1.080 329 I CA 0.110 61.434 61.300 0.040 0.000 1.404 329 I CB 0.373 38.401 38.000 0.048 0.000 1.403 329 I HN 0.623 nan 8.210 nan 0.000 0.539 330 K N 7.461 127.902 120.400 0.069 0.000 2.491 330 K HA 0.054 4.375 4.320 0.002 0.000 0.279 330 K C -2.340 174.275 176.600 0.025 0.000 1.026 330 K CA -0.572 55.761 56.287 0.076 0.000 1.070 330 K CB 0.343 32.980 32.500 0.228 0.000 0.887 330 K HN 0.294 nan 8.250 nan 0.000 0.481 331 P HA 0.048 nan 4.420 nan 0.000 0.218 331 P C -0.214 177.110 177.300 0.039 0.000 1.147 331 P CA 0.815 63.904 63.100 -0.019 0.000 0.863 331 P CB 0.383 31.971 31.700 -0.186 0.000 0.812 332 M N -1.793 117.839 119.600 0.053 0.000 2.745 332 M HA 0.354 4.835 4.480 0.002 0.000 0.290 332 M C 0.157 176.505 176.300 0.081 0.000 1.262 332 M CA -0.611 54.759 55.300 0.117 0.000 0.795 332 M CB 1.756 34.467 32.600 0.185 0.000 1.758 332 M HN -0.320 nan 8.290 nan 0.000 0.461 333 N N -0.559 118.168 118.700 0.046 0.000 2.184 333 N HA 0.140 4.881 4.740 0.002 0.000 0.206 333 N C 0.876 176.179 175.510 -0.344 0.000 1.151 333 N CA 0.116 53.112 53.050 -0.090 0.000 0.878 333 N CB 0.291 38.708 38.487 -0.118 0.000 1.014 333 N HN 0.657 nan 8.380 nan 0.000 0.512 334 C N 2.350 121.457 119.300 -0.321 0.000 2.386 334 C HA -0.095 4.366 4.460 0.002 0.000 0.279 334 C C 0.390 175.149 174.990 -0.384 0.000 1.208 334 C CA 0.926 59.493 59.018 -0.752 0.000 1.747 334 C CB -1.763 25.810 27.740 -0.279 0.000 2.046 334 C HN 0.332 nan 8.230 nan 0.000 0.453 335 P HA -0.164 nan 4.420 nan 0.000 0.215 335 P C 1.702 178.925 177.300 -0.128 0.000 1.163 335 P CA 2.954 65.943 63.100 -0.185 0.000 0.894 335 P CB -0.542 30.958 31.700 -0.334 0.000 0.791 336 G N -0.093 108.652 108.800 -0.093 0.000 2.553 336 G HA2 -0.310 3.651 3.960 0.002 0.000 0.218 336 G HA3 -0.310 3.651 3.960 0.002 0.000 0.218 336 G C 1.498 176.471 174.900 0.122 0.000 1.195 336 G CA 1.357 46.458 45.100 0.001 0.000 0.779 336 G HN 0.406 nan 8.290 nan 0.000 0.577 337 H N -0.481 118.584 119.070 -0.008 0.000 2.394 337 H HA -0.110 4.447 4.556 0.002 0.000 0.297 337 H C 2.768 178.184 175.328 0.148 0.000 1.113 337 H CA 0.825 56.930 56.048 0.095 0.000 1.277 337 H CB 0.012 29.856 29.762 0.138 0.000 1.370 337 H HN 0.240 nan 8.280 nan 0.000 0.506 338 V N 1.236 121.291 119.914 0.235 0.000 2.343 338 V HA -0.257 3.865 4.120 0.002 0.000 0.247 338 V C 2.356 178.503 176.094 0.089 0.000 1.051 338 V CA 1.529 63.925 62.300 0.161 0.000 1.036 338 V CB -0.317 31.570 31.823 0.107 0.000 0.654 338 V HN 0.453 nan 8.190 nan 0.000 0.451 339 Q N -0.348 119.475 119.800 0.038 0.000 2.030 339 Q HA -0.153 4.188 4.340 0.002 0.000 0.204 339 Q C 2.255 178.248 176.000 -0.012 0.000 0.986 339 Q CA 1.830 57.629 55.803 -0.007 0.000 0.843 339 Q CB -0.501 28.215 28.738 -0.036 0.000 0.904 339 Q HN 0.554 nan 8.270 nan 0.000 0.420 340 I N 0.124 120.701 120.570 0.012 0.000 2.361 340 I HA -0.248 3.923 4.170 0.002 0.000 0.251 340 I C 2.184 178.280 176.117 -0.035 0.000 1.133 340 I CA 0.931 62.222 61.300 -0.014 0.000 1.413 340 I CB -0.316 37.682 38.000 -0.004 0.000 1.073 340 I HN 0.058 nan 8.210 nan 0.000 0.424 341 F N 2.011 121.843 119.950 -0.197 0.000 2.186 341 F HA -0.148 4.380 4.527 0.002 0.000 0.299 341 F C 1.974 177.617 175.800 -0.260 0.000 1.090 341 F CA 1.643 59.434 58.000 -0.349 0.000 1.307 341 F CB -0.597 37.926 39.000 -0.794 0.000 1.019 341 F HN 0.064 nan 8.300 nan 0.000 0.489 342 N N -0.314 118.254 118.700 -0.219 0.000 2.520 342 N HA -0.116 4.625 4.740 0.002 0.000 0.185 342 N C -0.098 175.264 175.510 -0.246 0.000 1.068 342 N CA -0.054 52.850 53.050 -0.243 0.000 0.911 342 N CB -0.093 38.345 38.487 -0.082 0.000 0.961 342 N HN 0.192 nan 8.380 nan 0.000 0.446 343 Q N 1.151 120.819 119.800 -0.220 0.000 2.263 343 Q HA 0.203 4.544 4.340 0.002 0.000 0.270 343 Q C 0.822 176.693 176.000 -0.215 0.000 1.104 343 Q CA 0.468 56.166 55.803 -0.174 0.000 0.909 343 Q CB 0.229 28.888 28.738 -0.133 0.000 1.214 343 Q HN 0.396 nan 8.270 nan 0.000 0.400 344 G N 1.373 110.067 108.800 -0.177 0.000 2.757 344 G HA2 -0.228 3.733 3.960 0.002 0.000 0.638 344 G HA3 -0.228 3.733 3.960 0.002 0.000 0.638 344 G C -1.356 173.420 174.900 -0.206 0.000 1.344 344 G CA -0.755 44.242 45.100 -0.171 0.000 0.855 344 G HN 0.519 nan 8.290 nan 0.000 0.537 345 L N 0.667 121.791 121.223 -0.166 0.000 2.257 345 L HA 0.646 4.987 4.340 0.002 0.000 0.290 345 L C 0.188 176.955 176.870 -0.172 0.000 1.044 345 L CA -0.698 54.050 54.840 -0.154 0.000 0.810 345 L CB 0.886 42.884 42.059 -0.102 0.000 1.193 345 L HN 0.500 nan 8.230 nan 0.000 0.425 346 K N 3.259 123.538 120.400 -0.200 0.000 2.183 346 K HA 0.460 4.781 4.320 0.002 0.000 0.274 346 K C -0.073 176.520 176.600 -0.011 0.000 1.009 346 K CA -0.292 55.897 56.287 -0.162 0.000 0.888 346 K CB 1.622 33.943 32.500 -0.298 0.000 1.078 346 K HN 0.719 nan 8.250 nan 0.000 0.459 347 S N 1.327 116.998 115.700 -0.048 0.000 2.745 347 S HA 0.204 4.675 4.470 0.002 0.000 0.292 347 S C 1.368 175.983 174.600 0.024 0.000 1.133 347 S CA -0.522 57.641 58.200 -0.061 0.000 0.998 347 S CB 0.291 63.306 63.200 -0.309 0.000 1.087 347 S HN 0.611 nan 8.310 nan 0.000 0.551 348 Y N 0.133 120.617 120.300 0.306 0.000 2.256 348 Y HA 0.077 4.628 4.550 0.002 0.000 0.288 348 Y C 2.292 178.205 175.900 0.021 0.000 1.155 348 Y CA 1.389 59.602 58.100 0.189 0.000 1.203 348 Y CB -0.732 37.897 38.460 0.281 0.000 0.980 348 Y HN 0.654 nan 8.280 nan 0.000 0.530 349 R N 0.669 120.893 120.500 -0.460 0.000 2.328 349 R HA -0.112 4.229 4.340 0.002 0.000 0.207 349 R C 0.645 176.907 176.300 -0.063 0.000 1.056 349 R CA 1.083 57.094 56.100 -0.148 0.000 1.016 349 R CB -0.260 29.838 30.300 -0.338 0.000 0.872 349 R HN 0.466 nan 8.270 nan 0.000 0.471 350 D N -0.067 120.290 120.400 -0.071 0.000 2.340 350 D HA 0.025 4.666 4.640 0.002 0.000 0.220 350 D C 0.175 176.483 176.300 0.014 0.000 1.039 350 D CA 0.493 54.478 54.000 -0.025 0.000 0.866 350 D CB 0.364 41.150 40.800 -0.024 0.000 0.913 350 D HN 0.224 nan 8.370 nan 0.000 0.523 351 L N 2.057 123.278 121.223 -0.003 0.000 2.334 351 L HA 0.353 4.694 4.340 0.002 0.000 0.275 351 L C -2.126 174.735 176.870 -0.015 0.000 1.036 351 L CA -1.944 52.879 54.840 -0.029 0.000 0.807 351 L CB 1.504 43.476 42.059 -0.145 0.000 1.231 351 L HN -0.251 nan 8.230 nan 0.000 0.438 352 P HA 0.063 nan 4.420 nan 0.000 0.276 352 P C -1.110 176.166 177.300 -0.041 0.000 1.230 352 P CA -0.331 62.734 63.100 -0.059 0.000 0.776 352 P CB 1.502 33.152 31.700 -0.084 0.000 0.888 353 L N 4.991 126.220 121.223 0.011 0.000 2.259 353 L HA 0.290 4.631 4.340 0.002 0.000 0.288 353 L C 0.325 177.197 176.870 0.004 0.000 1.051 353 L CA -0.578 54.310 54.840 0.080 0.000 0.824 353 L CB 0.187 42.410 42.059 0.274 0.000 1.206 353 L HN 0.419 nan 8.230 nan 0.000 0.429 354 R N 5.478 125.893 120.500 -0.141 0.000 2.287 354 R HA 0.339 4.680 4.340 0.002 0.000 0.327 354 R C -0.193 176.014 176.300 -0.154 0.000 1.109 354 R CA -0.013 55.873 56.100 -0.357 0.000 1.013 354 R CB 0.934 30.693 30.300 -0.902 0.000 1.126 354 R HN 0.552 nan 8.270 nan 0.000 0.503 355 M N 3.078 122.688 119.600 0.017 0.000 2.047 355 M HA 0.442 4.923 4.480 0.002 0.000 0.342 355 M C -1.028 175.379 176.300 0.178 0.000 1.058 355 M CA -0.362 54.991 55.300 0.088 0.000 0.991 355 M CB 1.088 33.754 32.600 0.109 0.000 1.474 355 M HN 0.634 nan 8.290 nan 0.000 0.419 356 A N 4.313 127.275 122.820 0.236 0.000 2.299 356 A HA 0.857 5.178 4.320 0.002 0.000 0.332 356 A C -0.907 176.817 177.584 0.233 0.000 1.131 356 A CA -0.449 51.770 52.037 0.303 0.000 0.844 356 A CB 1.440 20.616 19.000 0.294 0.000 1.251 356 A HN 0.831 nan 8.150 nan 0.000 0.486 357 E N 0.016 120.429 120.200 0.356 0.000 2.400 357 E HA 0.325 4.676 4.350 0.002 0.000 0.285 357 E C -1.932 174.985 176.600 0.527 0.000 1.005 357 E CA -0.540 56.071 56.400 0.351 0.000 0.816 357 E CB 0.874 30.823 29.700 0.415 0.000 1.220 357 E HN 0.391 nan 8.360 nan 0.000 0.426 358 F N 1.933 121.936 119.950 0.089 0.000 2.573 358 F HA 0.319 4.847 4.527 0.002 0.000 0.349 358 F C 0.967 176.834 175.800 0.111 0.000 1.213 358 F CA -0.411 57.641 58.000 0.087 0.000 1.300 358 F CB 0.547 39.602 39.000 0.092 0.000 1.661 358 F HN 0.464 nan 8.300 nan 0.000 0.616 359 G N 0.717 109.680 108.800 0.271 0.000 2.356 359 G HA2 0.156 4.117 3.960 0.002 0.000 0.273 359 G HA3 0.156 4.117 3.960 0.002 0.000 0.273 359 G C 0.215 175.179 174.900 0.106 0.000 1.213 359 G CA -0.326 44.880 45.100 0.177 0.000 0.955 359 G HN 0.409 nan 8.290 nan 0.000 0.454 360 S N 1.772 117.533 115.700 0.101 0.000 2.430 360 S HA 0.295 4.766 4.470 0.002 0.000 0.282 360 S C 0.589 175.131 174.600 -0.097 0.000 1.186 360 S CA -0.671 57.547 58.200 0.030 0.000 1.060 360 S CB -0.618 62.667 63.200 0.142 0.000 0.966 360 S HN 0.612 nan 8.310 nan 0.000 0.501 361 C N 5.106 124.139 119.300 -0.445 0.000 2.401 361 C HA 0.666 5.127 4.460 0.002 0.000 0.356 361 C C -0.201 174.212 174.990 -0.961 0.000 1.192 361 C CA -0.864 57.804 59.018 -0.583 0.000 2.028 361 C CB 0.833 28.143 27.740 -0.717 0.000 2.344 361 C HN 0.815 nan 8.230 nan 0.000 0.525 362 H N 0.773 119.701 119.070 -0.237 0.000 2.877 362 H HA 0.493 5.050 4.556 0.002 0.000 0.347 362 H C -0.934 174.547 175.328 0.256 0.000 1.042 362 H CA -0.389 55.655 56.048 -0.007 0.000 1.276 362 H CB 1.647 31.407 29.762 -0.003 0.000 1.681 362 H HN 0.590 nan 8.280 nan 0.000 0.521 363 R N 1.599 122.393 120.500 0.491 0.000 2.604 363 R HA 0.137 4.478 4.340 0.002 0.000 0.281 363 R C -0.345 176.225 176.300 0.450 0.000 1.020 363 R CA -0.883 55.500 56.100 0.471 0.000 0.899 363 R CB 1.902 32.489 30.300 0.478 0.000 1.205 363 R HN 0.383 nan 8.270 nan 0.000 0.450 364 N N 2.313 121.041 118.700 0.046 0.000 2.895 364 N HA -0.019 4.722 4.740 0.002 0.000 0.277 364 N C -0.735 174.793 175.510 0.029 0.000 1.185 364 N CA 0.125 53.080 53.050 -0.159 0.000 1.106 364 N CB 0.413 38.508 38.487 -0.653 0.000 1.422 364 N HN 0.342 nan 8.380 nan 0.000 0.521 365 E N 1.856 122.151 120.200 0.158 0.000 2.344 365 E HA 0.144 4.495 4.350 0.002 0.000 0.270 365 E C -2.199 174.459 176.600 0.097 0.000 1.021 365 E CA -1.851 54.627 56.400 0.130 0.000 0.887 365 E CB 0.258 30.062 29.700 0.174 0.000 0.997 365 E HN 0.417 nan 8.360 nan 0.000 0.429 366 P HA -0.033 nan 4.420 nan 0.000 0.261 366 P C 0.591 177.934 177.300 0.073 0.000 1.183 366 P CA 0.391 63.520 63.100 0.048 0.000 0.761 366 P CB 0.537 32.253 31.700 0.026 0.000 0.785 367 S N 3.385 119.128 115.700 0.073 0.000 2.406 367 S HA -0.280 4.191 4.470 0.002 0.000 0.242 367 S C 2.165 176.815 174.600 0.084 0.000 1.079 367 S CA 2.127 60.377 58.200 0.083 0.000 1.133 367 S CB -1.321 61.920 63.200 0.069 0.000 1.005 367 S HN 0.756 nan 8.310 nan 0.000 0.443 368 G N 1.221 110.061 108.800 0.066 0.000 2.418 368 G HA2 -0.213 3.748 3.960 0.002 0.000 0.217 368 G HA3 -0.213 3.748 3.960 0.002 0.000 0.217 368 G C 1.539 176.488 174.900 0.082 0.000 1.158 368 G CA 1.327 46.465 45.100 0.065 0.000 0.771 368 G HN 0.723 nan 8.290 nan 0.000 0.545 369 S N 0.065 115.815 115.700 0.084 0.000 2.595 369 S HA 0.206 4.677 4.470 0.002 0.000 0.235 369 S C 1.049 175.749 174.600 0.167 