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_B 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 0.000 176.347 176.300 0.078 0.000 0.893 242 R CA 0.000 56.133 56.100 0.055 0.000 0.921 242 R CB 0.000 30.330 30.300 0.050 0.000 0.687 243 D N 1.098 121.534 120.400 0.060 0.000 2.383 243 D HA 0.035 4.674 4.640 -0.003 0.000 0.252 243 D C 1.616 177.934 176.300 0.029 0.000 1.166 243 D CA 0.194 54.225 54.000 0.051 0.000 0.879 243 D CB 0.676 41.469 40.800 -0.012 0.000 1.164 243 D HN 0.489 nan 8.370 nan 0.000 0.462 244 H N 4.697 123.817 119.070 0.083 0.000 2.289 244 H HA -0.179 4.375 4.556 -0.003 0.000 0.296 244 H C 1.471 176.864 175.328 0.108 0.000 1.091 244 H CA 1.341 57.453 56.048 0.108 0.000 1.274 244 H CB -0.255 29.570 29.762 0.105 0.000 1.364 244 H HN 0.469 nan 8.280 nan 0.000 0.490 245 R N 0.943 121.042 120.500 -0.669 0.000 2.174 245 R HA -0.170 4.168 4.340 -0.003 0.000 0.253 245 R C 2.616 178.818 176.300 -0.163 0.000 1.165 245 R CA 2.041 57.937 56.100 -0.340 0.000 0.984 245 R CB -0.150 29.900 30.300 -0.417 0.000 0.873 245 R HN 0.475 nan 8.270 nan 0.000 0.456 246 K N 0.940 121.272 120.400 -0.113 0.000 2.029 246 K HA -0.030 4.288 4.320 -0.003 0.000 0.205 246 K C 2.025 178.611 176.600 -0.023 0.000 1.042 246 K CA 0.886 57.135 56.287 -0.063 0.000 0.949 246 K CB 0.008 32.488 32.500 -0.033 0.000 0.740 246 K HN 0.027 nan 8.250 nan 0.000 0.442 247 I N 1.277 121.867 120.570 0.034 0.000 2.300 247 I HA -0.245 3.923 4.170 -0.003 0.000 0.252 247 I C 2.381 178.558 176.117 0.099 0.000 1.119 247 I CA 1.414 62.762 61.300 0.080 0.000 1.384 247 I CB -0.855 37.221 38.000 0.128 0.000 1.062 247 I HN 0.416 nan 8.210 nan 0.000 0.426 248 G N 1.394 110.253 108.800 0.099 0.000 2.484 248 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.215 248 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.215 248 G C 1.695 176.509 174.900 -0.143 0.000 1.219 248 G CA 0.419 45.558 45.100 0.065 0.000 0.791 248 G HN 0.166 nan 8.290 nan 0.000 0.550 249 K N 0.363 120.622 120.400 -0.236 0.000 2.152 249 K HA -0.073 4.245 4.320 -0.003 0.000 0.206 249 K C 2.639 179.169 176.600 -0.117 0.000 1.048 249 K CA 0.887 57.036 56.287 -0.231 0.000 0.933 249 K CB -0.352 32.032 32.500 -0.192 0.000 0.721 249 K HN 0.308 nan 8.250 nan 0.000 0.447 250 Q N 0.412 120.178 119.800 -0.056 0.000 1.993 250 Q HA -0.054 4.284 4.340 -0.003 0.000 0.202 250 Q C 1.986 177.993 176.000 0.012 0.000 0.984 250 Q CA 1.239 57.036 55.803 -0.011 0.000 0.837 250 Q CB -0.194 28.553 28.738 0.016 0.000 0.902 250 Q HN 0.342 nan 8.270 nan 0.000 0.423 251 L N 1.135 122.385 121.223 0.046 0.000 2.653 251 L HA 0.074 4.412 4.340 -0.003 0.000 0.232 251 L C 0.033 176.950 176.870 0.078 0.000 1.169 251 L CA -0.123 54.764 54.840 0.079 0.000 0.951 251 L CB -0.239 41.906 42.059 0.144 0.000 1.181 251 L HN 0.219 nan 8.230 nan 0.000 0.460 252 D N 0.243 120.654 120.400 0.018 0.000 2.811 252 D HA -0.231 4.407 4.640 -0.003 0.000 0.231 252 D C 1.083 177.426 176.300 0.070 0.000 1.157 252 D CA 0.627 54.622 54.000 -0.009 0.000 0.716 252 D CB -0.746 40.097 40.800 0.072 0.000 1.077 252 D HN 0.336 nan 8.370 nan 0.000 0.428 253 L N -1.187 120.111 121.223 0.125 0.000 2.362 253 L HA 0.000 4.339 4.340 -0.003 0.000 0.219 253 L C 1.147 178.301 176.870 0.473 0.000 1.134 253 L CA 1.380 56.424 54.840 0.341 0.000 0.807 253 L CB -0.733 41.586 42.059 0.434 0.000 0.927 253 L HN 0.507 nan 8.230 nan 0.000 0.447 254 Y N -3.107 117.129 120.300 -0.106 0.000 3.097 254 Y HA 0.412 4.961 4.550 -0.003 0.000 0.410 254 Y C -0.880 174.825 175.900 -0.326 0.000 1.266 254 Y CA -1.954 56.037 58.100 -0.182 0.000 1.136 254 Y CB 0.343 38.660 38.460 -0.238 0.000 2.262 254 Y HN 0.025 nan 8.280 nan 0.000 0.408 255 H N 1.201 120.151 119.070 -0.201 0.000 2.950 255 H HA 0.742 5.296 4.556 -0.003 0.000 0.307 255 H C -2.103 173.321 175.328 0.159 0.000 1.403 255 H CA -1.165 54.737 56.048 -0.243 0.000 1.145 255 H CB 1.553 31.201 29.762 -0.191 0.000 1.844 255 H HN 0.924 nan 8.280 nan 0.000 0.515 256 M N 1.686 121.196 119.600 -0.150 0.000 2.550 256 M HA 0.356 4.834 4.480 -0.003 0.000 0.292 256 M C -1.152 175.117 176.300 -0.052 0.000 1.221 256 M CA -0.669 54.582 55.300 -0.082 0.000 0.873 256 M CB 3.345 36.003 32.600 0.097 0.000 1.727 256 M HN 0.596 nan 8.290 nan 0.000 0.459 257 Q N 0.315 120.109 119.800 -0.011 0.000 2.458 257 Q HA 0.272 4.610 4.340 -0.003 0.000 0.282 257 Q C 0.141 176.193 176.000 0.086 0.000 1.106 257 Q CA -0.598 55.211 55.803 0.010 0.000 0.814 257 Q CB 2.303 30.988 28.738 -0.088 0.000 1.425 257 Q HN 0.775 nan 8.270 nan 0.000 0.437 258 E N 0.563 120.802 120.200 0.066 0.000 2.152 258 E HA -0.189 4.159 4.350 -0.003 0.000 0.192 258 E C 1.013 177.668 176.600 0.092 0.000 0.983 258 E CA 1.396 57.841 56.400 0.076 0.000 0.818 258 E CB 0.052 29.785 29.700 0.055 0.000 0.758 258 E HN 0.565 nan 8.360 nan 0.000 0.467 259 E N 1.214 121.471 120.200 0.094 0.000 2.472 259 E HA -0.033 4.315 4.350 -0.003 0.000 0.200 259 E C 0.148 176.825 176.600 0.128 0.000 1.046 259 E CA 0.869 57.329 56.400 0.100 0.000 0.871 259 E CB 0.132 29.887 29.700 0.091 0.000 0.806 259 E HN 0.332 nan 8.360 nan 0.000 0.533 260 A N 2.620 125.541 122.820 0.168 0.000 3.082 260 A HA 0.335 4.653 4.320 -0.003 0.000 0.328 260 A C -2.622 175.059 177.584 0.162 0.000 1.089 260 A CA -1.359 50.782 52.037 0.174 0.000 0.802 260 A CB 0.608 19.773 19.000 0.275 0.000 1.138 260 A HN -0.069 nan 8.150 nan 0.000 0.474 261 P HA 0.247 nan 4.420 nan 0.000 0.270 261 P C 0.923 178.309 177.300 0.143 0.000 1.242 261 P CA 1.531 64.711 63.100 0.134 0.000 0.768 261 P CB 0.879 32.658 31.700 0.133 0.000 0.820 262 G N 3.238 112.118 108.800 0.134 0.000 2.153 262 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.252 262 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.252 262 G C 0.063 175.037 174.900 0.123 0.000 0.994 262 G CA -0.228 44.954 45.100 0.138 0.000 0.698 262 G HN 0.469 nan 8.290 nan 0.000 0.521 263 M N 0.663 120.319 119.600 0.094 0.000 2.181 263 M HA 0.479 4.957 4.480 -0.003 0.000 0.323 263 M C 0.330 176.621 176.300 -0.016 0.000 1.004 263 M CA -0.959 54.362 55.300 0.035 0.000 0.941 263 M CB 1.567 34.161 32.600 -0.010 0.000 1.579 263 M HN -0.083 nan 8.290 nan 0.000 0.427 264 V N 3.303 123.171 119.914 -0.078 0.000 2.732 264 V HA 0.270 4.388 4.120 -0.003 0.000 0.297 264 V C -0.349 175.603 176.094 -0.237 0.000 1.060 264 V CA -0.109 62.068 62.300 -0.205 0.000 1.038 264 V CB 0.705 32.184 31.823 -0.573 0.000 1.003 264 V HN 0.611 nan 8.190 nan 0.000 0.481 265 F N 2.521 122.360 119.950 -0.186 0.000 2.334 265 F HA 0.389 4.914 4.527 -0.003 0.000 0.343 265 F C 0.060 175.982 175.800 0.203 0.000 1.136 265 F CA -0.759 57.217 58.000 -0.040 0.000 1.237 265 F CB 0.424 39.270 39.000 -0.258 0.000 1.525 265 F HN 0.487 nan 8.300 nan 0.000 0.528 266 W N 2.544 124.025 121.300 0.302 0.000 2.607 266 W HA 0.051 4.709 4.660 -0.003 0.000 0.336 266 W C 0.800 177.545 176.519 0.376 0.000 1.439 266 W CA 0.158 57.736 57.345 0.388 0.000 1.346 266 W CB -0.175 29.502 29.460 0.362 0.000 1.425 266 W HN 0.354 nan 8.180 nan 0.000 0.565 267 H N 1.776 121.180 119.070 0.557 0.000 2.597 267 H HA -0.028 4.526 4.556 -0.003 0.000 0.370 267 H C 1.648 177.206 175.328 0.383 0.000 1.281 267 H CA -0.083 56.194 56.048 0.382 0.000 1.422 267 H CB 0.579 30.527 29.762 0.311 0.000 1.524 267 H HN 0.393 nan 8.280 nan 0.000 0.607 268 N N 1.074 119.975 118.700 0.335 0.000 2.037 268 N HA -0.216 4.522 4.740 -0.003 0.000 0.196 268 N C 0.616 176.313 175.510 0.312 0.000 1.034 268 N CA 2.240 55.456 53.050 0.276 0.000 0.861 268 N CB -0.067 38.520 38.487 0.166 0.000 1.039 268 N HN 0.609 nan 8.380 nan 0.000 0.427 269 D N -0.839 119.728 120.400 0.278 0.000 2.219 269 D HA -0.009 4.629 4.640 -0.003 0.000 0.205 269 D C 1.842 178.269 176.300 0.211 0.000 0.970 269 D CA 1.179 55.296 54.000 0.196 0.000 0.851 269 D CB -0.494 40.397 40.800 0.153 0.000 0.943 269 D HN 0.466 nan 8.370 nan 0.000 0.488 270 G N -0.051 108.996 108.800 0.412 0.000 2.394 270 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.214 270 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.214 270 G C 1.333 176.427 174.900 0.323 0.000 1.176 270 G CA 0.050 45.476 45.100 0.543 0.000 0.786 270 G HN 0.307 nan 8.290 nan 0.000 0.533 271 W N 1.774 123.187 121.300 0.187 0.000 2.304 271 W HA -0.226 4.432 4.660 -0.003 0.000 0.315 271 W C 2.436 178.897 176.519 -0.098 0.000 1.233 271 W CA 2.047 59.331 57.345 -0.101 0.000 1.261 271 W CB -0.478 28.956 29.460 -0.043 0.000 1.150 271 W HN 0.238 nan 8.180 nan 0.000 0.494 272 T N 1.642 116.189 114.554 -0.012 0.000 2.653 272 T HA -0.282 4.066 4.350 -0.003 0.000 0.268 272 T C 1.693 176.240 174.700 -0.254 0.000 1.035 272 T CA 2.332 64.358 62.100 -0.125 0.000 1.154 272 T CB -0.613 68.233 68.868 -0.037 0.000 0.862 272 T HN 0.178 nan 8.240 nan 0.000 0.441 273 I N 0.009 120.412 120.570 -0.278 0.000 2.179 273 I HA -0.126 4.042 4.170 -0.003 0.000 0.242 273 I C 2.129 178.021 176.117 -0.376 0.000 1.088 273 I CA 1.213 62.281 61.300 -0.386 0.000 1.357 273 I