0.000 0.974 369 S CA -0.191 58.072 58.200 0.106 0.000 0.942 369 S CB -0.398 62.855 63.200 0.088 0.000 0.766 369 S HN 0.238 nan 8.310 nan 0.000 0.536 370 L N 1.694 123.017 121.223 0.168 0.000 2.467 370 L HA 0.415 4.756 4.340 0.002 0.000 0.270 370 L C 0.190 177.232 176.870 0.287 0.000 1.205 370 L CA -0.062 54.897 54.840 0.199 0.000 0.828 370 L CB 0.172 42.328 42.059 0.161 0.000 1.101 370 L HN 0.430 nan 8.230 nan 0.000 0.479 371 H N 0.807 119.963 119.070 0.145 0.000 3.174 371 H HA 0.346 4.903 4.556 0.002 0.000 0.307 371 H C 0.144 175.558 175.328 0.142 0.000 1.116 371 H CA 0.163 56.311 56.048 0.167 0.000 1.489 371 H CB 0.749 30.676 29.762 0.275 0.000 2.104 371 H HN 0.724 nan 8.280 nan 0.000 0.414 372 G N 2.805 111.461 108.800 -0.240 0.000 2.648 372 G HA2 -0.361 3.600 3.960 0.002 0.000 0.357 372 G HA3 -0.361 3.600 3.960 0.002 0.000 0.357 372 G C 0.904 175.799 174.900 -0.009 0.000 1.342 372 G CA 0.893 45.967 45.100 -0.042 0.000 0.978 372 G HN 0.679 nan 8.290 nan 0.000 0.532 373 L N 0.793 122.003 121.223 -0.023 0.000 2.558 373 L HA 0.163 4.504 4.340 0.002 0.000 0.225 373 L C 2.993 179.681 176.870 -0.304 0.000 1.128 373 L CA 0.210 54.915 54.840 -0.225 0.000 0.868 373 L CB -0.320 41.557 42.059 -0.303 0.000 1.006 373 L HN 0.407 nan 8.230 nan 0.000 0.454 374 M N -0.232 119.121 119.600 -0.412 0.000 2.156 374 M HA -0.042 4.439 4.480 0.002 0.000 0.264 374 M C 1.125 177.117 176.300 -0.513 0.000 1.067 374 M CA 1.289 56.150 55.300 -0.733 0.000 1.131 374 M CB -0.601 31.261 32.600 -1.231 0.000 1.368 374 M HN 0.089 nan 8.290 nan 0.000 0.416 375 R N 1.399 121.797 120.500 -0.170 0.000 2.467 375 R HA 0.496 4.837 4.340 0.002 0.000 0.299 375 R C -1.379 174.962 176.300 0.069 0.000 1.120 375 R CA -0.255 55.851 56.100 0.009 0.000 0.940 375 R CB 1.198 31.638 30.300 0.233 0.000 1.161 375 R HN 0.086 nan 8.270 nan 0.000 0.506 376 V N 0.697 120.651 119.914 0.067 0.000 3.046 376 V HA 0.554 4.675 4.120 0.002 0.000 0.316 376 V C 0.874 177.131 176.094 0.271 0.000 1.104 376 V CA -1.054 61.338 62.300 0.154 0.000 1.006 376 V CB 2.209 34.117 31.823 0.141 0.000 1.058 376 V HN 0.634 nan 8.190 nan 0.000 0.440 377 R N 1.287 121.950 120.500 0.272 0.000 2.127 377 R HA 0.220 4.561 4.340 0.002 0.000 0.217 377 R C 0.885 177.370 176.300 0.308 0.000 1.074 377 R CA 1.101 57.407 56.100 0.344 0.000 0.991 377 R CB 0.203 30.706 30.300 0.337 0.000 0.895 377 R HN 0.946 nan 8.270 nan 0.000 0.450 378 G N 1.545 110.462 108.800 0.194 0.000 2.728 378 G HA2 0.474 4.435 3.960 0.002 0.000 0.296 378 G HA3 0.474 4.435 3.960 0.002 0.000 0.296 378 G C -0.634 174.263 174.900 -0.003 0.000 1.401 378 G CA -0.493 44.518 45.100 -0.148 0.000 1.007 378 G HN 0.072 nan 8.290 nan 0.000 0.527 379 F N -0.158 119.713 119.950 -0.131 0.000 2.782 379 F HA 0.898 5.426 4.527 0.002 0.000 0.366 379 F C -0.172 175.656 175.800 0.046 0.000 1.171 379 F CA -1.679 56.336 58.000 0.025 0.000 1.064 379 F CB 1.342 40.360 39.000 0.030 0.000 1.449 379 F HN 0.134 nan 8.300 nan 0.000 0.520 380 T N 1.040 115.796 114.554 0.336 0.000 3.068 380 T HA 0.277 4.628 4.350 0.002 0.000 0.364 380 T C -0.758 174.054 174.700 0.187 0.000 1.161 380 T CA -0.568 61.662 62.100 0.216 0.000 1.155 380 T CB 0.621 69.696 68.868 0.345 0.000 1.060 380 T HN 0.531 nan 8.240 nan 0.000 0.513 381 Q N 2.134 122.062 119.800 0.213 0.000 2.432 381 Q HA 0.106 4.447 4.340 0.002 0.000 0.264 381 Q C 0.610 176.595 176.000 -0.024 0.000 1.035 381 Q CA -0.074 55.813 55.803 0.141 0.000 0.908 381 Q CB 0.729 29.583 28.738 0.193 0.000 1.280 381 Q HN 0.673 nan 8.270 nan 0.000 0.455 382 D N 1.023 121.335 120.400 -0.146 0.000 2.525 382 D HA -0.029 4.612 4.640 0.002 0.000 0.229 382 D C -0.301 175.908 176.300 -0.152 0.000 1.202 382 D CA -0.163 53.640 54.000 -0.328 0.000 0.828 382 D CB 0.120 40.606 40.800 -0.524 0.000 1.008 382 D HN 0.523 nan 8.370 nan 0.000 0.493 383 D N 0.902 121.277 120.400 -0.042 0.000 2.356 383 D HA 0.381 5.022 4.640 0.002 0.000 0.258 383 D C -0.122 176.193 176.300 0.024 0.000 1.279 383 D CA -0.507 53.460 54.000 -0.054 0.000 1.016 383 D CB 1.283 42.031 40.800 -0.087 0.000 1.107 383 D HN 0.198 nan 8.370 nan 0.000 0.544 384 A N -1.246 121.521 122.820 -0.089 0.000 2.586 384 A HA 0.555 4.876 4.320 0.002 0.000 0.290 384 A C -1.776 175.597 177.584 -0.351 0.000 1.086 384 A CA -0.846 51.237 52.037 0.077 0.000 0.665 384 A CB 1.134 20.294 19.000 0.266 0.000 1.279 384 A HN 0.724 nan 8.150 nan 0.000 0.423 385 H N -0.658 118.429 119.070 0.028 0.000 2.759 385 H HA 0.645 5.202 4.556 0.002 0.000 0.354 385 H C -0.969 174.052 175.328 -0.512 0.000 1.074 385 H CA -0.256 55.589 56.048 -0.337 0.000 1.226 385 H CB 1.620 31.092 29.762 -0.483 0.000 1.648 385 H HN 0.556 nan 8.280 nan 0.000 0.529 386 I N 3.580 123.855 120.570 -0.492 0.000 2.377 386 I HA 0.229 4.400 4.170 0.002 0.000 0.293 386 I C -0.780 174.942 176.117 -0.659 0.000 0.987 386 I CA -0.563 60.461 61.300 -0.461 0.000 1.185 386 I CB 0.850 38.688 38.000 -0.269 0.000 1.341 386 I HN 0.390 nan 8.210 nan 0.000 0.455 387 F N 5.944 125.753 119.950 -0.236 0.000 2.427 387 F HA 0.540 5.068 4.527 0.002 0.000 0.346 387 F C 0.351 176.006 175.800 -0.242 0.000 1.120 387 F CA -0.572 57.229 58.000 -0.331 0.000 1.033 387 F CB 1.370 39.984 39.000 -0.642 0.000 1.126 387 F HN 0.522 nan 8.300 nan 0.000 0.462 388 C N 0.001 119.257 119.300 -0.072 0.000 3.312 388 C HA 0.772 5.233 4.460 0.002 0.000 0.332 388 C C 0.036 174.978 174.990 -0.080 0.000 1.340 388 C CA -0.843 58.109 59.018 -0.109 0.000 1.265 388 C CB 0.996 28.681 27.740 -0.091 0.000 1.563 388 C HN 1.020 nan 8.230 nan 0.000 0.471 389 T N -0.998 113.500 114.554 -0.093 0.000 2.766 389 T HA 0.362 4.713 4.350 0.002 0.000 0.295 389 T C 0.880 175.620 174.700 0.067 0.000 1.024 389 T CA 0.644 62.768 62.100 0.039 0.000 1.018 389 T CB 0.623 69.520 68.868 0.048 0.000 1.002 389 T HN 0.969 nan 8.240 nan 0.000 0.532 390 E N -0.096 120.173 120.200 0.116 0.000 2.478 390 E HA -0.021 4.330 4.350 0.002 0.000 0.194 390 E C 1.156 177.798 176.600 0.070 0.000 1.045 390 E CA 0.324 56.792 56.400 0.113 0.000 0.868 390 E CB -0.064 29.738 29.700 0.170 0.000 0.885 390 E HN 0.713 nan 8.360 nan 0.000 0.505 391 E N 1.499 121.730 120.200 0.051 0.000 2.285 391 E HA -0.085 4.266 4.350 0.002 0.000 0.194 391 E C 1.828 178.437 176.600 0.014 0.000 0.997 391 E CA 0.853 57.271 56.400 0.030 0.000 0.845 391 E CB -0.018 29.694 29.700 0.020 0.000 0.782 391 E HN 0.390 nan 8.360 nan 0.000 0.491 392 Q N -0.028 119.777 119.800 0.007 0.000 2.311 392 Q HA 0.043 4.384 4.340 0.002 0.000 0.203 392 Q C 2.025 178.014 176.000 -0.018 0.000 0.954 392 Q CA 0.434 56.229 55.803 -0.014 0.000 0.885 392 Q CB 0.036 28.755 28.738 -0.032 0.000 0.963 392 Q HN 0.338 nan 8.270 nan 0.000 0.471 393 I N 1.194 121.761 120.570 -0.004 0.000 2.145 393 I HA -0.392 3.779 4.170 0.002 0.000 0.244 393 I C 2.658 178.765 176.117 -0.017 0.000 1.075 393 I CA 1.632 62.922 61.300 -0.017 0.000 1.332 393 I CB -0.374 37.632 38.000 0.010 0.000 1.033 393 I HN 0.243 nan 8.210 nan 0.000 0.410 394 R N 1.470 121.970 120.500 -0.000 0.000 2.177 394 R HA -0.236 4.105 4.340 0.002 0.000 0.221 394 R C 1.928 178.225 176.300 -0.006 0.000 1.110 394 R CA 2.733 58.834 56.100 0.001 0.000 0.875 394 R CB -0.482 29.823 30.300 0.009 0.000 0.810 394 R HN 0.248 nan 8.270 nan 0.000 0.437 395 D N 0.066 120.460 120.400 -0.011 0.000 2.218 395 D HA -0.233 4.408 4.640 0.002 0.000 0.194 395 D C 1.841 178.126 176.300 -0.025 0.000 1.007 395 D CA 1.752 55.740 54.000 -0.021 0.000 0.879 395 D CB -0.288 40.493 40.800 -0.032 0.000 0.918 395 D HN 0.358 nan 8.370 nan 0.000 0.449 396 E N 0.049 120.231 120.200 -0.030 0.000 2.031 396 E HA -0.107 4.244 4.350 0.002 0.000 0.193 396 E C 2.196 178.786 176.600 -0.017 0.000 0.994 396 E CA 0.449 56.827 56.400 -0.036 0.000 0.800 396 E CB -0.376 29.288 29.700 -0.060 0.000 0.752 396 E HN 0.164 nan 8.360 nan 0.000 0.447 397 V N 1.376 121.277 119.914 -0.022 0.000 2.358 397 V HA -0.268 3.853 4.120 0.002 0.000 0.246 397 V C 1.721 177.825 176.094 0.016 0.000 1.047 397 V CA 1.931 64.224 62.300 -0.013 0.000 1.035 397 V CB -0.694 31.114 31.823 -0.024 0.000 0.658 397 V HN 0.251 nan 8.190 nan 0.000 0.452 398 N N 1.233 119.946 118.700 0.022 0.000 2.043 398 N HA -0.143 4.598 4.740 0.002 0.000 0.193 398 N C 1.930 177.475 175.510 0.059 0.000 1.037 398 N CA 1.724 54.800 53.050 0.044 0.000 0.851 398 N CB -1.013 37.492 38.487 0.030 0.000 1.027 398 N HN 0.467 nan 8.380 nan 0.000 0.422 399 G N 0.128 108.956 108.800 0.047 0.000 2.503 399 G HA2 -0.297 3.664 3.960 0.002 0.000 0.221 399 G HA3 -0.297 3.664 3.960 0.002 0.000 0.221 399 G C 1.716 176.735 174.900 0.199 0.000 1.131 399 G CA 1.161 46.323 45.100 0.103 0.000 0.756 399 G HN 0.382 nan 8.290 nan 0.000 0.572 400 C N 0.466 119.824 119.300 0.097 0.000 2.496 400 C HA 0.013 4.474 4.460 0.002 0.000 0.281 400 C C 2.759 177.694 174.990 -0.091 0.000 1.250 400 C CA 0.446 59.469 59.018 0.008 0.000 1.717 400 C CB -0.849 26.874 27.740 -0.029 0.000 2.082 400 C HN 0.412 nan 8.230 nan 0.000 0.472 401 I N 1.383 121.928 120.570 -0.042 0.000 2.065 401 I HA -0.283 3.888 4.170 0.002 0.000 0.236 401 I C 2.537 178.637 176.117 -0.029 0.000 1.028 401 I CA 1.947 63.227 61.300 -0.034 0.000 1.299 401 I CB -1.740 36.364 38.000 0.173 0.000 1.015 401 I HN 0.420 nan 8.210 nan 0.000 0.396 402 R N 0.143 120.712 120.500 0.115 0.000 2.140 402 R HA -0.235 4.106 4.340 0.002 0.000 0.250 402 R C 2.245 178.597 176.300 0.087 0.000 1.150 402 R CA 1.442 57.640 56.100 0.164 0.000 0.966 402 R CB -0.682 29.713 30.300 0.159 0.000 0.869 402 R HN 0.261 nan 8.270 nan 0.000 0.445 403 L N 0.434 121.663 121.223 0.009 0.000 2.046 403 L HA -0.144 4.197 4.340 0.002 0.000 0.208 403 L C 2.086 178.782 176.870 -0.290 0.000 1.077 403 L CA 1.503 56.255 54.840 -0.146 0.000 0.747 403 L CB -0.254 41.662 42.059 -0.239 0.000 0.896 403 L HN -0.035 nan 8.230 nan 0.000 0.432 404 V N -1.274 118.338 119.914 -0.503 0.000 2.287 404 V HA -0.337 3.784 4.120 0.002 0.000 0.248 404 V C 2.250 177.843 176.094 -0.836 0.000 1.053 404 V CA 1.961 63.699 62.300 -0.936 0.000 1.027 404 V CB -1.113 29.759 31.823 -1.586 0.000 0.646 404 V HN 0.344 nan 8.190 nan 0.000 0.447 405 Y N 1.172 121.268 120.300 -0.340 0.000 2.092 405 Y HA -0.190 4.361 4.550 0.002 0.000 0.282 405 Y C 2.559 178.468 175.900 0.015 0.000 1.126 405 Y CA 1.572 59.618 58.100 -0.091 0.000 1.111 405 Y CB -1.062 37.405 38.460 0.012 0.000 0.987 405 Y HN 0.441 nan 8.280 nan 0.000 0.489 406 D N -0.410 120.096 120.400 0.177 0.000 2.239 406 D HA -0.247 4.394 4.640 0.002 0.000 0.202 406 D C 2.012 178.401 176.300 0.148 0.000 0.993 406 D CA 1.628 55.714 54.000 0.142 0.000 0.874 406 D CB -0.249 40.612 40.800 0.103 0.000 0.922 406 D HN 0.377 nan 8.370 nan 0.000 0.464 407 M N -1.496 118.170 119.600 0.110 0.000 2.299 407 M HA -0.041 4.440 4.480 0.002 0.000 0.264 407 M C 1.382 177.868 176.300 0.310 0.000 1.095 407 M CA 0.496 55.938 55.300 0.235 0.000 1.165 407 M CB 0.026 32.685 32.600 0.099 0.000 1.349 407 M HN 0.012 nan 8.290 nan 0.000 0.446 408 Y N 0.495 120.801 120.300 0.009 0.000 2.207 408 Y HA -0.236 4.315 4.550 0.002 0.000 0.287 408 Y C 2.984 178.852 175.900 -0.053 0.000 1.156 408 Y CA 1.468 59.549 58.100 -0.032 0.000 1.182 408 Y CB -1.614 37.010 38.460 0.273 0.000 0.979 408 Y HN 0.430 nan 8.280 nan 0.000 0.521 409 S N -1.327 114.548 115.700 0.292 0.000 2.420 409 S HA -0.230 4.241 4.470 0.002 0.000 0.237 409 S C 1.941 176.671 174.600 0.216 0.000 1.023 409 S CA 1.793 60.129 58.200 0.227 0.000 0.991 409 S CB -1.090 62.238 63.200 0.212 0.000 0.792 409 S HN 0.458 nan 8.310 nan 0.000 0.488 410 T N 1.378 116.123 114.554 0.318 0.000 2.881 410 T HA 0.048 4.399 4.350 0.002 0.000 0.270 410 T C 0.781 175.731 174.700 0.418 0.000 1.068 410 T CA 1.278 63.602 62.100 0.372 0.000 1.131 410 T CB -0.417 68.717 68.868 0.444 0.000 0.871 410 T HN 0.549 nan 8.240 nan 0.000 0.479 411 F N 0.394 120.251 119.950 -0.154 0.000 2.749 411 F HA 0.421 4.949 4.527 0.002 0.000 0.300 411 F C 1.786 177.447 175.800 -0.231 0.000 1.103 411 F CA -1.076 56.798 58.000 -0.208 0.000 1.342 411 F CB -0.880 37.658 39.000 -0.770 0.000 1.098 411 F HN 0.182 nan 8.300 nan 0.000 0.586 412 G N 1.217 110.030 108.800 0.022 0.000 2.351 412 G HA2 -0.298 3.663 3.960 0.002 0.000 0.297 412 G HA3 -0.298 3.663 3.960 0.002 0.000 0.297 412 G C -0.286 174.682 174.900 0.114 0.000 1.054 412 G CA -0.438 44.702 45.100 0.066 0.000 1.123 412 G HN 0.056 nan 8.290 nan 0.000 0.512 413 F N 0.080 120.155 119.950 0.208 0.000 2.412 413 F HA 0.429 4.957 4.527 0.002 0.000 0.348 413 F C 1.448 177.336 175.800 0.147 0.000 1.102 413 F CA -1.323 56.764 58.000 0.146 0.000 1.196 413 F CB 1.078 40.162 39.000 0.140 0.000 1.144 413 F HN 0.199 nan 8.300 nan 0.000 0.541 414 E N 1.491 121.879 120.200 0.313 0.000 2.094 414 E HA -0.029 4.322 4.350 0.002 0.000 0.193 414 E C 0.378 177.089 176.600 0.184 0.000 0.950 414 E CA 0.366 56.882 56.400 0.193 0.000 0.842 414 E CB -0.016 29.748 29.700 0.107 0.000 0.816 414 E HN 0.383 nan 8.360 nan 0.000 0.465 415 K N 1.515 122.003 120.400 0.148 0.000 2.292 415 K HA 0.266 4.587 4.320 0.002 0.000 0.290 415 K C -0.647 176.099 176.600 0.242 0.000 1.083 415 K CA 0.070 56.431 56.287 0.124 0.000 0.918 415 K CB 0.040 32.544 32.500 0.005 0.000 1.089 415 K HN -0.027 nan 8.250 nan 0.000 0.473 416 I N 5.950 126.693 120.570 0.288 0.000 2.583 416 I HA 0.085 4.256 4.170 0.002 0.000 0.276 416 I C -0.883 175.426 176.117 0.321 0.000 1.089 416 I CA -0.910 60.621 61.300 0.384 0.000 1.103 416 I CB 1.674 39.999 38.000 0.542 0.000 1.209 416 I HN 0.298 nan 8.210 nan 0.000 0.484 417 V N 6.989 127.083 119.914 0.300 0.000 2.435 417 V HA 0.586 4.707 4.120 0.002 0.000 0.290 417 V C -0.349 175.802 176.094 0.095 0.000 1.030 417 V CA -0.160 62.263 62.300 0.205 0.000 0.881 417 V CB 1.979 33.937 31.823 0.225 0.000 0.983 417 V HN 0.280 nan 8.190 nan 0.000 0.445 418 V N 7.106 127.035 119.914 0.025 0.000 2.567 418 V HA 0.636 4.757 4.120 0.002 0.000 0.289 418 V C 0.147 176.261 176.094 0.033 0.000 1.049 418 V CA -0.604 61.621 62.300 -0.124 0.000 0.969 418 V CB 1.535 33.237 31.823 -0.201 0.000 0.995 418 V HN 0.974 nan 8.190 nan 0.000 0.471 419 K N 3.482 123.865 120.400 -0.028 0.000 2.477 419 K HA 0.605 4.927 4.320 0.002 0.000 0.255 419 K C -1.473 175.149 176.600 0.036 0.000 0.952 419 K CA -0.887 55.452 56.287 0.087 0.000 0.826 419 K CB 2.797 35.326 32.500 0.048 0.000 1.331 419 K HN 0.414 nan 8.250 nan 0.000 0.437 420 L N 1.775 123.090 121.223 0.153 0.000 2.495 420 L HA 0.241 4.582 4.340 0.002 0.000 0.248 420 L C -0.935 175.900 176.870 -0.059 0.000 1.229 420 L CA -0.165 54.674 54.840 -0.001 0.000 0.942 420 L CB 0.676 42.729 42.059 -0.010 0.000 1.242 420 L HN 0.517 nan 8.230 nan 0.000 0.484 421 S N 1.286 116.962 115.700 -0.039 0.000 2.575 421 S HA 0.258 4.729 4.470 0.002 0.000 0.295 421 S C 0.658 175.228 174.600 -0.049 0.000 1.267 421 S CA 0.376 58.557 58.200 -0.033 0.000 1.074 421 S CB -0.188 62.998 63.200 -0.023 0.000 0.829 421 S HN 0.727 nan 8.310 nan 0.000 0.497 422 T N 0.643 115.161 114.554 -0.061 0.000 2.945 422 T HA 0.476 4.827 4.350 0.002 0.000 0.286 422 T C 0.065 174.707 174.700 -0.097 0.000 1.025 422 T CA -1.421 60.649 62.100 -0.051 0.000 1.039 422 T CB 0.686 69.482 68.868 -0.121 0.000 1.068 422 T HN 0.666 nan 8.240 nan 0.000 0.497 423 R N 1.097 121.455 120.500 -0.236 0.000 3.958 423 R HA -0.083 4.258 4.340 0.002 0.000 0.186 423 R C -2.536 173.433 176.300 -0.552 0.000 0.520 423 R CA -0.356 55.145 56.100 -0.999 0.000 0.917 423 R CB -1.367 28.171 30.300 -1.270 0.000 1.014 423 R HN 0.525 nan 8.270 nan 0.000 0.296 424 P HA 0.040 nan 4.420 nan 0.000 0.286 424 P C 0.444 177.626 177.300 -0.197 0.000 1.293 424 P CA -0.258 62.726 63.100 -0.193 0.000 0.770 424 P CB 0.679 32.341 31.700 -0.063 0.000 1.206 425 E N 0.895 121.029 120.200 -0.110 0.000 2.013 425 E HA -0.177 4.174 4.350 0.002 0.000 0.202 425 E C 0.399 176.952 176.600 -0.080 0.000 1.018 425 E CA 1.800 58.145 56.400 -0.092 0.000 0.834 425 E CB -0.581 29.083 29.700 -0.061 0.000 0.770 425 E HN 0.334 nan 8.360 nan 0.000 0.459 426 K N 2.103 122.484 120.400 -0.031 0.000 2.184 426 K HA 0.156 4.477 4.320 0.002 0.000 0.259 426 K C 0.053 176.714 176.600 0.102 0.000 1.119 426 K CA -0.411 55.880 56.287 0.007 0.000 0.991 426 K CB 0.592 33.087 32.500 -0.008 0.000 1.522 426 K HN 0.182 nan 8.250 nan 0.000 0.405 427 R N 2.292 122.843 120.500 0.085 0.000 2.603 427 R HA 0.409 4.750 4.340 0.002 0.000 0.231 427 R C 0.913 177.444 176.300 0.385 0.000 1.263 427 R CA -0.555 55.728 56.100 0.304 0.000 1.102 427 R CB 0.119 30.453 30.300 0.058 0.000 1.527 427 R HN 0.562 nan 8.270 nan 0.000 0.554 428 I N -4.223 116.697 120.570 0.583 0.000 4.442 428 I HA 0.454 4.625 4.170 0.002 0.000 0.331 428 I C 0.047 176.408 176.117 0.406 0.000 1.364 428 I CA -0.521 61.038 61.300 0.432 0.000 1.207 428 I CB 1.175 39.444 38.000 0.449 0.000 1.298 428 I HN 0.541 nan 8.210 nan 0.000 0.463 429 G N 1.379 110.522 108.800 0.572 0.000 2.511 429 G HA2 0.523 4.484 3.960 0.002 0.000 0.318 429 G HA3 0.523 4.484 3.960 0.002 0.000 0.318 429 G C -0.379 174.787 174.900 0.444 0.000 1.210 429 G CA -0.270 45.085 45.100 0.426 0.000 0.969 429 G HN 0.324 nan 8.290 nan 0.000 0.484 430 S N 0.089 115.957 115.700 0.281 0.000 2.572 430 S HA 0.080 4.551 4.470 0.002 0.000 0.279 430 S C 0.650 175.423 174.600 0.289 0.000 1.341 430 S CA 0.295 58.625 58.200 0.217 0.000 1.043 430 S CB 1.146 64.421 63.200 0.125 0.000 0.887 430 S HN 0.519 nan 8.310 nan 0.000 0.516 431 D N 1.683 122.203 120.400 0.199 0.000 2.126 431 D HA -0.205 4.436 4.640 0.002 0.000 0.190 431 D C 1.841 178.259 176.300 0.197 0.000 1.001 431 D CA 1.986 56.097 54.000 0.185 0.000 0.841 431 D CB -0.406 40.445 40.800 0.085 0.000 0.949 431 D HN 0.925 nan 8.370 nan 0.000 0.446 432 E N 0.723 120.997 120.200 0.123 0.000 2.136 432 E HA -0.284 4.067 4.350 0.002 0.000 0.202 432 E C 1.794 178.434 176.600 0.066 0.000 1.019 432 E CA 1.522 57.968 56.400 0.076 0.000 0.819 432 E CB -0.444 29.279 29.700 0.039 0.000 0.739 432 E HN 0.374 nan 8.360 nan 0.000 0.458 433 M N -1.234 118.417 119.600 0.084 0.000 2.077 433 M HA -0.037 4.444 4.480 0.002 0.000 0.261 433 M C 2.040 178.418 176.300 0.130 0.000 1.070 433 M CA 1.813 57.112 55.300 -0.002 0.000 1.125 433 M CB -0.558 32.051 32.600 0.015 0.000 1.339 433 M HN 0.160 nan 8.290 nan 0.000 0.409 434 W N 1.372 122.738 121.300 0.109 0.000 2.342 434 W HA -0.211 4.450 4.660 0.002 0.000 0.297 434 W C 1.892 178.461 176.519 0.085 0.000 1.213 434 W CA 1.394 58.806 57.345 0.112 0.000 1.251 434 W CB -0.674 28.826 29.460 0.066 0.000 1.136 434 W HN 0.273 nan 8.180 nan 0.000 0.526 435 D N -0.585 119.988 120.400 0.288 0.000 2.120 435 D HA -0.240 4.401 4.640 0.002 0.000 0.191 435 D C 2.093 178.485 176.300 0.153 0.000 0.994 435 D CA 1.828 55.936 54.000 0.180 0.000 0.838 435 D CB -0.722 40.151 40.800 0.121 0.000 0.976 435 D HN -0.016 nan 8.370 nan 0.000 0.447 436 R N 0.469 121.042 120.500 0.121 0.000 2.097 436 R HA -0.232 4.109 4.340 0.002 0.000 0.236 436 R C 2.163 178.591 176.300 0.214 0.000 1.135 436 R CA 1.885 58.058 56.100 0.122 0.000 0.934 436 R CB -0.504 29.811 30.300 0.025 0.000 0.846 436 R HN 0.179 nan 8.270 nan 0.000 0.431 437 A N 1.109 124.129 122.820 0.334 0.000 1.884 437 A HA -0.276 4.045 4.320 0.002 0.000 0.219 437 A C 2.009 179.627 177.584 0.058 0.000 1.197 437 A CA 2.146 54.319 52.037 0.227 0.000 0.637 437 A CB -0.716 18.312 19.000 0.048 0.000 0.827 437 A HN 0.624 nan 8.150 nan 0.000 0.450 438 E N -0.470 119.788 120.200 0.097 0.000 2.031 438 E HA -0.101 4.250 4.350 0.002 0.000 0.193 438 E C 2.447 179.071 176.600 0.041 0.000 0.994 438 E CA 0.896 57.327 56.400 0.052 0.000 0.800 438 E CB -0.415 29.341 29.700 0.093 0.000 0.752 438 E HN 0.614 nan 8.360 nan 0.000 0.447 439 A N 2.395 125.267 122.820 0.087 0.000 1.863 439 A HA -0.335 3.986 4.320 0.002 0.000 0.218 439 A C 1.881 179.509 177.584 0.074 0.000 1.233 439 A CA 2.277 54.372 52.037 0.097 0.000 0.655 439 A CB -1.005 18.055 19.000 0.101 0.000 0.839 439 A HN 0.196 nan 8.150 nan 0.000 0.454 440 D N -0.297 120.147 120.400 0.073 0.000 2.268 440 D HA -0.229 4.412 4.640 0.002 0.000 0.189 440 D C 1.979 178.283 176.300 0.008 0.000 1.010 440 D CA 1.874 55.904 54.000 0.050 0.000 0.862 440 D CB -0.501 40.335 40.800 0.061 0.000 0.943 440 D HN 0.461 nan 8.370 nan 0.000 0.451 441 L N 0.711 121.916 121.223 -0.030 0.000 1.990 441 L HA -0.247 4.094 4.340 0.002 0.000 0.213 441 L C 2.761 179.571 176.870 -0.101 0.000 1.072 441 L CA 1.432 56.223 54.840 -0.083 0.000 0.755 441 L CB -0.547 41.438 42.059 -0.124 0.000 0.889 441 L HN 0.013 nan 8.230 nan 0.000 0.432 442 A N -0.183 122.605 122.820 -0.053 0.000 1.859 442 A HA -0.225 4.096 4.320 0.002 0.000 0.217 442 A C 2.304 179.932 177.584 0.073 0.000 1.198 442 A CA 2.297 54.351 52.037 0.028 0.000 0.629 442 A CB -1.117 18.042 19.000 0.266 0.000 0.830 442 A HN 0.218 nan 8.150 nan 0.000 0.446 443 V N -0.060 119.907 119.914 0.088 0.000 2.250 443 V HA -0.364 3.757 4.120 0.002 0.000 0.250 443 V C 3.052 179.180 176.094 0.056 0.000 1.060 443 V CA 2.413 64.764 62.300 0.085 0.000 1.030 443 V CB -1.532 30.331 31.823 0.067 0.000 0.643 443 V HN 0.704 nan 8.190 nan 0.000 0.445 444 A N -0.045 122.785 122.820 0.017 0.000 1.859 444 A HA -0.211 4.110 4.320 0.002 0.000 0.217 444 A C 2.143 179.733 177.584 0.011 0.000 1.198 444 A CA 2.170 54.212 52.037 0.009 0.000 0.629 444 A CB -0.716 18.275 19.000 -0.015 0.000 0.830 444 A HN 0.377 nan 8.150 nan 0.000 0.446 445 L N 0.574 121.757 121.223 -0.067 0.000 1.941 445 L HA -0.276 4.065 4.340 0.002 0.000 0.224 445 L C 2.726 179.657 176.870 0.101 0.000 1.081 445 L CA 2.724 57.513 54.840 -0.085 0.000 0.784 445 L CB -1.978 39.751 42.059 -0.550 0.000 0.894 445 L HN 0.814 nan 8.230 nan 0.000 0.436 446 E N -0.295 120.034 120.200 0.214 0.000 2.331 446 E HA -0.276 4.075 4.350 0.002 0.000 0.199 446 E C 1.802 178.480 176.600 0.130 0.000 1.008 446 E CA 1.437 57.977 56.400 0.232 0.000 0.843 446 E CB -0.398 29.457 29.700 0.259 0.000 0.761 446 E HN 0.652 nan 8.360 nan 0.000 0.507 447 E N 0.815 121.075 120.200 0.099 0.000 2.285 