CB -0.403 37.323 38.000 -0.456 0.000 1.051 273 I HN 0.117 nan 8.210 nan 0.000 0.409 274 F N 1.851 121.388 119.950 -0.689 0.000 2.043 274 F HA -0.285 4.240 4.527 -0.003 0.000 0.297 274 F C 2.755 178.106 175.800 -0.748 0.000 1.121 274 F CA 1.879 59.354 58.000 -0.874 0.000 1.199 274 F CB -0.595 37.499 39.000 -1.510 0.000 0.968 274 F HN -0.130 nan 8.300 nan 0.000 0.478 275 R N 0.098 120.294 120.500 -0.507 0.000 2.094 275 R HA -0.259 4.080 4.340 -0.003 0.000 0.239 275 R C 2.262 178.493 176.300 -0.115 0.000 1.137 275 R CA 2.051 57.929 56.100 -0.370 0.000 0.943 275 R CB -0.672 29.312 30.300 -0.527 0.000 0.850 275 R HN 0.336 nan 8.270 nan 0.000 0.433 276 E N 0.489 120.615 120.200 -0.123 0.000 2.267 276 E HA -0.159 4.189 4.350 -0.003 0.000 0.197 276 E C 1.843 178.533 176.600 0.150 0.000 0.998 276 E CA 1.006 57.418 56.400 0.020 0.000 0.830 276 E CB -0.153 29.522 29.700 -0.042 0.000 0.751 276 E HN 0.409 nan 8.360 nan 0.000 0.491 277 L N -0.024 121.210 121.223 0.018 0.000 2.095 277 L HA -0.069 4.269 4.340 -0.003 0.000 0.204 277 L C 2.326 179.293 176.870 0.163 0.000 1.080 277 L CA 1.077 55.968 54.840 0.086 0.000 0.759 277 L CB -0.354 41.601 42.059 -0.173 0.000 0.914 277 L HN 0.181 nan 8.230 nan 0.000 0.439 278 E N 0.140 120.421 120.200 0.136 0.000 2.023 278 E HA -0.254 4.094 4.350 -0.003 0.000 0.196 278 E C 2.204 178.997 176.600 0.322 0.000 1.003 278 E CA 1.892 58.552 56.400 0.434 0.000 0.809 278 E CB -0.444 29.574 29.700 0.530 0.000 0.755 278 E HN 0.439 nan 8.360 nan 0.000 0.449 279 V N 0.260 120.290 119.914 0.192 0.000 2.370 279 V HA -0.294 3.825 4.120 -0.003 0.000 0.252 279 V C 2.123 178.291 176.094 0.122 0.000 1.068 279 V CA 2.083 64.454 62.300 0.119 0.000 1.061 279 V CB -0.853 31.032 31.823 0.102 0.000 0.656 279 V HN 0.225 nan 8.190 nan 0.000 0.455 280 F N 1.301 121.281 119.950 0.050 0.000 2.084 280 F HA -0.055 4.470 4.527 -0.003 0.000 0.296 280 F C 2.204 177.986 175.800 -0.030 0.000 1.111 280 F CA 2.289 60.282 58.000 -0.012 0.000 1.224 280 F CB -0.666 38.377 39.000 0.073 0.000 0.991 280 F HN 0.062 nan 8.300 nan 0.000 0.471 281 V N 1.853 121.685 119.914 -0.137 0.000 2.255 281 V HA -0.338 3.780 4.120 -0.003 0.000 0.247 281 V C 2.665 178.647 176.094 -0.186 0.000 1.051 281 V CA 2.216 64.368 62.300 -0.248 0.000 1.018 281 V CB -0.901 30.887 31.823 -0.058 0.000 0.641 281 V HN 0.287 nan 8.190 nan 0.000 0.445 282 R N 0.338 120.849 120.500 0.018 0.000 2.143 282 R HA -0.255 4.084 4.340 -0.003 0.000 0.239 282 R C 2.663 178.872 176.300 -0.152 0.000 1.126 282 R CA 2.153 58.215 56.100 -0.064 0.000 0.927 282 R CB -1.465 28.796 30.300 -0.066 0.000 0.860 282 R HN 0.598 nan 8.270 nan 0.000 0.433 283 S N 0.684 116.280 115.700 -0.174 0.000 2.380 283 S HA -0.209 4.259 4.470 -0.003 0.000 0.229 283 S C 1.903 176.340 174.600 -0.272 0.000 1.050 283 S CA 1.764 59.843 58.200 -0.202 0.000 1.100 283 S CB -0.060 63.008 63.200 -0.220 0.000 0.984 283 S HN 0.196 nan 8.310 nan 0.000 0.434 284 K N 0.841 120.970 120.400 -0.453 0.000 2.097 284 K HA 0.034 4.352 4.320 -0.003 0.000 0.206 284 K C 2.182 178.508 176.600 -0.457 0.000 1.049 284 K CA 1.166 57.163 56.287 -0.485 0.000 0.933 284 K CB -0.819 31.279 32.500 -0.669 0.000 0.717 284 K HN 0.491 nan 8.250 nan 0.000 0.442 285 L N 0.815 121.790 121.223 -0.414 0.000 2.217 285 L HA -0.114 4.224 4.340 -0.003 0.000 0.211 285 L C 2.563 179.396 176.870 -0.061 0.000 1.107 285 L CA 0.908 55.531 54.840 -0.362 0.000 0.783 285 L CB -0.323 41.499 42.059 -0.395 0.000 0.919 285 L HN 0.162 nan 8.230 nan 0.000 0.442 286 K N 0.792 121.155 120.400 -0.063 0.000 2.020 286 K HA -0.262 4.056 4.320 -0.003 0.000 0.212 286 K C 1.833 178.483 176.600 0.083 0.000 1.050 286 K CA 2.018 58.313 56.287 0.013 0.000 0.929 286 K CB -0.054 32.432 32.500 -0.023 0.000 0.714 286 K HN 0.337 nan 8.250 nan 0.000 0.443 287 E N -0.387 119.867 120.200 0.090 0.000 2.055 287 E HA -0.247 4.101 4.350 -0.003 0.000 0.209 287 E C 1.876 178.677 176.600 0.335 0.000 1.036 287 E CA 1.949 58.472 56.400 0.205 0.000 0.849 287 E CB -0.431 29.451 29.700 0.304 0.000 0.767 287 E HN 0.429 nan 8.360 nan 0.000 0.461 288 Y N 0.669 121.018 120.300 0.082 0.000 2.632 288 Y HA 0.008 4.557 4.550 -0.003 0.000 0.301 288 Y C 0.085 176.049 175.900 0.106 0.000 1.172 288 Y CA 0.398 58.573 58.100 0.126 0.000 1.328 288 Y CB -0.922 37.706 38.460 0.281 0.000 1.016 288 Y HN 0.081 nan 8.280 nan 0.000 0.529 289 Q N -0.600 119.362 119.800 0.270 0.000 2.417 289 Q HA -0.246 4.092 4.340 -0.003 0.000 0.362 289 Q C -1.502 174.568 176.000 0.116 0.000 1.384 289 Q CA 0.394 56.286 55.803 0.148 0.000 1.017 289 Q CB -1.632 27.141 28.738 0.058 0.000 1.157 289 Q HN 0.427 nan 8.270 nan 0.000 0.313 290 Y N 0.319 120.631 120.300 0.021 0.000 2.457 290 Y HA 0.361 4.909 4.550 -0.003 0.000 0.333 290 Y C 0.748 176.647 175.900 -0.003 0.000 1.119 290 Y CA -0.738 57.370 58.100 0.013 0.000 1.143 290 Y CB 1.486 39.945 38.460 -0.001 0.000 1.230 290 Y HN 0.317 nan 8.280 nan 0.000 0.469 291 Q N 1.502 121.377 119.800 0.126 0.000 2.243 291 Q HA 0.244 4.583 4.340 -0.003 0.000 0.252 291 Q C -0.936 175.098 176.000 0.056 0.000 0.909 291 Q CA -0.654 55.183 55.803 0.057 0.000 0.922 291 Q CB 1.552 30.303 28.738 0.022 0.000 1.215 291 Q HN 0.543 nan 8.270 nan 0.000 0.427 292 E N 2.781 122.982 120.200 0.002 0.000 2.073 292 E HA 0.276 4.625 4.350 -0.003 0.000 0.269 292 E C -0.496 176.072 176.600 -0.054 0.000 0.917 292 E CA -0.484 55.896 56.400 -0.033 0.000 0.757 292 E CB 0.796 30.428 29.700 -0.112 0.000 1.111 292 E HN 0.507 nan 8.360 nan 0.000 0.410 293 V N 1.943 121.822 119.914 -0.059 0.000 4.251 293 V HA 0.712 4.831 4.120 -0.003 0.000 0.277 293 V C -0.582 175.493 176.094 -0.032 0.000 1.292 293 V CA -0.611 61.647 62.300 -0.071 0.000 0.841 293 V CB 1.208 32.946 31.823 -0.142 0.000 1.273 293 V HN 0.551 nan 8.190 nan 0.000 0.441 294 K N -0.362 120.022 120.400 -0.026 0.000 2.545 294 K HA 0.555 4.873 4.320 -0.003 0.000 0.291 294 K C -0.617 175.942 176.600 -0.069 0.000 1.093 294 K CA 0.636 56.915 56.287 -0.013 0.000 1.012 294 K CB 0.715 33.200 32.500 -0.026 0.000 1.354 294 K HN 1.372 nan 8.250 nan 0.000 0.460 295 G N 3.125 111.889 108.800 -0.059 0.000 2.488 295 G HA2 0.591 4.550 3.960 -0.003 0.000 0.318 295 G HA3 0.591 4.550 3.960 -0.003 0.000 0.318 295 G C -2.381 172.271 174.900 -0.414 0.000 1.188 295 G CA -1.780 43.237 45.100 -0.138 0.000 0.944 295 G HN 0.419 nan 8.290 nan 0.000 0.495 296 P HA 0.042 nan 4.420 nan 0.000 0.265 296 P C 0.062 177.129 177.300 -0.389 0.000 1.187 296 P CA 0.051 62.847 63.100 -0.507 0.000 0.766 296 P CB 0.241 31.881 31.700 -0.101 0.000 0.820 297 F N 1.764 121.752 119.950 0.062 0.000 2.771 297 F HA 0.134 4.660 4.527 -0.003 0.000 0.299 297 F C 1.302 177.154 175.800 0.088 0.000 1.177 297 F CA 0.310 58.347 58.000 0.062 0.000 1.450 297 F CB -0.704 38.300 39.000 0.006 0.000 1.114 297 F HN 0.199 nan 8.300 nan 0.000 0.587 298 M N -0.975 118.797 119.600 0.286 0.000 2.635 298 M HA 0.423 4.901 4.480 -0.003 0.000 0.283 298 M C -2.208 174.302 176.300 0.350 0.000 1.014 298 M CA -0.558 54.952 55.300 0.349 0.000 0.850 298 M CB 1.550 34.288 32.600 0.230 0.000 1.798 298 M HN -0.021 nan 8.290 nan 0.000 0.552 299 M N 0.939 120.891 119.600 0.587 0.000 2.791 299 M HA 0.509 4.987 4.480 -0.003 0.000 0.286 299 M C -1.047 175.599 176.300 0.576 0.000 1.238 299 M CA -0.764 54.734 55.300 0.332 0.000 0.762 299 M CB 1.630 34.120 32.600 -0.184 0.000 1.758 299 M HN 0.839 nan 8.290 nan 0.000 0.447 300 D N 0.679 121.250 120.400 0.285 0.000 2.390 300 D HA 0.102 4.740 4.640 -0.003 0.000 0.249 300 D C 1.048 177.448 176.300 0.166 0.000 1.144 300 D CA 0.276 54.369 54.000 0.156 0.000 0.880 300 D CB 0.952 41.753 40.800 0.002 0.000 1.182 300 D HN 0.544 nan 8.370 nan 0.000 0.451 301 R N 2.956 123.541 120.500 0.142 0.000 2.140 301 R HA -0.206 4.132 4.340 -0.003 0.000 0.250 301 R C 1.434 177.738 176.300 0.006 0.000 1.150 301 R CA 1.814 57.979 56.100 0.108 0.000 0.966 301 R CB -0.435 29.719 30.300 -0.243 0.000 0.869 301 R HN 0.449 nan 8.270 nan 0.000 0.445 302 V N 1.645 121.507 119.914 -0.086 0.000 2.324 302 V HA -0.299 3.820 4.120 -0.003 0.000 0.250 302 V C 2.472 178.537 176.094 -0.047 0.000 1.060 302 V CA 2.113 64.358 62.300 -0.092 0.000 1.042 302 V CB -0.577 31.191 31.823 -0.092 0.000 0.650 302 V HN 0.430 nan 8.190 nan 0.000 0.450 303 L N -1.153 120.016 121.223 -0.089 0.000 1.970 303 L HA -0.211 4.127 4.340 -0.003 0.000 0.212 303 L C 2.527 179.320 176.870 -0.128 0.000 1.071 303 L CA 2.178 56.897 54.840 -0.201 0.000 0.751 303 L CB -0.363 41.414 42.059 -0.470 0.000 0.889 303 L HN 0.422 nan 8.230 nan 0.000 0.432 304 W N 0.669 122.004 121.300 0.059 0.000 2.364 304 W HA -0.180 4.479 4.660 -0.003 0.000 0.281 304 W C 2.426 179.083 176.519 0.230 0.000 1.219 304 W CA 1.195 58.631 57.345 0.153 0.000 1.220 304 W CB -0.561 29.021 29.460 0.205 0.000 1.127 304 W HN 0.423 nan 8.180 nan 0.000 0.556 305 E N 0.355 120.746 120.200 0.319 0.000 2.085 305 E HA -0.205 4.143 4.350 -0.003 0.000 0.194 305 E C 2.047 178.780 176.600 0.222 0.000 0.994 