447 E HA -0.089 4.262 4.350 0.002 0.000 0.194 447 E C 0.656 177.295 176.600 0.065 0.000 0.997 447 E CA 0.784 57.227 56.400 0.071 0.000 0.845 447 E CB 0.180 29.915 29.700 0.058 0.000 0.782 447 E HN 0.259 nan 8.360 nan 0.000 0.491 448 N N 0.563 119.309 118.700 0.078 0.000 2.187 448 N HA 0.084 4.825 4.740 0.002 0.000 0.212 448 N C -0.853 174.700 175.510 0.071 0.000 1.152 448 N CA -0.044 53.050 53.050 0.074 0.000 0.872 448 N CB 0.766 39.313 38.487 0.099 0.000 1.025 448 N HN 0.034 nan 8.380 nan 0.000 0.514 449 N N 0.705 119.458 118.700 0.088 0.000 2.758 449 N HA -0.150 4.591 4.740 0.002 0.000 0.248 449 N C -1.167 174.406 175.510 0.105 0.000 1.076 449 N CA 0.653 53.755 53.050 0.087 0.000 0.696 449 N CB -0.997 37.519 38.487 0.047 0.000 0.979 449 N HN 0.234 nan 8.380 nan 0.000 0.550 450 I N 0.694 121.362 120.570 0.162 0.000 2.304 450 I HA 0.319 4.490 4.170 0.002 0.000 0.291 450 I C -1.887 174.422 176.117 0.321 0.000 1.018 450 I CA -2.050 59.367 61.300 0.195 0.000 1.260 450 I CB 0.629 38.747 38.000 0.195 0.000 1.390 450 I HN -0.214 nan 8.210 nan 0.000 0.475 451 P HA 0.417 nan 4.420 nan 0.000 0.275 451 P C -0.839 176.650 177.300 0.314 0.000 1.227 451 P CA 0.111 63.323 63.100 0.186 0.000 0.781 451 P CB 0.682 32.422 31.700 0.067 0.000 0.906 452 F N -1.315 118.638 119.950 0.006 0.000 2.985 452 F HA 0.700 5.228 4.527 0.002 0.000 0.322 452 F C -1.347 174.461 175.800 0.014 0.000 1.187 452 F CA -1.204 56.803 58.000 0.012 0.000 0.910 452 F CB 1.165 40.180 39.000 0.025 0.000 1.411 452 F HN 0.193 nan 8.300 nan 0.000 0.492 453 E N -0.137 120.195 120.200 0.220 0.000 2.331 453 E HA 0.327 4.678 4.350 0.002 0.000 0.275 453 E C -2.062 174.765 176.600 0.378 0.000 0.895 453 E CA -1.047 55.412 56.400 0.097 0.000 0.753 453 E CB 2.303 32.030 29.700 0.045 0.000 1.216 453 E HN 0.411 nan 8.360 nan 0.000 0.434 454 Y N 1.471 121.825 120.300 0.090 0.000 2.442 454 Y HA 0.039 4.590 4.550 0.002 0.000 0.330 454 Y C 1.149 177.081 175.900 0.054 0.000 1.129 454 Y CA -0.385 57.778 58.100 0.105 0.000 1.365 454 Y CB 0.754 39.261 38.460 0.078 0.000 1.233 454 Y HN 0.610 nan 8.280 nan 0.000 0.529 455 Q N 3.250 123.156 119.800 0.178 0.000 2.228 455 Q HA 0.251 4.592 4.340 0.002 0.000 0.211 455 Q C -0.401 175.630 176.000 0.051 0.000 0.890 455 Q CA -0.032 55.821 55.803 0.084 0.000 0.953 455 Q CB -0.756 28.007 28.738 0.042 0.000 1.053 455 Q HN 0.697 nan 8.270 nan 0.000 0.471 456 L N 0.102 121.374 121.223 0.081 0.000 4.422 456 L HA -0.344 3.997 4.340 0.002 0.000 0.545 456 L C 1.274 178.140 176.870 -0.006 0.000 1.042 456 L CA 1.140 56.004 54.840 0.041 0.000 0.533 456 L CB -0.753 41.348 42.059 0.069 0.000 0.674 456 L HN 0.607 nan 8.230 nan 0.000 1.072 457 G N 1.364 110.138 108.800 -0.044 0.000 2.176 457 G HA2 -0.248 3.713 3.960 0.002 0.000 0.253 457 G HA3 -0.248 3.713 3.960 0.002 0.000 0.253 457 G C 0.118 174.984 174.900 -0.058 0.000 0.979 457 G CA 0.441 45.503 45.100 -0.064 0.000 0.641 457 G HN 0.640 nan 8.290 nan 0.000 0.530 458 E N -0.629 119.547 120.200 -0.040 0.000 2.285 458 E HA 0.689 5.040 4.350 0.002 0.000 0.254 458 E C 0.614 177.206 176.600 -0.014 0.000 1.011 458 E CA 0.789 57.174 56.400 -0.025 0.000 0.873 458 E CB 1.358 31.049 29.700 -0.015 0.000 1.229 458 E HN 1.686 nan 8.360 nan 0.000 0.422 459 G N -0.498 108.298 108.800 -0.008 0.000 2.650 459 G HA2 0.277 4.238 3.960 0.002 0.000 0.686 459 G HA3 0.277 4.238 3.960 0.002 0.000 0.686 459 G C -0.433 174.462 174.900 -0.009 0.000 1.205 459 G CA -0.669 44.428 45.100 -0.005 0.000 0.781 459 G HN 0.731 nan 8.290 nan 0.000 0.648 460 A N 0.994 123.695 122.820 -0.198 0.000 2.609 460 A HA 0.431 4.752 4.320 0.002 0.000 0.232 460 A C 1.355 178.875 177.584 -0.106 0.000 1.041 460 A CA 1.293 53.050 52.037 -0.467 0.000 0.753 460 A CB -0.289 17.761 19.000 -1.584 0.000 0.966 460 A HN 2.034 nan 8.150 nan 0.000 0.510 461 F N 1.116 121.181 119.950 0.192 0.000 2.583 461 F HA -0.056 4.472 4.527 0.002 0.000 0.297 461 F C 0.897 176.969 175.800 0.454 0.000 1.131 461 F CA 0.916 59.093 58.000 0.295 0.000 1.467 461 F CB -1.063 38.089 39.000 0.253 0.000 1.097 461 F HN 0.594 nan 8.300 nan 0.000 0.586 462 Y N -0.686 119.524 120.300 -0.150 0.000 2.612 462 Y HA 0.750 5.301 4.550 0.002 0.000 0.250 462 Y C 0.445 176.141 175.900 -0.341 0.000 1.175 462 Y CA -1.337 56.691 58.100 -0.119 0.000 1.205 462 Y CB -0.091 38.127 38.460 -0.404 0.000 1.201 462 Y HN 0.186 nan 8.280 nan 0.000 0.532 463 G N 0.318 108.692 108.800 -0.709 0.000 2.358 463 G HA2 0.263 4.224 3.960 0.002 0.000 0.303 463 G HA3 0.263 4.224 3.960 0.002 0.000 0.303 463 G C -3.402 171.115 174.900 -0.639 0.000 1.537 463 G CA -1.160 43.221 45.100 -1.197 0.000 0.928 463 G HN -0.104 nan 8.290 nan 0.000 0.656 464 P HA 0.230 nan 4.420 nan 0.000 0.270 464 P C -0.791 176.409 177.300 -0.168 0.000 1.227 464 P CA 0.259 63.330 63.100 -0.048 0.000 0.788 464 P CB 1.022 32.684 31.700 -0.062 0.000 0.926 465 K N 1.950 122.283 120.400 -0.112 0.000 2.652 465 K HA 0.357 4.678 4.320 0.002 0.000 0.249 465 K C -0.633 175.908 176.600 -0.099 0.000 0.986 465 K CA -0.590 55.621 56.287 -0.127 0.000 0.867 465 K CB 0.821 33.245 32.500 -0.128 0.000 1.201 465 K HN 0.349 nan 8.250 nan 0.000 0.450 466 I N 3.825 124.336 120.570 -0.098 0.000 2.533 466 I HA 0.044 4.215 4.170 0.002 0.000 0.284 466 I C 0.139 176.225 176.117 -0.052 0.000 1.109 466 I CA 0.368 61.594 61.300 -0.122 0.000 1.412 466 I CB 0.759 38.704 38.000 -0.092 0.000 1.396 466 I HN 0.498 nan 8.210 nan 0.000 0.543 467 E N 6.182 126.312 120.200 -0.117 0.000 2.171 467 E HA 0.400 4.751 4.350 0.002 0.000 0.271 467 E C -1.359 175.160 176.600 -0.134 0.000 0.916 467 E CA -0.638 55.747 56.400 -0.026 0.000 0.774 467 E CB 1.811 31.504 29.700 -0.012 0.000 1.128 467 E HN 0.287 nan 8.360 nan 0.000 0.403 468 F N 1.785 121.734 119.950 -0.002 0.000 2.361 468 F HA 0.189 4.717 4.527 0.002 0.000 0.364 468 F C 0.604 176.449 175.800 0.074 0.000 1.117 468 F CA -0.680 57.339 58.000 0.032 0.000 1.071 468 F CB 1.454 40.437 39.000 -0.028 0.000 1.188 468 F HN 0.187 nan 8.300 nan 0.000 0.464 469 T N 3.177 117.831 114.554 0.166 0.000 2.795 469 T HA 0.786 5.137 4.350 0.002 0.000 0.282 469 T C -0.456 174.279 174.700 0.059 0.000 0.980 469 T CA -0.710 61.421 62.100 0.052 0.000 1.012 469 T CB 1.032 69.860 68.868 -0.066 0.000 0.936 469 T HN 0.413 nan 8.240 nan 0.000 0.457 470 L N 2.269 123.440 121.223 -0.086 0.000 2.313 470 L HA 0.636 4.977 4.340 0.002 0.000 0.268 470 L C -0.888 175.843 176.870 -0.232 0.000 1.010 470 L CA -1.433 53.346 54.840 -0.101 0.000 0.814 470 L CB 1.629 43.464 42.059 -0.373 0.000 1.304 470 L HN 0.659 nan 8.230 nan 0.000 0.441 471 Y N -0.474 119.787 120.300 -0.066 0.000 2.509 471 Y HA 0.321 4.872 4.550 0.002 0.000 0.341 471 Y C 0.181 176.099 175.900 0.031 0.000 1.038 471 Y CA -1.115 56.996 58.100 0.018 0.000 1.089 471 Y CB 1.428 39.886 38.460 -0.005 0.000 1.241 471 Y HN 0.565 nan 8.280 nan 0.000 0.468 472 D N -0.731 119.822 120.400 0.255 0.000 2.560 472 D HA 0.045 4.686 4.640 0.002 0.000 0.277 472 D C 1.426 177.830 176.300 0.172 0.000 1.194 472 D CA -0.375 53.753 54.000 0.212 0.000 1.092 472 D CB 0.676 41.679 40.800 0.338 0.000 1.169 472 D HN 0.679 nan 8.370 nan 0.000 0.607 473 C N -0.471 118.933 119.300 0.174 0.000 2.349 473 C HA -0.142 4.319 4.460 0.002 0.000 0.274 473 C C 2.010 177.064 174.990 0.107 0.000 1.178 473 C CA 0.658 59.755 59.018 0.132 0.000 1.769 473 C CB -1.530 26.301 27.740 0.153 0.000 2.047 473 C HN 0.469 nan 8.230 nan 0.000 0.448 474 L N 0.942 122.239 121.223 0.123 0.000 2.928 474 L HA 0.202 4.543 4.340 0.002 0.000 0.236 474 L C 0.515 177.435 176.870 0.083 0.000 1.290 474 L CA 0.478 55.367 54.840 0.082 0.000 1.099 474 L CB -1.102 40.996 42.059 0.065 0.000 1.437 474 L HN 0.427 nan 8.230 nan 0.000 0.493 475 D N 1.734 122.205 120.400 0.118 0.000 2.706 475 D HA -0.221 4.420 4.640 0.002 0.000 0.230 475 D C 0.377 176.815 176.300 0.229 0.000 1.184 475 D CA 0.780 54.883 54.000 0.172 0.000 0.628 475 D CB -0.117 40.721 40.800 0.064 0.000 1.019 475 D HN 0.388 nan 8.370 nan 0.000 0.415 476 R N 0.027 120.602 120.500 0.125 0.000 2.404 476 R HA 0.692 5.033 4.340 0.002 0.000 0.291 476 R C 0.323 176.434 176.300 -0.314 0.000 1.025 476 R CA -0.283 55.755 56.100 -0.105 0.000 0.991 476 R CB 1.405 31.547 30.300 -0.264 0.000 1.053 476 R HN 0.205 nan 8.270 nan 0.000 0.479 477 A N 2.662 125.179 122.820 -0.504 0.000 2.388 477 A HA 0.325 4.646 4.320 0.002 0.000 0.257 477 A C -1.192 175.941 177.584 -0.751 0.000 1.095 477 A CA -0.074 51.425 52.037 -0.896 0.000 0.791 477 A CB 0.184 18.860 19.000 -0.540 0.000 1.029 477 A HN 0.754 nan 8.150 nan 0.000 0.489 478 W N 0.513 121.522 121.300 -0.485 0.000 3.042 478 W HA 0.379 5.040 4.660 0.002 0.000 0.337 478 W C -0.006 176.380 176.519 -0.222 0.000 1.086 478 W CA -0.484 56.697 57.345 -0.274 0.000 1.236 478 W CB 1.609 30.928 29.460 -0.234 0.000 1.381 478 W HN 0.774 nan 8.180 nan 0.000 0.472 479 Q N 2.687 122.581 119.800 0.157 0.000 2.293 479 Q HA 0.239 4.580 4.340 0.002 0.000 0.263 479 Q C -0.109 175.948 176.000 0.095 0.000 1.002 479 Q CA 0.373 56.232 55.803 0.094 0.000 0.910 479 Q CB 0.869 29.651 28.738 0.072 0.000 1.185 479 Q HN 0.800 nan 8.270 nan 0.000 0.401 480 C N 2.659 122.031 119.300 0.119 0.000 3.043 480 C HA 0.427 4.888 4.460 0.002 0.000 0.242 480 C C 1.178 176.270 174.990 0.169 0.000 2.098 480 C CA 0.282 59.376 59.018 0.128 0.000 1.560 480 C CB -0.348 27.469 27.740 0.128 0.000 1.342 480 C HN 0.985 nan 8.230 nan 0.000 0.781 481 G N -0.043 108.918 108.800 0.268 0.000 2.634 481 G HA2 0.478 4.439 3.960 0.002 0.000 0.255 481 G HA3 0.478 4.439 3.960 0.002 0.000 0.255 481 G C -0.616 174.381 174.900 0.162 0.000 1.205 481 G CA 0.639 45.798 45.100 0.097 0.000 0.884 481 G HN 0.561 nan 8.290 nan 0.000 0.549 482 T N -1.807 112.788 114.554 0.068 0.000 3.343 482 T HA 0.370 4.721 4.350 0.002 0.000 0.383 482 T C -1.665 173.060 174.700 0.041 0.000 1.615 482 T CA -0.477 61.700 62.100 0.129 0.000 1.153 482 T CB 1.175 70.087 68.868 0.075 0.000 1.434 482 T HN 0.684 nan 8.240 nan 0.000 0.476 483 V N 5.490 125.444 119.914 0.066 0.000 2.483 483 V HA 0.566 4.687 4.120 0.002 0.000 0.297 483 V C -0.483 175.585 176.094 -0.043 0.000 1.027 483 V CA -0.640 61.663 62.300 0.004 0.000 0.855 483 V CB 1.759 33.596 31.823 0.023 0.000 0.995 483 V HN 0.911 nan 8.190 nan 0.000 0.424 484 Q N 3.744 123.507 119.800 -0.060 0.000 2.337 484 Q HA 0.639 4.980 4.340 0.002 0.000 0.266 484 Q C -1.215 174.697 176.000 -0.147 0.000 1.023 484 Q CA -0.874 54.838 55.803 -0.153 0.000 0.829 484 Q CB 3.025 31.605 28.738 -0.262 0.000 1.306 484 Q HN 0.545 nan 8.270 nan 0.000 0.449 485 L N 2.693 123.754 121.223 -0.270 0.000 2.264 485 L HA 0.327 4.668 4.340 0.002 0.000 0.287 485 L C -1.051 175.523 176.870 -0.494 0.000 1.039 485 L CA -0.059 54.556 54.840 -0.376 0.000 0.829 485 L CB 0.818 42.618 42.059 -0.433 0.000 1.211 485 L HN 0.529 nan 8.230 nan 0.000 0.427 486 D N 3.391 123.599 120.400 -0.320 0.000 2.232 486 D HA 0.153 4.794 4.640 0.002 0.000 0.242 486 D C 0.087 176.211 176.300 -0.292 0.000 1.093 