305 E CA 1.205 57.762 56.400 0.262 0.000 0.801 305 E CB -0.295 29.431 29.700 0.043 0.000 0.743 305 E HN 0.277 nan 8.360 nan 0.000 0.453 306 K N 0.305 120.792 120.400 0.145 0.000 2.002 306 K HA -0.139 4.179 4.320 -0.003 0.000 0.209 306 K C 2.627 179.334 176.600 0.178 0.000 1.048 306 K CA 1.894 58.255 56.287 0.122 0.000 0.930 306 K CB -0.503 32.032 32.500 0.057 0.000 0.714 306 K HN 0.246 nan 8.250 nan 0.000 0.438 307 T N -2.411 112.271 114.554 0.214 0.000 2.699 307 T HA -0.143 4.205 4.350 -0.003 0.000 0.268 307 T C 1.656 176.599 174.700 0.405 0.000 1.036 307 T CA 1.898 64.190 62.100 0.320 0.000 1.147 307 T CB -0.255 68.879 68.868 0.444 0.000 0.862 307 T HN 0.464 nan 8.240 nan 0.000 0.446 308 G N -0.334 108.688 108.800 0.371 0.000 2.624 308 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.190 308 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.190 308 G C 0.677 175.526 174.900 -0.085 0.000 1.008 308 G CA 0.531 45.706 45.100 0.126 0.000 0.731 308 G HN 0.568 nan 8.290 nan 0.000 0.478 309 H N -0.659 118.498 119.070 0.146 0.000 2.362 309 H HA -0.137 4.417 4.556 -0.003 0.000 0.294 309 H C 2.071 177.477 175.328 0.131 0.000 1.113 309 H CA 2.381 58.524 56.048 0.159 0.000 1.253 309 H CB -0.133 29.863 29.762 0.390 0.000 1.363 309 H HN 0.567 nan 8.280 nan 0.000 0.494 310 W N 1.691 123.122 121.300 0.219 0.000 2.374 310 W HA -0.147 4.512 4.660 -0.003 0.000 0.288 310 W C 0.389 176.939 176.519 0.051 0.000 1.218 310 W CA 1.523 58.949 57.345 0.136 0.000 1.245 310 W CB 0.098 29.653 29.460 0.159 0.000 1.126 310 W HN 0.296 nan 8.180 nan 0.000 0.545 311 D N -0.257 120.155 120.400 0.020 0.000 2.339 311 D HA -0.040 4.598 4.640 -0.003 0.000 0.217 311 D C -0.392 175.805 176.300 -0.172 0.000 1.050 311 D CA 0.507 54.462 54.000 -0.076 0.000 0.856 311 D CB -0.005 40.816 40.800 0.034 0.000 0.922 311 D HN 0.353 nan 8.370 nan 0.000 0.518 312 N N -0.689 117.864 118.700 -0.246 0.000 2.658 312 N HA 0.062 4.801 4.740 -0.003 0.000 0.238 312 N C -0.572 174.849 175.510 -0.148 0.000 1.495 312 N CA -0.453 52.452 53.050 -0.243 0.000 0.883 312 N CB -0.347 37.969 38.487 -0.285 0.000 1.463 312 N HN -0.081 nan 8.380 nan 0.000 0.531 313 Y N 0.324 120.486 120.300 -0.229 0.000 3.115 313 Y HA -0.005 4.544 4.550 -0.003 0.000 0.351 313 Y C 1.318 177.118 175.900 -0.167 0.000 0.930 313 Y CA 0.299 58.338 58.100 -0.102 0.000 0.944 313 Y CB -0.082 38.396 38.460 0.029 0.000 1.363 313 Y HN 0.167 nan 8.280 nan 0.000 0.502 314 K N 0.897 121.200 120.400 -0.162 0.000 2.293 314 K HA -0.190 4.129 4.320 -0.003 0.000 0.204 314 K C 0.914 177.327 176.600 -0.311 0.000 1.045 314 K CA 2.272 58.287 56.287 -0.454 0.000 0.933 314 K CB -0.322 31.452 32.500 -1.211 0.000 0.736 314 K HN 0.457 nan 8.250 nan 0.000 0.463 315 D N 1.025 121.292 120.400 -0.221 0.000 2.224 315 D HA -0.120 4.518 4.640 -0.003 0.000 0.205 315 D C 1.600 177.813 176.300 -0.146 0.000 0.965 315 D CA 1.233 55.122 54.000 -0.184 0.000 0.852 315 D CB -0.021 40.678 40.800 -0.169 0.000 0.947 315 D HN 0.428 nan 8.370 nan 0.000 0.494 316 A N -0.244 122.540 122.820 -0.060 0.000 2.308 316 A HA 0.262 4.580 4.320 -0.003 0.000 0.217 316 A C 1.049 178.666 177.584 0.056 0.000 1.216 316 A CA -0.354 51.687 52.037 0.006 0.000 0.864 316 A CB -0.211 18.827 19.000 0.063 0.000 0.902 316 A HN 0.103 nan 8.150 nan 0.000 0.499 317 M N 0.059 119.666 119.600 0.012 0.000 2.233 317 M HA 0.486 4.965 4.480 -0.003 0.000 0.355 317 M C -1.119 175.122 176.300 -0.098 0.000 1.191 317 M CA -0.269 55.026 55.300 -0.009 0.000 1.101 317 M CB 0.754 33.341 32.600 -0.021 0.000 1.592 317 M HN 0.279 nan 8.290 nan 0.000 0.461 318 F N 1.353 121.323 119.950 0.033 0.000 2.377 318 F HA 0.576 5.101 4.527 -0.003 0.000 0.328 318 F C 0.573 176.398 175.800 0.043 0.000 1.094 318 F CA -0.113 57.914 58.000 0.045 0.000 1.093 318 F CB 1.718 40.742 39.000 0.040 0.000 1.214 318 F HN 0.487 nan 8.300 nan 0.000 0.518 319 T N -1.251 113.484 114.554 0.302 0.000 2.956 319 T HA 0.777 5.125 4.350 -0.003 0.000 0.312 319 T C -0.666 174.154 174.700 0.201 0.000 1.151 319 T CA -0.774 61.462 62.100 0.226 0.000 1.024 319 T CB 1.722 70.722 68.868 0.221 0.000 1.140 319 T HN 0.522 nan 8.240 nan 0.000 0.473 320 T N 0.884 115.560 114.554 0.205 0.000 2.669 320 T HA 0.962 5.310 4.350 -0.003 0.000 0.283 320 T C -0.832 174.016 174.700 0.247 0.000 1.019 320 T CA -0.884 61.331 62.100 0.191 0.000 1.039 320 T CB 1.441 70.409 68.868 0.166 0.000 1.374 320 T HN 1.448 nan 8.240 nan 0.000 0.523 321 S N -0.250 115.599 115.700 0.249 0.000 2.614 321 S HA 0.647 5.115 4.470 -0.003 0.000 0.280 321 S C -0.861 173.879 174.600 0.233 0.000 1.111 321 S CA -0.989 57.368 58.200 0.262 0.000 0.847 321 S CB 0.948 64.192 63.200 0.074 0.000 1.079 321 S HN 1.156 nan 8.310 nan 0.000 0.452 322 S N 0.225 116.098 115.700 0.288 0.000 2.759 322 S HA 0.641 5.109 4.470 -0.003 0.000 0.310 322 S C 0.811 175.474 174.600 0.104 0.000 1.123 322 S CA -0.774 57.538 58.200 0.186 0.000 0.959 322 S CB 0.727 64.061 63.200 0.224 0.000 1.172 322 S HN 0.714 nan 8.310 nan 0.000 0.539 323 E N 1.689 121.933 120.200 0.074 0.000 2.086 323 E HA -0.212 4.136 4.350 -0.003 0.000 0.200 323 E C 1.174 177.793 176.600 0.032 0.000 1.012 323 E CA 1.750 58.175 56.400 0.042 0.000 0.812 323 E CB -1.465 28.256 29.700 0.035 0.000 0.743 323 E HN 0.646 nan 8.360 nan 0.000 0.453 324 N N 1.229 119.963 118.700 0.057 0.000 1.997 324 N HA -0.166 4.572 4.740 -0.003 0.000 0.183 324 N C 1.298 176.787 175.510 -0.036 0.000 1.096 324 N CA 1.747 54.822 53.050 0.042 0.000 0.929 324 N CB -0.189 38.374 38.487 0.126 0.000 1.037 324 N HN 0.151 nan 8.380 nan 0.000 0.519 325 R N -0.608 119.810 120.500 -0.137 0.000 3.149 325 R HA 0.518 4.856 4.340 -0.003 0.000 0.213 325 R C -0.543 175.483 176.300 -0.457 0.000 1.639 325 R CA -0.702 55.211 56.100 -0.312 0.000 0.930 325 R CB 0.237 30.288 30.300 -0.415 0.000 2.313 325 R HN 0.365 nan 8.270 nan 0.000 0.533 326 E N 0.348 120.196 120.200 -0.588 0.000 2.263 326 E HA 0.311 4.659 4.350 -0.003 0.000 0.268 326 E C -1.648 174.664 176.600 -0.480 0.000 0.884 326 E CA -0.539 55.606 56.400 -0.424 0.000 0.766 326 E CB 1.159 30.745 29.700 -0.190 0.000 1.196 326 E HN 0.377 nan 8.360 nan 0.000 0.416 327 Y N 0.853 121.216 120.300 0.104 0.000 2.587 327 Y HA 0.556 5.104 4.550 -0.003 0.000 0.337 327 Y C -0.093 175.909 175.900 0.169 0.000 1.065 327 Y CA -1.052 57.161 58.100 0.189 0.000 1.126 327 Y CB 1.260 39.839 38.460 0.199 0.000 1.279 327 Y HN 0.416 nan 8.280 nan 0.000 0.489 328 C N 2.237 121.743 119.300 0.343 0.000 2.411 328 C HA 0.577 5.035 4.460 -0.003 0.000 0.330 328 C C -0.080 174.852 174.990 -0.095 0.000 1.224 328 C CA -0.803 58.184 59.018 -0.051 0.000 1.770 328 C CB 0.178 27.536 27.740 -0.637 0.000 2.297 328 C HN 0.478 nan 8.230 nan 0.000 0.507 329 I N 3.245 123.809 120.570 -0.009 0.000 2.496 329 I HA 0.131 4.299 4.170 -0.003 0.000 0.285 329 I C 0.875 176.970 176.117 -0.037 0.000 1.080 329 I CA 0.088 61.415 61.300 0.044 0.000 1.404 329 I CB 0.382 38.409 38.000 0.045 0.000 1.403 329 I HN 0.621 nan 8.210 nan 0.000 0.539 330 K N 7.396 127.851 120.400 0.092 0.000 2.472 330 K HA 0.083 4.402 4.320 -0.003 0.000 0.280 330 K C -2.351 174.281 176.600 0.055 0.000 1.028 330 K CA -0.614 55.735 56.287 0.104 0.000 1.045 330 K CB 0.389 33.039 32.500 0.249 0.000 0.902 330 K HN 0.287 nan 8.250 nan 0.000 0.478 331 P HA 0.028 nan 4.420 nan 0.000 0.218 331 P C -0.219 177.122 177.300 0.068 0.000 1.151 331 P CA 0.877 63.989 63.100 0.020 0.000 0.850 331 P CB 0.355 31.975 31.700 -0.134 0.000 0.801 332 M N -1.818 117.830 119.600 0.081 0.000 2.719 332 M HA 0.361 4.839 4.480 -0.003 0.000 0.291 332 M C 0.204 176.557 176.300 0.089 0.000 1.264 332 M CA -0.607 54.772 55.300 0.132 0.000 0.811 332 M CB 1.705 34.428 32.600 0.206 0.000 1.756 332 M HN -0.316 nan 8.290 nan 0.000 0.464 333 N N -0.605 118.119 118.700 0.041 0.000 2.187 333 N HA 0.146 4.885 4.740 -0.003 0.000 0.212 333 N C 0.783 176.087 175.510 -0.342 0.000 1.152 333 N CA 0.087 53.079 53.050 -0.097 0.000 0.872 333 N CB 0.290 38.694 38.487 -0.139 0.000 1.025 333 N HN 0.639 nan 8.380 nan 0.000 0.514 334 C N 2.373 121.483 119.300 -0.317 0.000 2.386 334 C HA -0.102 4.356 4.460 -0.003 0.000 0.279 334 C C 0.418 175.176 174.990 -0.387 0.000 1.208 334 C CA 0.982 59.551 59.018 -0.748 0.000 1.747 334 C CB -1.642 25.909 27.740 -0.315 0.000 2.046 334 C HN 0.342 nan 8.230 nan 0.000 0.453 335 P HA -0.173 nan 4.420 nan 0.000 0.215 335 P C 1.650 178.870 177.300 -0.134 0.000 1.163 335 P CA 2.968 65.952 63.100 -0.194 0.000 0.894 335 P CB -0.528 30.967 31.700 -0.343 0.000 0.791 336 G N -0.148 108.592 108.800 -0.100 0.000 2.553 336 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.218 336 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.218 336 G C 1.509 176.483 174.900 0.125 0.000 1.195 336 G CA 1.334 46.433 45.100 -0.000 0.000 0.779 336 G HN 0.405 nan 8.290 nan 0.000 0.577 337 H N -0.457 118.602 119.070 -0.018 0.000 2.394 337 H HA -0.113 4.441 4.556 -0.003 0.000 0.297 337 H C 2.775 178.185 175.328 0.137 