486 D CA -0.048 53.846 54.000 -0.177 0.000 0.845 486 D CB 0.989 41.954 40.800 0.275 0.000 1.124 486 D HN 0.412 nan 8.370 nan 0.000 0.467 487 F N 1.118 121.025 119.950 -0.072 0.000 2.752 487 F HA 0.118 4.646 4.527 0.002 0.000 0.310 487 F C 2.123 177.938 175.800 0.026 0.000 1.097 487 F CA -0.135 57.841 58.000 -0.041 0.000 1.238 487 F CB 0.254 39.191 39.000 -0.106 0.000 1.061 487 F HN 0.245 nan 8.300 nan 0.000 0.591 488 S N 0.438 116.272 115.700 0.224 0.000 2.297 488 S HA 0.036 4.507 4.470 0.002 0.000 0.200 488 S C 2.096 176.817 174.600 0.201 0.000 1.011 488 S CA 0.362 58.692 58.200 0.216 0.000 0.938 488 S CB -0.651 62.699 63.200 0.249 0.000 0.924 488 S HN 0.114 nan 8.310 nan 0.000 0.504 489 L N 2.583 123.931 121.223 0.208 0.000 2.143 489 L HA -0.234 4.107 4.340 0.002 0.000 0.231 489 L C -0.629 176.331 176.870 0.150 0.000 1.106 489 L CA 1.880 56.823 54.840 0.172 0.000 0.827 489 L CB -2.413 39.731 42.059 0.142 0.000 0.915 489 L HN 0.313 nan 8.230 nan 0.000 0.448 490 P HA -0.220 nan 4.420 nan 0.000 0.217 490 P C 1.708 179.101 177.300 0.155 0.000 1.148 490 P CA 2.385 65.587 63.100 0.169 0.000 0.834 490 P CB -0.028 31.782 31.700 0.184 0.000 0.783 491 S N -0.560 115.230 115.700 0.149 0.000 2.387 491 S HA -0.014 4.457 4.470 0.002 0.000 0.221 491 S C 2.168 176.833 174.600 0.109 0.000 1.041 491 S CA 0.065 58.339 58.200 0.124 0.000 0.959 491 S CB -0.698 62.574 63.200 0.120 0.000 0.843 491 S HN -0.060 nan 8.310 nan 0.000 0.488 492 R N 0.930 121.503 120.500 0.122 0.000 2.119 492 R HA -0.021 4.320 4.340 0.002 0.000 0.246 492 R C 1.445 177.794 176.300 0.082 0.000 1.146 492 R CA 1.527 57.694 56.100 0.112 0.000 0.962 492 R CB -0.740 29.646 30.300 0.144 0.000 0.863 492 R HN 0.488 nan 8.270 nan 0.000 0.442 493 L N 1.789 123.059 121.223 0.079 0.000 2.791 493 L HA 0.133 4.474 4.340 0.002 0.000 0.239 493 L C -0.087 176.818 176.870 0.058 0.000 1.203 493 L CA -0.276 54.594 54.840 0.049 0.000 1.002 493 L CB -0.112 41.967 42.059 0.033 0.000 1.295 493 L HN 0.094 nan 8.230 nan 0.000 0.504 494 S N 0.305 116.048 115.700 0.070 0.000 3.339 494 S HA -0.134 4.337 4.470 0.002 0.000 0.320 494 S C 0.194 174.846 174.600 0.087 0.000 0.870 494 S CA 0.355 58.597 58.200 0.070 0.000 1.365 494 S CB -1.387 61.839 63.200 0.043 0.000 1.157 494 S HN 0.511 nan 8.310 nan 0.000 0.516 495 A N 2.146 125.048 122.820 0.138 0.000 2.322 495 A HA 0.992 5.313 4.320 0.002 0.000 0.327 495 A C 0.321 178.042 177.584 0.228 0.000 1.134 495 A CA -0.148 52.020 52.037 0.219 0.000 0.831 495 A CB 1.814 20.994 19.000 0.302 0.000 1.288 495 A HN 2.229 nan 8.150 nan 0.000 0.472 496 S N -0.901 114.968 115.700 0.281 0.000 2.597 496 S HA 0.650 5.121 4.470 0.002 0.000 0.274 496 S C -1.054 173.703 174.600 0.260 0.000 1.132 496 S CA -0.571 57.764 58.200 0.224 0.000 0.835 496 S CB 0.366 63.604 63.200 0.062 0.000 1.092 496 S HN 1.877 nan 8.310 nan 0.000 0.457 497 Y N -0.904 119.471 120.300 0.125 0.000 2.665 497 Y HA 0.892 5.443 4.550 0.002 0.000 0.336 497 Y C -1.199 174.746 175.900 0.075 0.000 1.085 497 Y CA -1.692 56.463 58.100 0.091 0.000 1.096 497 Y CB 0.608 39.163 38.460 0.158 0.000 1.301 497 Y HN 0.568 nan 8.280 nan 0.000 0.493 498 V N 2.215 122.202 119.914 0.123 0.000 2.370 498 V HA 0.689 4.810 4.120 0.002 0.000 0.279 498 V C 0.680 176.930 176.094 0.261 0.000 1.029 498 V CA -0.235 62.097 62.300 0.054 0.000 0.870 498 V CB 0.545 32.384 31.823 0.027 0.000 0.984 498 V HN 1.133 nan 8.190 nan 0.000 0.451 499 G N 2.786 111.696 108.800 0.183 0.000 2.563 499 G HA2 0.364 4.325 3.960 0.002 0.000 0.283 499 G HA3 0.364 4.325 3.960 0.002 0.000 0.283 499 G C 0.425 175.551 174.900 0.377 0.000 1.309 499 G CA -0.262 45.048 45.100 0.351 0.000 1.022 499 G HN 0.746 nan 8.290 nan 0.000 0.501 500 E N 0.103 120.436 120.200 0.222 0.000 2.204 500 E HA -0.066 4.285 4.350 0.002 0.000 0.194 500 E C 1.796 178.463 176.600 0.112 0.000 0.989 500 E CA 1.139 57.663 56.400 0.206 0.000 0.824 500 E CB 0.054 29.773 29.700 0.031 0.000 0.756 500 E HN 0.618 nan 8.360 nan 0.000 0.477 501 D N 0.416 120.856 120.400 0.067 0.000 2.368 501 D HA -0.138 4.503 4.640 0.002 0.000 0.250 501 D C -0.101 176.221 176.300 0.037 0.000 1.142 501 D CA 0.272 54.294 54.000 0.036 0.000 0.925 501 D CB -0.697 40.111 40.800 0.014 0.000 0.896 501 D HN 0.033 nan 8.370 nan 0.000 0.525 502 N N 0.520 119.258 118.700 0.064 0.000 2.701 502 N HA -0.205 4.536 4.740 0.002 0.000 0.250 502 N C -1.095 174.421 175.510 0.011 0.000 1.046 502 N CA 0.750 53.826 53.050 0.042 0.000 0.733 502 N CB -0.461 38.043 38.487 0.028 0.000 0.973 502 N HN 0.335 nan 8.380 nan 0.000 0.541 503 E N 0.214 120.414 120.200 0.001 0.000 2.227 503 E HA 0.330 4.681 4.350 0.002 0.000 0.268 503 E C -0.101 176.442 176.600 -0.094 0.000 0.907 503 E CA -0.773 55.604 56.400 -0.038 0.000 0.786 503 E CB 1.035 30.714 29.700 -0.036 0.000 1.191 503 E HN 0.134 nan 8.360 nan 0.000 0.411 504 R N 2.089 122.534 120.500 -0.093 0.000 2.449 504 R HA 0.196 4.537 4.340 0.002 0.000 0.296 504 R C -0.035 176.153 176.300 -0.187 0.000 1.047 504 R CA 0.297 56.321 56.100 -0.127 0.000 1.018 504 R CB 0.292 30.551 30.300 -0.068 0.000 0.962 504 R HN 0.289 nan 8.270 nan 0.000 0.428 505 K N 2.133 122.323 120.400 -0.349 0.000 2.482 505 K HA 0.285 4.606 4.320 0.002 0.000 0.251 505 K C -0.680 175.785 176.600 -0.224 0.000 0.936 505 K CA -0.885 55.174 56.287 -0.380 0.000 0.791 505 K CB 2.757 34.839 32.500 -0.697 0.000 1.213 505 K HN 0.162 nan 8.250 nan 0.000 0.428 506 V N 4.746 124.675 119.914 0.025 0.000 2.555 506 V HA 0.151 4.272 4.120 0.002 0.000 0.286 506 V C -1.588 174.718 176.094 0.354 0.000 1.044 506 V CA -1.181 61.227 62.300 0.179 0.000 1.026 506 V CB 0.729 32.641 31.823 0.148 0.000 0.981 506 V HN 0.679 nan 8.190 nan 0.000 0.480 507 P HA 0.281 nan 4.420 nan 0.000 0.276 507 P C -0.753 176.697 177.300 0.249 0.000 1.252 507 P CA -0.227 63.107 63.100 0.390 0.000 0.802 507 P CB 1.227 33.075 31.700 0.246 0.000 1.035 508 V N 2.000 122.019 119.914 0.175 0.000 2.644 508 V HA 0.400 4.521 4.120 0.002 0.000 0.295 508 V C 0.609 176.679 176.094 -0.041 0.000 1.053 508 V CA -0.396 61.970 62.300 0.110 0.000 0.987 508 V CB 0.905 32.786 31.823 0.096 0.000 1.006 508 V HN 0.605 nan 8.190 nan 0.000 0.472 509 M N 4.840 124.362 119.600 -0.130 0.000 2.197 509 M HA 0.589 5.070 4.480 0.002 0.000 0.301 509 M C -1.529 174.622 176.300 -0.249 0.000 0.987 509 M CA -0.339 54.795 55.300 -0.277 0.000 0.921 509 M CB 1.364 33.796 32.600 -0.280 0.000 1.569 509 M HN 0.535 nan 8.290 nan 0.000 0.431 510 I N 5.100 125.495 120.570 -0.293 0.000 2.321 510 I HA 0.321 4.492 4.170 0.002 0.000 0.291 510 I C -0.120 175.880 176.117 -0.195 0.000 0.998 510 I CA -0.671 60.518 61.300 -0.186 0.000 1.227 510 I CB 0.872 38.768 38.000 -0.174 0.000 1.368 510 I HN 0.631 nan 8.210 nan 0.000 0.466 511 H N 7.069 126.068 119.070 -0.118 0.000 2.482 511 H HA 0.585 5.142 4.556 0.002 0.000 0.344 511 H C -0.220 174.996 175.328 -0.187 0.000 1.151 511 H CA -0.643 55.305 56.048 -0.166 0.000 1.300 511 H CB 1.693 31.480 29.762 0.042 0.000 1.494 511 H HN 0.443 nan 8.280 nan 0.000 0.542 512 R N 1.201 121.620 120.500 -0.134 0.000 2.736 512 R HA 0.421 4.762 4.340 0.002 0.000 0.250 512 R C -2.464 173.762 176.300 -0.122 0.000 1.098 512 R CA -0.590 55.451 56.100 -0.098 0.000 0.978 512 R CB 0.778 31.026 30.300 -0.088 0.000 1.263 512 R HN 0.697 nan 8.270 nan 0.000 0.460 513 A N 4.724 127.480 122.820 -0.105 0.000 2.353 513 A HA 0.581 4.902 4.320 0.002 0.000 0.299 513 A C 0.123 177.613 177.584 -0.157 0.000 1.089 513 A CA -0.666 51.300 52.037 -0.118 0.000 0.736 513 A CB 0.939 19.906 19.000 -0.055 0.000 1.195 513 A HN 0.537 nan 8.150 nan 0.000 0.447 514 I N 1.994 122.435 120.570 -0.215 0.000 2.185 514 I HA -0.095 4.076 4.170 0.002 0.000 0.235 514 I C 2.290 178.383 176.117 -0.040 0.000 1.069 514 I CA 1.255 62.416 61.300 -0.232 0.000 1.354 514 I CB -0.399 37.428 38.000 -0.289 0.000 1.093 514 I HN 0.758 nan 8.210 nan 0.000 0.411 515 L N -0.543 120.591 121.223 -0.147 0.000 2.201 515 L HA -0.012 4.329 4.340 0.002 0.000 0.212 515 L C 1.945 178.831 176.870 0.028 0.000 1.105 515 L CA 1.091 55.812 54.840 -0.200 0.000 0.775 515 L CB -1.039 40.599 42.059 -0.703 0.000 0.913 515 L HN 0.625 nan 8.230 nan 0.000 0.440 516 G N -0.477 108.296 108.800 -0.045 0.000 4.677 516 G HA2 -0.300 3.661 3.960 0.002 0.000 0.215 516 G HA3 -0.300 3.661 3.960 0.002 0.000 0.215 516 G C 0.332 175.210 174.900 -0.035 0.000 1.506 516 G CA 0.159 45.254 45.100 -0.009 0.000 1.016 516 G HN 0.413 nan 8.290 nan 0.000 0.653 517 S N -0.123 115.545 115.700 -0.054 0.000 2.575 517 S HA 0.607 5.078 4.470 0.002 0.000 0.278 517 S C 1.304 175.843 174.600 -0.102 0.000 1.139 517 S CA 0.400 58.574 58.200 -0.043 0.000 0.954 517 S CB 1.218 64.337 63.200 -0.134 0.000 1.054 517 S HN 0.419 nan 8.310 nan 0.000 0.483 518 M N 3.079 122.558 119.600 -0.203 0.000 2.088 518 M HA -0.101 4.380 4.480 0.002 0.000 0.256 518 M C 2.059 178.204 176.300 -0.258 0.000 1.071 518 M CA 1.946 56.957 55.300 -0.483 0.000 1.097 518 M CB -1.513 30.428 32.600 -1.098 0.000 1.315 518 M HN 0.850 nan 8.290 nan 0.000 0.406 519 E N -0.394 119.806 120.200 -0.001 0.000 2.051 519 E HA -0.212 4.139 4.350 0.002 0.000 0.192 519 E C 2.106 178.690 176.600 -0.027 0.000 0.991 519 E CA 1.225 57.733 56.400 0.181 0.000 0.799 519 E CB -0.818 29.041 29.700 0.266 0.000 0.748 519 E HN 0.546 nan 8.360 nan 0.000 0.449 520 R N 0.171 120.599 120.500 -0.119 0.000 2.082 520 R HA -0.164 4.177 4.340 0.002 0.000 0.234 520 R C 2.423 178.603 176.300 -0.199 0.000 1.136 520 R CA 1.633 57.574 56.100 -0.264 0.000 0.935 520 R CB -0.586 29.536 30.300 -0.298 0.000 0.842 520 R HN 0.166 nan 8.270 nan 0.000 0.430 521 F N 1.262 121.072 119.950 -0.233 0.000 2.154 521 F HA -0.204 4.324 4.527 0.002 0.000 0.301 521 F C 2.025 177.762 175.800 -0.104 0.000 1.087 521 F CA 1.502 59.395 58.000 -0.178 0.000 1.274 521 F CB -0.179 38.725 39.000 -0.160 0.000 1.009 521 F HN 0.090 nan 8.300 nan 0.000 0.485 522 I N -0.286 120.377 120.570 0.155 0.000 2.179 522 I HA -0.273 3.898 4.170 0.002 0.000 0.242 522 I C 2.721 178.860 176.117 0.037 0.000 1.088 522 I CA 1.473 62.853 61.300 0.132 0.000 1.357 522 I CB -1.252 36.833 38.000 0.142 0.000 1.051 522 I HN 0.298 nan 8.210 nan 0.000 0.409 523 G N 1.468 110.180 108.800 -0.147 0.000 2.513 523 G HA2 -0.276 3.685 3.960 0.002 0.000 0.219 523 G HA3 -0.276 3.685 3.960 0.002 0.000 0.219 523 G C 1.499 176.219 174.900 -0.301 0.000 1.160 523 G CA 0.701 45.548 45.100 -0.422 0.000 0.767 523 G HN 0.205 nan 8.290 nan 0.000 0.571 524 I N 1.011 121.398 120.570 -0.305 0.000 2.179 524 I HA -0.091 4.080 4.170 0.002 0.000 0.242 524 I C 2.923 179.009 176.117 -0.050 0.000 1.088 524 I CA 0.643 61.789 61.300 -0.256 0.000 1.357 524 I CB -1.310 36.401 38.000 -0.481 0.000 1.051 524 I HN 0.167 nan 8.210 nan 0.000 0.409 525 L N 0.178 121.421 121.223 0.034 0.000 2.013 525 L HA -0.265 4.076 4.340 0.002 0.000 0.212 525 L C 2.585 179.691 176.870 0.393 0.000 1.073 525 L CA 2.016 57.062 54.840 0.344 0.000 0.753 525 L CB -1.219 41.032 42.059 0.320 0.000 0.890 525 L HN 0.300 nan 8.230 nan 0.000 0.432 526 T N -1.294 113.462 114.554 0.338 0.000 2.622 526 T HA -0.191 4.160 4.350 0.002 0.000 0.266 526 T C 1.703 176.506 174.700 0.172 0.000 1.047 526 T CA 1.236 63.498 62.100 0.271 0.000 1.159 526 T CB -0.307 68.784 68.868 0.372 0.000 0.863 526 T HN 0.299 nan 8.240 nan 0.000 0.422 527 E N 1.133 121.435 120.200 0.169 0.000 2.035 527 E HA -0.215 4.136 4.350 0.002 0.000 0.204 527 E C 2.101 178.766 176.600 0.108 0.000 1.025 527 E CA 1.684 58.170 56.400 0.143 0.000 0.835 527 E CB -0.473 29.296 29.700 0.114 0.000 0.764 527 E HN 0.655 nan 8.360 nan 0.000 0.457 528 E N 0.099 120.370 120.200 0.118 0.000 1.963 528 E HA -0.209 4.142 4.350 0.002 0.000 0.215 528 E C 1.892 178.480 176.600 -0.019 0.000 0.993 528 E CA 1.710 58.133 56.400 0.038 0.000 0.880 528 E CB -0.437 29.308 29.700 0.075 0.000 0.811 528 E HN 0.123 nan 8.360 nan 0.000 0.539 529 F N 0.619 120.559 119.950 -0.017 0.000 2.257 529 F HA -0.158 4.370 4.527 0.002 0.000 0.302 529 F C 1.507 177.275 175.800 -0.053 0.000 1.056 529 F CA 0.984 58.942 58.000 -0.071 0.000 1.353 529 F CB -1.022 37.879 39.000 -0.165 0.000 1.064 529 F HN 0.320 nan 8.300 nan 0.000 0.520 530 A N 0.066 122.943 122.820 0.095 0.000 2.416 530 A HA 0.133 4.454 4.320 0.002 0.000 0.293 530 A C 1.555 179.228 177.584 0.147 0.000 1.452 530 A CA 0.959 53.052 52.037 0.093 0.000 0.738 530 A CB -1.815 17.233 19.000 0.079 0.000 1.123 530 A HN 1.801 nan 8.150 nan 0.000 0.389 531 G N -2.281 106.378 108.800 -0.234 0.000 2.179 531 G HA2 -0.230 3.731 3.960 0.002 0.000 0.260 531 G HA3 -0.230 3.731 3.960 0.002 0.000 0.260 531 G C 0.090 174.628 174.900 -0.603 0.000 0.977 531 G CA 0.659 45.503 45.100 -0.426 0.000 0.641 531 G HN 1.491 nan 8.290 nan 0.000 0.533 532 F N 1.327 121.013 119.950 -0.439 0.000 2.883 532 F HA 0.558 5.086 4.527 0.002 0.000 0.312 532 F C 0.754 176.448 175.800 -0.177 0.000 1.246 532 F CA -1.799 56.083 58.000 -0.198 0.000 1.238 532 F CB -0.371 38.601 39.000 -0.048 0.000 1.195 532 F HN 0.017 nan 8.300 nan 0.000 0.526 533 F N 1.441 121.340 119.950 -0.087 0.000 2.629 533 F HA 0.139 4.667 4.527 0.002 0.000 0.369 533 F C -1.601 173.982 175.800 -0.362 0.000 1.125 533 F CA -2.018 55.722 58.000 -0.434 0.000 1.330 533 F CB -0.463 38.266 39.000 -0.452 0.000 1.071 533 F HN 0.066 nan 8.300 nan 0.000 0.595 534 P HA 0.021 nan 4.420 nan 0.000 0.269 534 P C 0.868 178.071 177.300 -0.162 0.000 1.217 534 P CA 0.221 63.227 63.100 -0.157 0.000 0.783 534 P CB 0.467 32.086 31.700 -0.135 0.000 0.898 535 T N 1.007 115.571 114.554 0.016 0.000 2.620 535 T HA -0.221 4.130 4.350 0.002 0.000 0.267 535 T C 1.436 176.164 174.700 0.047 0.000 1.044 535 T CA 1.979 64.115 62.100 0.061 0.000 1.161 535 T CB -0.845 68.141 68.868 0.196 0.000 0.862 535 T HN 0.645 nan 8.240 nan 0.000 0.438 536 W N 1.080 122.348 121.300 -0.053 0.000 2.350 536 W HA 0.015 4.676 4.660 0.002 0.000 0.289 536 W C 1.408 177.850 176.519 -0.128 0.000 1.215 536 W CA 0.501 57.798 57.345 -0.080 0.000 1.236 536 W CB -1.144 28.257 29.460 -0.098 0.000 1.130 536 W HN 0.265 nan 8.180 nan 0.000 0.541 537 L N 1.306 121.958 121.223 -0.952 0.000 2.607 537 L HA 0.351 4.692 4.340 0.002 0.000 0.228 537 L C 1.357 177.874 176.870 -0.589 0.000 1.123 537 L CA -0.133 54.067 54.840 -1.065 0.000 0.890 537 L CB -0.451 40.626 42.059 -1.636 0.000 1.103 537 L HN -0.106 nan 8.230 nan 0.000 0.468 538 A N 0.275 122.897 122.820 -0.331 0.000 2.451 538 A HA 0.270 4.591 4.320 0.002 0.000 0.266 538 A C -1.617 175.876 177.584 -0.153 0.000 1.119 538 A CA -1.102 50.829 52.037 -0.177 0.000 0.786 538 A CB 0.118 19.070 19.000 -0.080 0.000 1.061 538 A HN 0.024 nan 8.150 nan 0.000 0.503 539 P HA -0.135 nan 4.420 nan 0.000 0.217 539 P C 0.127 177.402 177.300 -0.043 0.000 1.158 539 P CA 1.253 64.299 63.100 -0.090 0.000 0.887 539 P CB 0.138 31.809 31.700 -0.049 0.000 0.792 540 V N -0.673 119.221 119.914 -0.034 0.000 2.540 540 V HA 0.160 4.281 4.120 0.002 0.000 0.302 540 V C 0.872 176.949 176.094 -0.028 0.000 1.035 540 V CA -0.211 62.071 62.300 -0.029 0.000 0.873 540 V CB 1.725 33.524 31.823 -0.039 0.000 0.992 540 V HN -0.045 nan 8.190 nan 0.000 0.428 541 Q N 2.496 122.293 119.800 -0.005 0.000 2.349 541 Q HA 0.281 4.622 4.340 0.002 0.000 0.209 541 Q C -0.187 175.860 176.000 0.077 0.000 0.920 541 Q CA 0.656 56.482 55.803 0.037 0.000 0.901 541 Q CB 1.157 29.936 28.738 0.067 0.000 1.021 541 Q HN 0.598 nan 8.270 nan 0.000 0.519 542 V N 0.041 119.976 119.914 0.035 0.000 3.130 542 V HA 0.501 4.622 4.120 0.002 0.000 0.310 542 V C -0.941 175.122 176.094 -0.051 0.000 1.158 542 V CA -0.903 61.420 62.300 0.039 0.000 1.029 542 V CB 2.621 34.471 31.823 0.045 0.000 1.057 542 V HN -0.182 nan 8.190 nan 0.000 0.436 543 V N 2.982 122.854 119.914 -0.069 0.000 2.668 543 V HA 0.538 4.659 4.120 0.002 0.000 0.304 543 V C -0.929 175.121 176.094 -0.074 0.000 1.071 543 V CA -0.266 61.941 62.300 -0.155 0.000 0.894 543 V CB 1.958 33.552 31.823 -0.382 0.000 1.008 543 V HN 0.680 nan 8.190 nan 0.000 0.425 544 I N 6.162 126.693 120.570 -0.066 0.000 2.406 544 I HA 0.646 4.817 4.170 0.002 0.000 0.290 544 I C -0.252 175.854 176.117 -0.017 0.000 0.999 544 I CA -0.465 60.810 61.300 -0.042 0.000 1.124 544 I CB 1.720 39.677 38.000 -0.072 0.000 1.289 544 I HN 0.642 nan 8.210 nan 0.000 0.441 545 M N 4.994 124.601 119.600 0.013 0.000 2.501 545 M HA 0.541 5.022 4.480 0.002 0.000 0.293 545 M C -1.513 174.813 176.300 0.043 0.000 1.192 545 M CA -0.842 54.480 55.300 0.037 0.000 0.886 545 M CB 2.355 35.001 32.600 0.075 0.000 1.710 545 M HN 0.438 nan 8.290 nan 0.000 0.457 546 N N 2.429 121.155 118.700 0.044 0.000 2.508 546 N HA 0.426 5.167 4.740 0.002 0.000 0.285 546 N C 0.047 175.590 175.510 0.054 0.000 1.144 546 N CA -0.612 52.473 53.050 0.057 0.000 0.978 546 N CB 2.025 40.545 38.487 0.054 0.000 1.180 546 N HN 0.960 nan 8.380 nan 0.000 0.484 547 I N -0.909 119.696 120.570 0.058 0.000 2.585 547 I HA -0.053 4.118 4.170 0.002 0.000 0.254 547 I C 1.256 177.399 176.117 0.043 0.000 1.129 547 I CA 0.822 62.152 61.300 0.051 0.000 1.455 547 I CB 0.058 38.088 38.000 0.051 0.000 1.111 547 I HN 0.645 nan 8.210 nan 0.000 0.433 548 T N -1.169 113.410 114.554 0.042 0.000 2.887 548 T HA 0.195 4.546 4.350 0.002 0.000 0.292 548 T C -0.338 174.383 174.700 0.034 0.000 1.087 548 T CA -0.571 61.549 62.100 0.034 0.000 1.009 548 T CB 1.562 70.448 68.868 0.030 0.000 1.203 548 T HN -0.054 nan 8.240 nan 0.000 0.518 549 D N 0.972 121.389 120.400 0.028 0.000 2.390 549 D HA 0.092 4.733 4.640 0.002 0.000 0.235 549 D C 1.484 177.801 176.300 0.029 0.000 1.040 549 D CA 0.619 54.635 54.000 0.026 0.000 0.923 549 D CB 0.112 40.924 40.800 0.020 0.000 0.886 549 D HN 0.316 nan 8.370 nan 0.000 0.532 550 S N 0.604 116.323 115.700 0.033 0.000 2.294 550 S HA -0.105 4.367 4.470 0.002 0.000 0.203 550 S C 1.570 176.201 174.600 0.052 0.000 1.022 550 S CA 0.360 58.580 58.200 0.034 0.000 0.955 550 S CB -0.282 62.934 63.200 0.026 0.000 0.943 550 S HN 0.165 nan 8.310 nan 0.000 0.472 551 Q N 2.431 122.272 119.800 0.069 0.000 2.576 551 Q HA -0.011 4.330 4.340 0.002 0.000 0.218 551 Q C 1.886 177.966 176.000 0.133 0.000 0.983 551 Q CA 0.843 56.721 55.803 0.126 0.000 0.920 551 Q CB -0.915 27.918 28.738 0.159 0.000 0.973 551 Q HN 0.639 nan 8.270 nan 0.000 0.528 552 S N 0.198 115.946 115.700 0.080 0.000 2.400 552 S HA -0.302 4.169 4.470 0.002 0.000 0.232 552 S C 1.852 176.486 174.600 0.056 0.000 1.025 552 S CA 1.357 59.591 58.200 0.056 0.000 0.993 552 S CB -0.151 63.071 63.200 0.037 0.000 0.808 552 S HN 0.582 nan 8.310 nan 0.000 0.478 553 E N -0.088 120.157 120.200 0.076 0.000 2.112 553 E HA -0.142 4.209 4.350 0.002 0.000 0.190 553 E C 1.872 178.534 176.600 0.104 0.000 0.979 553 E CA 0.714 57.157 56.400 0.072 0.000 0.814 553 E CB -0.302 29.439 29.700 0.069 0.000 0.762 553 E HN 0.683 nan 8.360 nan 0.000 0.460 554 Y N 0.757 121.060 120.300 0.005 0.000 2.483 554 Y HA -0.129 4.422 4.550 0.002 0.000 0.291 554 Y C 1.687 177.590 175.900 0.005 0.000 1.143 554 Y CA 0.783 58.886 58.100 0.005 0.000 1.289 554 Y CB -0.010 38.454 38.460 0.006 0.000 0.983 554 Y HN -0.087 nan 8.280 nan 0.000 0.556 555 V N 0.296 120.171 119.914 -0.066 0.000 2.379 555 V HA -0.254 3.867 4.120 0.002 0.000 0.243 555 V C 1.885 177.909 176.094 -0.117 0.000 1.035 555 V CA 2.067 64.282 62.300 -0.143 0.000 1.035 555 V CB -0.615 31.182 31.823 -0.044 0.000 0.673 555 V HN 0.416 nan 8.190 nan 0.000 0.457 556 N N 0.002 118.670 118.700 -0.052 0.000 2.149 556 N HA -0.253 4.488 4.740 0.002 0.000 0.188 556 N C 1.813 177.292 175.510 -0.052 0.000 1.019 556 N CA 1.319 54.346 53.050 -0.038 0.000 0.857 556 N CB -0.062 38.419 38.487 -0.010 0.000 0.997 556 N HN 0.516 nan 8.380 nan 0.000 0.426 557 E N 1.241 121.406 120.200 -0.058 0.000 2.026 557 E HA -0.197 4.154 4.350 0.002 0.000 0.206 557 E C 1.692 178.229 176.600 -0.105 0.000 1.028 557 E CA 1.352 57.718 56.400 -0.056 0.000 0.845 557 E CB -0.269 29.416 29.700 -0.026 0.000 0.772 557 E HN 0.136 nan 8.360 nan 0.000 0.462 558 L N 0.603 121.698 121.223 -0.214 0.000 2.017 558 L HA -0.136 4.205 4.340 0.002 0.000 0.208 558 L C 2.742 179.539 176.870 -0.123 0.000 1.073 558 L CA 2.319 57.038 54.840 -0.202 0.000 0.745 558 L CB -1.500 40.364 42.059 -0.325 0.000 0.894 558 L HN 0.468 nan 8.230 nan 0.000 0.432 559 T N -3.427 111.060 114.554 -0.112 0.000 2.822 559 T HA -0.310 4.041 4.350 0.002 0.000 0.270 559 T C 1.795 176.463 174.700 -0.052 0.000 1.064 559 T CA 1.518 63.574 62.100 -0.073 0.000 1.131 559 T CB -0.285 68.547 68.868 -0.060 0.000 0.858 559 T HN 0.246 nan 8.240 nan 0.000 0.483 560 Q N 1.848 121.617 119.800 -0.051 0.000 1.946 560 Q HA 0.057 4.398 4.340 0.002 0.000 0.199 560 Q C 2.381 178.363 176.000 -0.030 0.000 0.979 560 Q CA 1.815 57.599 55.803 -0.032 0.000 0.834 560 Q CB -0.600 28.122 28.738 -0.025 0.000 0.899 560 Q HN 0.566 nan 8.270 nan 0.000 0.431 561 K N -0.639 119.740 120.400 -0.035 0.000 2.144 561 K HA -0.209 4.112 4.320 0.002 0.000 0.209 561 K C 1.853 178.437 176.600 -0.028 0.000 1.047 561 K CA 1.571 57.841 56.287 -0.028 0.000 0.927 561 K CB -0.206 32.274 32.500 -0.033 0.000 0.716 561 K HN 0.197 nan 8.250 nan 0.000 0.454 562 L N 0.074 121.275 121.223 -0.037 0.000 2.156 562 L HA -0.071 4.270 4.340 0.002 0.000 0.208 562 L C 2.382 179.241 176.870 -0.020 0.000 1.095 562 L CA 1.358 56.179 54.840 -0.032 0.000 0.770 562 L CB -0.628 41.406 42.059 -0.041 0.000 0.914 562 L HN 0.099 nan 8.230 nan 0.000 0.439 563 S N -0.523 115.165 115.700 -0.019 0.000 2.402 563 S HA -0.119 4.352 4.470 0.002 0.000 0.229 563 S C 1.802 176.398 174.600 -0.005 0.000 1.021 563 S CA 1.136 59.329 58.200 -0.010 0.000 0.974 563 S CB -0.198 62.995 63.200 -0.011 0.000 0.800 563 S HN 0.519 nan 8.310 nan 0.000 0.484 564 N N 1.900 120.595 118.700 -0.008 0.000 2.270 564 N HA 0.064 4.805 4.740 0.002 0.000 0.181 564 N C 1.756 177.264 175.510 -0.003 0.000 1.016 564 N CA 1.064 54.112 53.050 -0.004 0.000 0.870 564 N CB -0.683 37.801 38.487 -0.005 0.000 0.979 564 N HN 0.471 nan 8.380 nan 0.000 0.431 565 A N 0.619 