0.000 1.113 337 H CA 0.854 56.950 56.048 0.080 0.000 1.277 337 H CB 0.001 29.827 29.762 0.107 0.000 1.370 337 H HN 0.235 nan 8.280 nan 0.000 0.506 338 V N 1.259 121.312 119.914 0.231 0.000 2.343 338 V HA -0.266 3.852 4.120 -0.003 0.000 0.247 338 V C 2.371 178.520 176.094 0.091 0.000 1.051 338 V CA 1.557 63.956 62.300 0.165 0.000 1.036 338 V CB -0.334 31.552 31.823 0.104 0.000 0.654 338 V HN 0.453 nan 8.190 nan 0.000 0.451 339 Q N -0.358 119.464 119.800 0.037 0.000 2.030 339 Q HA -0.161 4.177 4.340 -0.003 0.000 0.204 339 Q C 2.255 178.248 176.000 -0.012 0.000 0.986 339 Q CA 1.859 57.657 55.803 -0.007 0.000 0.843 339 Q CB -0.533 28.183 28.738 -0.037 0.000 0.904 339 Q HN 0.553 nan 8.270 nan 0.000 0.420 340 I N 0.123 120.697 120.570 0.008 0.000 2.335 340 I HA -0.252 3.916 4.170 -0.003 0.000 0.251 340 I C 2.180 178.274 176.117 -0.038 0.000 1.129 340 I CA 0.972 62.260 61.300 -0.019 0.000 1.402 340 I CB -0.316 37.675 38.000 -0.014 0.000 1.069 340 I HN 0.063 nan 8.210 nan 0.000 0.424 341 F N 1.961 121.787 119.950 -0.208 0.000 2.206 341 F HA -0.132 4.393 4.527 -0.003 0.000 0.298 341 F C 1.960 177.597 175.800 -0.271 0.000 1.090 341 F CA 1.592 59.374 58.000 -0.364 0.000 1.323 341 F CB -0.572 37.945 39.000 -0.804 0.000 1.028 341 F HN 0.061 nan 8.300 nan 0.000 0.492 342 N N -0.282 118.302 118.700 -0.193 0.000 2.520 342 N HA -0.111 4.627 4.740 -0.003 0.000 0.185 342 N C -0.105 175.262 175.510 -0.237 0.000 1.068 342 N CA -0.072 52.840 53.050 -0.229 0.000 0.911 342 N CB -0.086 38.357 38.487 -0.073 0.000 0.961 342 N HN 0.192 nan 8.380 nan 0.000 0.446 343 Q N 1.128 120.800 119.800 -0.214 0.000 2.262 343 Q HA 0.218 4.557 4.340 -0.003 0.000 0.272 343 Q C 0.821 176.691 176.000 -0.216 0.000 1.076 343 Q CA 0.443 56.142 55.803 -0.172 0.000 0.905 343 Q CB 0.342 29.000 28.738 -0.133 0.000 1.182 343 Q HN 0.393 nan 8.270 nan 0.000 0.390 344 G N 1.353 110.046 108.800 -0.178 0.000 2.757 344 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.638 344 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.638 344 G C -1.400 173.376 174.900 -0.208 0.000 1.344 344 G CA -0.766 44.230 45.100 -0.174 0.000 0.855 344 G HN 0.516 nan 8.290 nan 0.000 0.537 345 L N 0.629 121.751 121.223 -0.169 0.000 2.257 345 L HA 0.656 4.994 4.340 -0.003 0.000 0.290 345 L C 0.164 176.928 176.870 -0.177 0.000 1.044 345 L CA -0.729 54.017 54.840 -0.157 0.000 0.810 345 L CB 0.938 42.934 42.059 -0.104 0.000 1.193 345 L HN 0.497 nan 8.230 nan 0.000 0.425 346 K N 3.284 123.560 120.400 -0.207 0.000 2.183 346 K HA 0.449 4.767 4.320 -0.003 0.000 0.274 346 K C -0.086 176.503 176.600 -0.017 0.000 1.009 346 K CA -0.273 55.910 56.287 -0.174 0.000 0.888 346 K CB 1.604 33.906 32.500 -0.331 0.000 1.078 346 K HN 0.723 nan 8.250 nan 0.000 0.459 347 S N 1.431 117.100 115.700 -0.051 0.000 2.745 347 S HA 0.199 4.667 4.470 -0.003 0.000 0.292 347 S C 1.379 175.995 174.600 0.028 0.000 1.133 347 S CA -0.535 57.631 58.200 -0.056 0.000 0.998 347 S CB 0.308 63.324 63.200 -0.306 0.000 1.087 347 S HN 0.613 nan 8.310 nan 0.000 0.551 348 Y N 0.172 120.652 120.300 0.301 0.000 2.256 348 Y HA 0.054 4.602 4.550 -0.003 0.000 0.288 348 Y C 2.276 178.192 175.900 0.027 0.000 1.155 348 Y CA 1.403 59.620 58.100 0.194 0.000 1.203 348 Y CB -0.684 37.945 38.460 0.280 0.000 0.980 348 Y HN 0.656 nan 8.280 nan 0.000 0.530 349 R N 0.670 120.893 120.500 -0.461 0.000 2.285 349 R HA -0.107 4.231 4.340 -0.003 0.000 0.213 349 R C 0.701 176.961 176.300 -0.066 0.000 1.068 349 R CA 1.057 57.061 56.100 -0.160 0.000 1.004 349 R CB -0.244 29.837 30.300 -0.366 0.000 0.873 349 R HN 0.461 nan 8.270 nan 0.000 0.467 350 D N -0.007 120.349 120.400 -0.073 0.000 2.355 350 D HA 0.013 4.651 4.640 -0.003 0.000 0.218 350 D C 0.200 176.507 176.300 0.011 0.000 1.004 350 D CA 0.528 54.510 54.000 -0.030 0.000 0.880 350 D CB 0.342 41.123 40.800 -0.032 0.000 0.911 350 D HN 0.229 nan 8.370 nan 0.000 0.528 351 L N 2.149 123.372 121.223 -0.000 0.000 2.334 351 L HA 0.345 4.683 4.340 -0.003 0.000 0.275 351 L C -2.106 174.757 176.870 -0.012 0.000 1.036 351 L CA -1.932 52.894 54.840 -0.024 0.000 0.807 351 L CB 1.408 43.389 42.059 -0.131 0.000 1.231 351 L HN -0.247 nan 8.230 nan 0.000 0.438 352 P HA 0.062 nan 4.420 nan 0.000 0.276 352 P C -1.115 176.165 177.300 -0.034 0.000 1.230 352 P CA -0.339 62.730 63.100 -0.053 0.000 0.776 352 P CB 1.549 33.202 31.700 -0.079 0.000 0.888 353 L N 4.902 126.137 121.223 0.020 0.000 2.264 353 L HA 0.292 4.630 4.340 -0.003 0.000 0.287 353 L C 0.357 