123.435 122.820 -0.006 0.000 2.178 565 A HA 0.195 4.516 4.320 0.002 0.000 0.218 565 A C 1.505 179.090 177.584 0.002 0.000 1.157 565 A CA 1.228 53.262 52.037 -0.005 0.000 0.689 565 A CB -0.661 18.333 19.000 -0.011 0.000 0.787 565 A HN 0.383 nan 8.150 nan 0.000 0.465 566 G N -1.376 107.426 108.800 0.004 0.000 2.171 566 G HA2 -0.189 3.772 3.960 0.002 0.000 0.238 566 G HA3 -0.189 3.772 3.960 0.002 0.000 0.238 566 G C -0.104 174.805 174.900 0.016 0.000 1.039 566 G CA 0.185 45.291 45.100 0.011 0.000 0.759 566 G HN 0.477 nan 8.290 nan 0.000 0.501 567 I N 0.386 120.962 120.570 0.010 0.000 2.378 567 I HA 0.332 4.503 4.170 0.002 0.000 0.291 567 I C 1.048 177.172 176.117 0.011 0.000 0.992 567 I CA -0.975 60.334 61.300 0.016 0.000 1.154 567 I CB 1.241 39.246 38.000 0.009 0.000 1.315 567 I HN 0.009 nan 8.210 nan 0.000 0.448 568 R N 5.139 125.649 120.500 0.017 0.000 2.540 568 R HA 0.178 4.519 4.340 0.002 0.000 0.317 568 R C -0.501 175.798 176.300 -0.001 0.000 1.233 568 R CA 0.025 56.129 56.100 0.007 0.000 1.003 568 R CB 0.119 30.422 30.300 0.005 0.000 1.034 568 R HN 0.380 nan 8.270 nan 0.000 0.483 569 V N 2.504 122.411 119.914 -0.010 0.000 2.960 569 V HA 0.561 4.682 4.120 0.002 0.000 0.315 569 V C -0.895 175.177 176.094 -0.036 0.000 1.087 569 V CA -0.727 61.558 62.300 -0.025 0.000 0.982 569 V CB 2.261 34.067 31.823 -0.027 0.000 1.039 569 V HN 0.595 nan 8.190 nan 0.000 0.437 570 K N 2.754 123.120 120.400 -0.057 0.000 2.536 570 K HA 0.764 5.085 4.320 0.002 0.000 0.269 570 K C -1.380 175.181 176.600 -0.066 0.000 0.965 570 K CA -0.576 55.678 56.287 -0.056 0.000 0.860 570 K CB 2.354 34.818 32.500 -0.060 0.000 1.423 570 K HN 0.869 nan 8.250 nan 0.000 0.438 571 A N 1.216 124.010 122.820 -0.043 0.000 2.303 571 A HA 0.306 4.627 4.320 0.002 0.000 0.320 571 A C -0.934 176.646 177.584 -0.007 0.000 1.192 571 A CA -0.389 51.628 52.037 -0.032 0.000 0.821 571 A CB 0.683 19.666 19.000 -0.029 0.000 1.188 571 A HN 0.610 nan 8.150 nan 0.000 0.492 572 D N 3.394 123.804 120.400 0.018 0.000 2.505 572 D HA 0.294 4.935 4.640 0.002 0.000 0.242 572 D C 0.469 176.786 176.300 0.028 0.000 1.136 572 D CA -0.132 53.903 54.000 0.058 0.000 0.954 572 D CB 0.324 41.239 40.800 0.191 0.000 1.002 572 D HN 0.483 nan 8.370 nan 0.000 0.512 573 L N 1.880 123.109 121.223 0.010 0.000 2.558 573 L HA 0.179 4.520 4.340 0.002 0.000 0.225 573 L C 1.388 178.256 176.870 -0.003 0.000 1.128 573 L CA -0.110 54.734 54.840 0.007 0.000 0.868 573 L CB -0.062 42.000 42.059 0.006 0.000 1.006 573 L HN 0.093 nan 8.230 nan 0.000 0.454 574 R N 1.117 121.606 120.500 -0.018 0.000 2.595 574 R HA -0.208 4.133 4.340 0.002 0.000 0.269 574 R C 0.492 176.772 176.300 -0.034 0.000 0.977 574 R CA 0.246 56.322 56.100 -0.041 0.000 1.093 574 R CB -0.098 30.149 30.300 -0.088 0.000 0.904 574 R HN 0.042 nan 8.270 nan 0.000 0.425 575 N N 1.685 120.368 118.700 -0.029 0.000 2.739 575 N HA 0.011 4.752 4.740 0.002 0.000 0.266 575 N C -1.245 174.258 175.510 -0.012 0.000 1.168 575 N CA 0.234 53.278 53.050 -0.010 0.000 1.055 575 N CB 0.350 38.837 38.487 -0.001 0.000 1.393 575 N HN 0.382 nan 8.380 nan 0.000 0.514 576 E N 0.741 120.933 120.200 -0.012 0.000 2.413 576 E HA 0.342 4.693 4.350 0.002 0.000 0.277 576 E C -1.186 175.446 176.600 0.053 0.000 0.958 576 E CA -0.765 55.641 56.400 0.010 0.000 0.779 576 E CB 1.075 30.705 29.700 -0.116 0.000 1.278 576 E HN 0.184 nan 8.360 nan 0.000 0.456 577 K N 2.392 122.862 120.400 0.118 0.000 2.412 577 K HA 0.143 4.464 4.320 0.002 0.000 0.281 577 K C 1.222 177.892 176.600 0.117 0.000 1.027 577 K CA 0.151 56.504 56.287 0.111 0.000 0.989 577 K CB 0.433 33.006 32.500 0.121 0.000 0.935 577 K HN 0.569 nan 8.250 nan 0.000 0.475 578 I N 3.156 123.777 120.570 0.084 0.000 2.248 578 I HA -0.268 3.903 4.170 0.002 0.000 0.248 578 I C 1.783 177.963 176.117 0.105 0.000 1.107 578 I CA 1.999 63.349 61.300 0.082 0.000 1.373 578 I CB -0.190 37.852 38.000 0.069 0.000 1.055 578 I HN 0.908 nan 8.210 nan 0.000 0.418 579 G N 0.606 109.468 108.800 0.104 0.000 2.469 579 G HA2 -0.357 3.604 3.960 0.002 0.000 0.219 579 G HA3 -0.357 3.604 3.960 0.002 0.000 0.219 579 G C 1.507 176.502 174.900 0.158 0.000 1.150 579 G CA 0.885 46.045 45.100 0.100 0.000 0.763 579 G HN 0.455 nan 8.290 nan 0.000 0.561 580 F N 1.906 121.849 119.950 -0.012 0.000 2.075 580 F HA 0.037 4.565 4.527 0.002 0.000 0.297 580 F C 2.583 178.342 175.800 -0.069 0.000 1.113 580 F CA 1.387 59.365 58.000 -0.035 0.000 1.218 580 F CB -0.679 38.300 39.000 -0.035 0.000 0.984 580 F HN 0.105 nan 8.300 nan 0.000 0.472 581 K N 0.118 120.600 120.400 0.136 0.000 2.001 581 K HA -0.218 4.103 4.320 0.002 0.000 0.214 581 K C 1.976 178.577 176.600 0.001 0.000 1.050 581 K CA 2.064 58.300 56.287 -0.086 0.000 0.934 581 K CB -0.493 32.003 32.500 -0.006 0.000 0.718 581 K HN 0.219 nan 8.250 nan 0.000 0.443 582 I N 1.323 121.959 120.570 0.109 0.000 2.194 582 I HA -0.291 3.880 4.170 0.002 0.000 0.246 582 I C 2.422 178.605 176.117 0.109 0.000 1.093 582 I CA 1.453 62.828 61.300 0.125 0.000 1.355 582 I CB -1.255 36.809 38.000 0.107 0.000 1.046 582 I HN 0.280 nan 8.210 nan 0.000 0.413 583 R N 1.212 121.784 120.500 0.120 0.000 2.126 583 R HA -0.224 4.117 4.340 0.002 0.000 0.224 583 R C 2.229 178.585 176.300 0.095 0.000 1.128 583 R CA 2.091 58.255 56.100 0.106 0.000 0.895 583 R CB -0.612 29.750 30.300 0.104 0.000 0.817 583 R HN 0.351 nan 8.270 nan 0.000 0.435 584 E N -0.564 119.715 120.200 0.131 0.000 2.149 584 E HA -0.290 4.061 4.350 0.002 0.000 0.215 584 E C 1.913 178.496 176.600 -0.028 0.000 1.055 584 E CA 2.311 58.730 56.400 0.031 0.000 0.870 584 E CB -0.219 29.415 29.700 -0.111 0.000 0.764 584 E HN 0.581 nan 8.360 nan 0.000 0.463 585 H N -1.685 117.416 119.070 0.052 0.000 2.462 585 H HA -0.018 4.539 4.556 0.002 0.000 0.292 585 H C 2.152 177.478 175.328 -0.004 0.000 1.049 585 H CA 1.212 57.269 56.048 0.014 0.000 1.334 585 H CB 0.172 29.940 29.762 0.010 0.000 1.404 585 H HN 0.134 nan 8.280 nan 0.000 0.544 586 T N 1.448 116.074 114.554 0.121 0.000 2.737 586 T HA -0.091 4.260 4.350 0.002 0.000 0.265 586 T C 1.902 176.614 174.700 0.020 0.000 1.038 586 T CA 1.191 63.330 62.100 0.065 0.000 1.144 586 T CB -0.190 68.725 68.868 0.079 0.000 0.866 586 T HN 0.362 nan 8.240 nan 0.000 0.434 587 L N -0.559 120.687 121.223 0.038 0.000 2.610 587 L HA 0.365 4.706 4.340 0.002 0.000 0.232 587 L C 2.249 179.111 176.870 -0.013 0.000 1.149 587 L CA 0.706 55.558 54.840 0.021 0.000 0.872 587 L CB -0.412 41.671 42.059 0.040 0.000 0.992 587 L HN -0.046 nan 8.230 nan 0.000 0.447 588 R N 0.492 120.990 120.500 -0.003 0.000 2.223 588 R HA 0.097 4.438 4.340 0.002 0.000 0.198 588 R C 0.506 176.756 176.300 -0.083 0.000 0.984 588 R CA 0.202 56.305 56.100 0.005 0.000 1.018 588 R CB 0.263 30.620 30.300 0.096 0.000 0.945 588 R HN 0.224 nan 8.270 nan 0.000 0.479 589 R N -1.733 118.664 120.500 -0.171 0.000 3.763 589 R HA -0.101 4.240 4.340 0.002 0.000 0.449 589 R C -0.736 175.426 176.300 -0.230 0.000 1.030 589 R CA 0.774 56.653 56.100 -0.369 0.000 1.126 589 R CB -3.295 26.669 30.300 -0.560 0.000 1.786 589 R HN 0.135 nan 8.270 nan 0.000 0.522 590 V N 2.547 122.395 119.914 -0.110 0.000 2.506 590 V HA -0.050 4.071 4.120 0.002 0.000 0.296 590 V C -0.671 175.341 176.094 -0.137 0.000 1.004 590 V CA -0.186 62.059 62.300 -0.093 0.000 1.150 590 V CB 0.459 32.238 31.823 -0.073 0.000 0.911 590 V HN 0.011 nan 8.190 nan 0.000 0.476 591 P HA -0.128 nan 4.420 nan 0.000 0.217 591 P C -0.371 176.510 177.300 -0.699 0.000 1.148 591 P CA 1.635 64.490 63.100 -0.409 0.000 0.834 591 P CB 0.056 31.561 31.700 -0.325 0.000 0.783 592 Y N -2.705 117.595 120.300 0.001 0.000 2.504 592 Y HA 0.507 5.058 4.550 0.002 0.000 0.344 592 Y C 0.010 175.904 175.900 -0.011 0.000 1.023 592 Y CA -0.905 57.198 58.100 0.005 0.000 1.020 592 Y CB 1.375 39.838 38.460 0.005 0.000 1.282 592 Y HN -0.325 nan 8.280 nan 0.000 0.454 593 M N 4.420 124.135 119.600 0.192 0.000 2.326 593 M HA 0.583 5.064 4.480 0.002 0.000 0.306 593 M C -1.566 174.793 176.300 0.099 0.000 1.054 593 M CA -0.509 54.855 55.300 0.107 0.000 0.922 593 M CB 2.237 34.900 32.600 0.106 0.000 1.632 593 M HN 0.404 nan 8.290 nan 0.000 0.436 594 L N 3.432 124.689 121.223 0.057 0.000 2.319 594 L HA 0.603 4.944 4.340 0.002 0.000 0.281 594 L C -0.780 176.114 176.870 0.041 0.000 1.005 594 L CA -0.922 53.941 54.840 0.038 0.000 0.828 594 L CB 1.794 43.853 42.059 -0.000 0.000 1.227 594 L HN 0.409 nan 8.230 nan 0.000 0.415 595 V N 2.250 122.197 119.914 0.056 0.000 2.432 595 V HA 0.249 4.370 4.120 0.002 0.000 0.275 595 V C -0.274 175.866 176.094 0.076 0.000 1.043 595 V CA -0.273 62.066 62.300 0.065 0.000 0.925 595 V CB 1.459 33.324 31.823 0.069 0.000 0.985 595 V HN 0.827 nan 8.190 nan 0.000 0.466 596 C N 5.153 124.505 119.300 0.087 0.000 2.335 596 C HA 0.764 5.225 4.460 0.002 0.000 0.318 596 C C 0.880 175.953 174.990 0.139 0.000 1.150 596 C CA -0.729 58.379 59.018 0.150 0.000 1.466 596 C CB -0.053 27.781 27.740 0.157 0.000 2.024 596 C HN 1.052 nan 8.230 nan 0.000 0.429 597 G N 1.728 110.597 108.800 0.115 0.000 2.667 597 G HA2 0.355 4.316 3.960 0.002 0.000 0.310 597 G HA3 0.355 4.316 3.960 0.002 0.000 0.310 597 G C 0.459 175.391 174.900 0.055 0.000 1.259 597 G CA -0.191 44.955 45.100 0.076 0.000 1.019 597 G HN 0.589 nan 8.290 nan 0.000 0.496 598 D N -0.379 120.037 120.400 0.027 0.000 2.116 598 D HA -0.169 4.472 4.640 0.002 0.000 0.193 598 D C 2.072 178.356 176.300 -0.026 0.000 0.998 598 D CA 1.219 55.215 54.000 -0.007 0.000 0.836 598 D CB 0.078 40.876 40.800 -0.004 0.000 0.951 598 D HN 0.479 nan 8.370 nan 0.000 0.449 599 K N 0.679 121.077 120.400 -0.004 0.000 2.015 599 K HA -0.245 4.076 4.320 0.002 0.000 0.216 599 K C 1.918 178.507 176.600 -0.018 0.000 1.052 599 K CA 1.716 57.999 56.287 -0.007 0.000 0.937 599 K CB 0.050 32.558 32.500 0.013 0.000 0.719 599 K HN -0.059 nan 8.250 nan 0.000 0.446 600 E N 0.063 120.272 120.200 0.015 0.000 2.204 600 E HA -0.109 4.242 4.350 0.002 0.000 0.194 600 E C 1.815 178.346 176.600 -0.115 0.000 0.989 600 E CA 0.767 57.193 56.400 0.042 0.000 0.824 600 E CB 0.014 29.817 29.700 0.171 0.000 0.756 600 E HN 0.132 nan 8.360 nan 0.000 0.477 601 V N 1.930 121.674 119.914 -0.285 0.000 2.343 601 V HA -0.184 3.937 4.120 0.002 0.000 0.247 601 V C 1.193 176.978 176.094 -0.515 0.000 1.051 601 V CA 1.668 63.505 62.300 -0.771 0.000 1.036 601 V CB -0.549 31.002 31.823 -0.453 0.000 0.654 601 V HN 0.349 nan 8.190 nan 0.000 0.451 602 E N -0.156 119.895 120.200 -0.248 0.000 2.364 602 E HA 0.304 4.655 4.350 0.002 0.000 0.270 602 E C 0.341 176.880 176.600 -0.102 0.000 1.398 602 E CA 0.182 56.489 56.400 -0.154 0.000 1.721 602 E CB 0.715 30.357 29.700 -0.097 0.000 1.525 602 E HN 0.520 nan 8.360 nan 0.000 0.446 603 S N -1.018 114.617 115.700 -0.108 0.000 2.364 603 S HA 0.259 4.730 4.470 0.002 0.000 0.274 603 S C 1.339 175.940 174.600 0.001 0.000 1.016 603 S CA -0.084 58.094 58.200 -0.036 0.000 1.332 603 S CB 0.863 64.057 63.200 -0.011 0.000 1.056 603 S HN 0.483 nan 8.310 nan 0.000 0.525 604 G N 2.343 111.146 108.800 0.004 0.000 2.189 604 G HA2 -0.290 3.671 3.960 0.002 0.000 0.267 604 G HA3 -0.290 3.671 3.960 0.002 0.000 0.267 604 G C 0.012 175.023 174.900 0.185 0.000 0.975 604 G CA 0.775 45.959 45.100 0.141 0.000 0.644 604 G HN 0.358 nan 8.290 nan 0.000 0.537 605 K N -0.145 120.337 120.400 0.138 0.000 2.090 605 K HA 0.698 5.019 4.320 0.002 0.000 0.250 605 K C 0.222 176.915 176.600 0.155 0.000 1.004 605 K CA -0.451 55.902 56.287 0.110 0.000 0.919 605 K CB 1.964 34.502 32.500 0.064 0.000 1.045 605 K HN 0.386 nan 8.250 nan 0.000 0.471 606 V N 0.134 120.103 119.914 0.091 0.000 2.577 606 V HA 0.360 4.481 4.120 0.002 0.000 0.303 606 V C -0.254 175.873 176.094 0.054 0.000 1.042 606 V CA -1.501 60.843 62.300 0.074 0.000 0.872 606 V CB 1.530 33.364 31.823 0.018 0.000 0.998 606 V HN 0.783 nan 8.190 nan 0.000 0.423 607 A N 4.506 127.365 122.820 0.064 0.000 2.473 607 A HA 0.549 4.870 4.320 0.002 0.000 0.282 607 A C 0.007 177.624 177.584 0.054 0.000 1.163 607 A CA 0.030 52.101 52.037 0.057 0.000 0.827 607 A CB -0.242 18.796 19.000 0.062 0.000 1.098 607 A HN 0.794 nan 8.150 nan 0.000 0.515 608 V N 3.488 123.431 119.914 0.048 0.000 2.644 608 V HA 0.734 4.855 4.120 0.002 0.000 0.295 608 V C 0.290 176.440 176.094 0.094 0.000 1.053 608 V CA -0.300 62.036 62.300 0.059 0.000 0.987 608 V CB 1.403 33.240 31.823 0.023 0.000 1.006 608 V HN 1.121 nan 8.190 nan 0.000 0.472 609 R N 1.189 121.775 120.500 0.144 0.000 2.603 609 R HA 0.379 4.720 4.340 0.002 0.000 0.280 609 R C -0.658 175.757 176.300 0.192 0.000 1.185 609 R CA -0.170 56.018 56.100 0.147 0.000 1.039 609 R CB 0.624 30.987 30.300 0.106 0.000 1.247 609 R HN 0.650 nan 8.270 nan 0.000 0.413 610 T N 1.385 116.050 114.554 0.185 0.000 2.795 610 T HA 0.080 4.431 4.350 0.002 0.000 0.314 610 T C 1.241 175.961 174.700 0.033 0.000 1.069 610 T CA 0.363 62.514 62.100 0.086 0.000 1.071 610 T CB 0.517 69.425 68.868 0.067 0.000 0.988 610 T HN 0.784 nan 8.240 nan 0.000 0.543 611 R N 2.093 122.569 120.500 -0.040 0.000 2.115 611 R HA 0.023 4.364 4.340 0.002 0.000 0.230 611 R C 1.983 178.337 176.300 0.090 0.000 1.111 611 R CA 0.593 56.703 56.100 0.017 0.000 0.976 611 R CB -0.190 30.089 30.300 -0.034 0.000 0.870 611 R HN 0.442 nan 8.270 nan 0.000 0.445 612 R N 0.437 120.993 120.500 0.093 0.000 2.241 612 R HA -0.012 4.329 4.340 0.002 0.000 0.224 612 R C 1.431 177.774 176.300 0.073 0.000 1.101 612 R CA 1.229 57.389 56.100 0.099 0.000 0.995 612 R CB -0.270 30.070 30.300 0.066 0.000 0.870 612 R HN 0.717 nan 8.270 nan 0.000 0.463 613 G N 0.527 109.369 108.800 0.071 0.000 2.339 613 G HA2 -0.295 3.666 3.960 0.002 0.000 0.209 613 G HA3 -0.295 3.666 3.960 0.002 0.000 0.209 613 G C 0.190 175.129 174.900 0.065 0.000 1.015 613 G CA 0.008 45.148 45.100 0.065 0.000 0.635 613 G HN 0.312 nan 8.290 nan 0.000 0.499 614 K N 1.896 122.335 120.400 0.064 0.000 2.258 614 K HA 0.137 4.458 4.320 0.002 0.000 0.266 614 K C -0.072 176.575 176.600 0.078 0.000 1.204 614 K CA 0.493 56.820 56.287 0.066 0.000 1.206 614 K CB -0.292 32.248 32.500 0.068 0.000 0.854 614 K HN 0.357 nan 8.250 nan 0.000 0.453 615 D N 4.619 125.059 120.400 0.067 0.000 2.389 615 D HA -0.071 4.570 4.640 0.002 0.000 0.263 615 D C 0.698 177.038 176.300 0.067 0.000 1.255 615 D CA 0.110 54.150 54.000 0.068 0.000 0.914 615 D CB 0.509 41.342 40.800 0.055 0.000 1.116 615 D HN 0.529 nan 8.370 nan 0.000 0.502 616 L N 3.699 124.969 121.223 0.078 0.000 2.627 616 L HA 0.260 4.601 4.340 0.002 0.000 0.233 616 L C 1.295 178.194 176.870 0.048 0.000 1.144 616 L CA 0.112 54.992 54.840 0.068 0.000 0.892 616 L CB -1.098 41.010 42.059 0.081 0.000 1.039 616 L HN 0.748 nan 8.230 nan 0.000 0.442 617 G N 0.787 109.615 108.800 0.047 0.000 2.915 617 G HA2 -0.248 3.713 3.960 0.002 0.000 0.686 617 G HA3 -0.248 3.713 3.960 0.002 0.000 0.686 617 G C 0.182 175.103 174.900 0.035 0.000 1.414 617 G CA -0.109 45.014 45.100 0.039 0.000 1.053 617 G HN 0.441 nan 8.290 nan 0.000 0.598 618 S N 1.586 117.308 115.700 0.037 0.000 2.558 618 S HA 0.483 4.954 4.470 0.002 0.000 0.291 618 S C 0.547 175.164 174.600 0.028 0.000 1.306 618 S CA 1.124 59.346 58.200 0.037 0.000 1.056 618 S CB 0.627 63.853 63.200 0.042 0.000 0.836 618 S HN 2.053 nan 8.310 nan 0.000 0.504 619 M N -0.017 119.598 119.600 0.025 0.000 2.644 619 M HA 0.511 4.992 4.480 0.002 0.000 0.273 619 M C -1.049 175.261 176.300 0.017 0.000 1.253 619 M CA -0.969 54.340 55.300 0.015 0.000 0.852 619 M CB 1.308 33.909 32.600 0.002 0.000 1.708 619 M HN 0.523 nan 8.290 nan 0.000 0.471 620 D N 1.234 121.642 120.400 0.014 0.000 2.571 620 D HA 0.029 4.670 4.640 0.002 0.000 0.231 620 D C 0.791 177.095 176.300 0.007 0.000 1.133 620 D CA 0.315 54.325 54.000 0.016 0.000 0.862 620 D CB 1.452 42.258 40.800 0.010 0.000 1.179 620 D HN 0.500 nan 8.370 nan 0.000 0.474 621 V N 4.874 124.798 119.914 0.017 0.000 2.214 621 V HA -0.312 3.809 4.120 0.002 0.000 0.245 621 V C 2.221 178.306 176.094 -0.016 0.000 1.047 621 V CA 1.782 64.082 62.300 -0.001 0.000 0.998 621 V CB -0.557 31.272 31.823 0.011 0.000 0.633 621 V HN 0.636 nan 8.190 nan 0.000 0.446 622 N N 0.005 118.701 118.700 -0.007 0.000 2.091 622 N HA -0.281 4.460 4.740 0.002 0.000 0.193 622 N C 1.845 177.344 175.510 -0.019 0.000 1.021 622 N CA 1.981 55.024 53.050 -0.012 0.000 0.862 622 N CB -0.537 37.948 38.487 -0.003 0.000 1.018 622 N HN 0.685 nan 8.380 nan 0.000 0.429 623 E N 1.045 121.235 120.200 -0.017 0.000 2.065 623 E HA -0.207 4.144 4.350 0.002 0.000 0.201 623 E C 2.047 178.621 176.600 -0.044 0.000 1.016 623 E CA 2.223 58.609 56.400 -0.023 0.000 0.818 623 E CB 0.025 29.715 29.700 -0.016 0.000 0.749 623 E HN 0.278 nan 8.360 nan 0.000 0.453 624 V N -0.501 119.378 119.914 -0.058 0.000 2.343 624 V HA -0.241 3.880 4.120 0.002 0.000 0.247 624 V C 2.314 178.346 176.094 -0.103 0.000 1.051 624 V CA 1.754 63.991 62.300 -0.104 0.000 1.036 624 V CB -0.715 31.040 31.823 -0.114 0.000 0.654 624 V HN 0.257 nan 8.190 nan 0.000 0.451 625 I N 0.864 121.393 120.570 -0.068 0.000 2.045 625 I HA -0.267 3.904 4.170 0.002 0.000 0.233 625 I C 2.923 179.016 176.117 -0.040 0.000 1.048 625 I CA 2.561 63.830 61.300 -0.051 0.000 1.313 625 I CB -0.799 37.181 38.000 -0.033 0.000 1.043 625 I HN 0.343 nan 8.210 nan 0.000 0.393 626 E N 0.945 121.128 120.200 -0.029 0.000 2.164 626 E HA -0.313 4.038 4.350 0.002 0.000 0.206 626 E C 2.122 178.710 176.600 -0.021 0.000 1.032 626 E CA 1.695 58.084 56.400 -0.019 0.000 0.832 626 E CB -0.245 29.447 29.700 -0.015 0.000 0.742 626 E HN 0.482 nan 8.360 nan 0.000 0.460 627 K N 0.378 120.756 120.400 -0.037 0.000 2.062 627 K HA -0.062 4.259 4.320 0.002 0.000 0.205 627 K C 2.265 178.842 176.600 -0.039 0.000 1.051 627 K CA 0.827 57.090 56.287 -0.040 0.000 0.941 627 K CB -0.077 32.385 32.500 -0.063 0.000 0.719 627 K HN 0.102 nan 8.250 nan 0.000 0.440 628 L N 1.336 122.518 121.223 -0.069 0.000 2.017 628 L HA -0.232 4.109 4.340 0.002 0.000 0.208 628 L C 2.577 179.458 176.870 0.019 0.000 1.073 628 L CA 1.367 56.182 54.840 -0.042 0.000 0.745 628 L CB -0.543 41.474 42.059 -0.070 0.000 0.894 628 L HN 0.247 nan 8.230 nan 0.000 0.432 629 Q N -0.380 119.424 119.800 0.006 0.000 2.077 629 Q HA -0.318 4.023 4.340 0.002 0.000 0.206 629 Q C 2.154 178.167 176.000 0.021 0.000 0.989 629 Q CA 1.861 57.674 55.803 0.017 0.000 0.853 629 Q CB -0.353 28.388 28.738 0.005 0.000 0.907 629 Q HN 0.387 nan 8.270 nan 0.000 0.418 630 Q N 1.523 121.332 119.800 0.014 0.000 2.045 630 Q HA -0.233 4.108 4.340 0.002 0.000 0.206 630 Q C 1.726 177.745 176.000 0.031 0.000 0.991 630 Q CA 2.030 57.843 55.803 0.016 0.000 0.851 630 Q CB -0.285 28.461 28.738 0.013 0.000 0.911 630 Q HN 0.437 nan 8.270 nan 0.000 0.418 631 E N -0.769 119.463 120.200 0.054 0.000 2.110 631 E HA -0.140 4.211 4.350 0.002 0.000 0.193 631 E C 1.958 178.621 176.600 0.104 0.000 0.988 631 E CA 1.259 57.714 56.400 0.092 0.000 0.804 631 E CB -0.101 29.684 29.700 0.143 0.000 0.745 631 E HN 0.540 nan 8.360 nan 0.000 0.458 632 I N -0.117 120.515 120.570 0.102 0.000 2.235 632 I HA -0.186 3.985 4.170 0.002 0.000 0.241 632 I C 2.636 178.776 176.117 0.037 0.000 1.085 632 I CA 0.604 61.980 61.300 0.127 0.000 1.378 632 I CB -0.318 37.756 38.000 0.123 0.000 1.076 632 I HN -0.014 nan 8.210 nan 0.000 0.415 633 R N 0.983 121.492 120.500 0.014 0.000 2.117 633 R HA -0.169 4.172 4.340 0.002 0.000 0.243 633 R C 2.221 178.478 176.300 -0.072 0.000 1.143 633 R CA 1.999 58.085 56.100 -0.023 0.000 0.968 633 R CB -0.258 30.036 30.300 -0.009 0.000 0.863 633 R HN 0.467 nan 8.270 nan 0.000 0.444 634 S N -0.352 115.310 115.700 -0.063 0.000 2.575 634 S HA 0.114 4.585 4.470 0.002 0.000 0.215 634 S C 0.350 174.838 174.600 -0.187 0.000 0.966 634 S CA -0.367 57.780 58.200 -0.089 0.000 0.911 634 S CB 0.151 63.334 63.200 -0.030 0.000 0.780 634 S HN 0.231 nan 8.310 nan 0.000 0.514 635 R N 1.072 121.387 120.500 -0.309 0.000 3.387 635 R HA -0.137 4.204 4.340 0.002 0.000 0.254 635 R C -0.138 176.041 176.300 -0.201 0.000 1.006 635 R CA 0.724 56.384 56.100 -0.733 0.000 0.677 635 R CB -2.535 26.750 30.300 -1.691 0.000 1.063 635 R HN 0.502 nan 8.270 nan 0.000 0.453 636 S N -0.112 115.602 115.700 0.023 0.000 2.564 636 S HA 0.254 4.725 4.470 0.002 0.000 0.278 636 S C 1.463 176.175 174.600 0.187 0.000 1.333 636 S CA -0.677 57.579 58.200 0.093 0.000 1.048 636 S CB 0.748 63.998 63.200 0.084 0.000 0.900 636 S HN 0.304 nan 8.310 nan 0.000 0.505 637 L N 3.737 125.064 121.223 0.174 0.000 2.131 637 L HA 0.170 4.511 4.340 0.002 0.000 0.206 637 L C 1.309 178.278 176.870 0.166 0.000 1.087 637 L CA 0.799 55.763 54.840 0.207 0.000 0.767 637 L CB -0.666 41.529 42.059 0.226 0.000 0.917 637 L HN 0.583 nan 8.230 nan 0.000 0.441 638 K N 1.541 122.020 120.400 0.131 0.000 2.218 638 K HA 0.238 4.559 4.320 0.002 0.000 0.276 638 K C -0.469 176.209 176.600 0.130 0.000 1.022 638 K CA -0.209 56.146 56.287 0.112 0.000 0.946 638 K CB 1.118 33.671 32.500 0.089 0.000 1.000 638 K HN 0.213 nan 8.250 nan 0.000 0.468 639 Q N 1.131 121.009 119.800 0.130 0.000 2.308 639 Q HA 0.253 4.594 4.340 0.002 0.000 0.207 639 Q C -0.272 175.864 176.000 0.225 0.000 1.035 639 Q CA -1.082 54.844 55.803 0.206 0.000 1.008 639 Q CB 0.394 29.197 28.738 0.107 0.000 1.168 639 Q HN 0.380 nan 8.270 nan 0.000 0.565 640 L N 1.820 123.238 121.223 0.326 0.000 2.540 640 L HA -0.078 4.263 4.340 0.002 0.000 0.276 640 L C 0.469 177.429 176.870 0.150 0.000 1.212 640 L CA 1.108 56.058 54.840 0.184 0.000 0.893 640 L CB -0.390 41.730 42.059 0.102 0.000 1.138 640 L HN 0.721 nan 8.230 nan 0.000 0.491 641 E N -0.557 119.701 120.200 0.097 0.000 3.413 641 E HA -0.237 4.114 4.350 0.002 0.000 0.300 641 E C -0.216 176.428 176.600 0.073 0.000 0.891 641 E CA 1.469 57.915 56.400 0.077 0.000 1.050 641 E CB -0.733 29.013 29.700 0.076 0.000 1.534 641 E HN 0.804 nan 8.360 nan 0.000 0.436 642 E N 0.000 120.247 120.200 0.078 0.000 2.725 642 E HA 0.000 4.351 4.350 0.002 0.000 0.291 642 E CA 0.000 56.438 56.400 0.064 0.000 0.976 642 E CB 0.000 29.741 29.700 0.068 0.000 0.812 642 E HN 0.000 nan 8.360 nan 0.000 0.440