177.245 176.870 0.030 0.000 1.039 353 L CA -0.593 54.300 54.840 0.089 0.000 0.829 353 L CB 0.207 42.430 42.059 0.273 0.000 1.211 353 L HN 0.417 nan 8.230 nan 0.000 0.427 354 R N 5.370 125.799 120.500 -0.118 0.000 2.391 354 R HA 0.316 4.655 4.340 -0.003 0.000 0.310 354 R C -0.145 176.089 176.300 -0.109 0.000 1.174 354 R CA -0.021 55.893 56.100 -0.310 0.000 1.118 354 R CB 0.792 30.593 30.300 -0.832 0.000 1.134 354 R HN 0.548 nan 8.270 nan 0.000 0.524 355 M N 3.039 122.674 119.600 0.058 0.000 2.055 355 M HA 0.407 4.885 4.480 -0.003 0.000 0.347 355 M C -0.893 175.523 176.300 0.194 0.000 1.123 355 M CA -0.321 55.044 55.300 0.109 0.000 1.035 355 M CB 0.963 33.633 32.600 0.117 0.000 1.484 355 M HN 0.606 nan 8.290 nan 0.000 0.428 356 A N 4.374 127.342 122.820 0.246 0.000 2.269 356 A HA 0.840 5.159 4.320 -0.003 0.000 0.327 356 A C -0.829 176.901 177.584 0.243 0.000 1.112 356 A CA -0.437 51.780 52.037 0.299 0.000 0.865 356 A CB 1.348 20.509 19.000 0.270 0.000 1.227 356 A HN 0.830 nan 8.150 nan 0.000 0.498 357 E N -0.190 120.224 120.200 0.355 0.000 2.431 357 E HA 0.316 4.665 4.350 -0.003 0.000 0.287 357 E C -1.958 174.960 176.600 0.531 0.000 1.032 357 E CA -0.539 56.076 56.400 0.360 0.000 0.839 357 E CB 0.836 30.791 29.700 0.425 0.000 1.218 357 E HN 0.386 nan 8.360 nan 0.000 0.424 358 F N 1.953 121.953 119.950 0.084 0.000 2.573 358 F HA 0.324 4.849 4.527 -0.003 0.000 0.349 358 F C 0.955 176.819 175.800 0.106 0.000 1.213 358 F CA -0.395 57.654 58.000 0.081 0.000 1.300 358 F CB 0.626 39.678 39.000 0.087 0.000 1.661 358 F HN 0.468 nan 8.300 nan 0.000 0.616 359 G N 0.749 109.707 108.800 0.263 0.000 2.356 359 G HA2 0.158 4.116 3.960 -0.003 0.000 0.273 359 G HA3 0.158 4.116 3.960 -0.003 0.000 0.273 359 G C 0.208 175.168 174.900 0.100 0.000 1.213 359 G CA -0.317 44.885 45.100 0.170 0.000 0.955 359 G HN 0.408 nan 8.290 nan 0.000 0.454 360 S N 1.769 117.528 115.700 0.099 0.000 2.430 360 S HA 0.305 4.773 4.470 -0.003 0.000 0.282 360 S C 0.571 175.119 174.600 -0.087 0.000 1.186 360 S CA -0.658 57.562 58.200 0.032 0.000 1.060 360 S CB -0.578 62.710 63.200 0.147 0.000 0.966 360 S HN 0.612 nan 8.310 nan 0.000 0.501 361 C N 4.994 124.033 119.300 -0.435 0.000 2.407 361 C HA 0.667 5.125 4.460 -0.003 0.000 0.366 361 C C -0.236 174.202 174.990 -0.919 0.000 1.213 361 C CA -0.851 57.842 59.018 -0.542 0.000 2.011 361 C CB 0.894 28.222 27.740 -0.686 0.000 2.306 361 C HN 0.815 nan 8.230 nan 0.000 0.527 362 H N 0.765 119.709 119.070 -0.210 0.000 2.877 362 H HA 0.489 5.043 4.556 -0.003 0.000 0.347 362 H C -0.946 174.544 175.328 0.271 0.000 1.042 362 H CA -0.388 55.664 56.048 0.007 0.000 1.276 362 H CB 1.636 31.397 29.762 -0.001 0.000 1.681 362 H HN 0.583 nan 8.280 nan 0.000 0.521 363 R N 1.587 122.386 120.500 0.498 0.000 2.621 363 R HA 0.136 4.474 4.340 -0.003 0.000 0.284 363 R C -0.321 176.260 176.300 0.467 0.000 0.998 363 R CA -0.885 55.506 56.100 0.486 0.000 0.895 363 R CB 1.878 32.467 30.300 0.481 0.000 1.195 363 R HN 0.380 nan 8.270 nan 0.000 0.450 364 N N 2.322 121.066 118.700 0.074 0.000 2.971 364 N HA -0.021 4.717 4.740 -0.003 0.000 0.294 364 N C -0.734 174.792 175.510 0.027 0.000 1.210 364 N CA 0.155 53.115 53.050 -0.149 0.000 1.157 364 N CB 0.391 38.487 38.487 -0.651 0.000 1.450 364 N HN 0.345 nan 8.380 nan 0.000 0.527 365 E N 1.722 122.013 120.200 0.153 0.000 2.360 365 E HA 0.156 4.504 4.350 -0.003 0.000 0.269 365 E C -2.210 174.445 176.600 0.091 0.000 1.022 365 E CA -1.885 54.588 56.400 0.122 0.000 0.887 365 E CB 0.273 30.073 29.700 0.166 0.000 0.990 365 E HN 0.403 nan 8.360 nan 0.000 0.426 366 P HA -0.024 nan 4.420 nan 0.000 0.261 366 P C 0.564 177.905 177.300 0.068 0.000 1.183 366 P CA 0.393 63.518 63.100 0.042 0.000 0.761 366 P CB 0.538 32.251 31.700 0.021 0.000 0.785 367 S N 3.311 119.052 115.700 0.068 0.000 2.408 367 S HA -0.263 4.205 4.470 -0.003 0.000 0.241 367 S C 2.167 176.815 174.600 0.080 0.000 1.080 367 S CA 2.091 60.339 58.200 0.080 0.000 1.109 367 S CB -1.220 62.020 63.200 0.067 0.000 0.966 367 S HN 0.752 nan 8.310 nan 0.000 0.449 368 G N 1.251 110.088 108.800 0.062 0.000 2.418 368 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.217 368 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.217 368 G C 1.553 176.499 174.900 0.077 0.000 1.158 368 G CA 1.254 46.390 45.100 0.060 0.000 0.771 368 G HN 0.706 nan 8.290 nan 0.000 0.545 369 S N 0.125 115.871 115.700 0.078 0.000 2.547 369 S HA 0.197 4.665 4.470 -0.003 0.000 0.235 369 S C 1.099 175.795 174.600 0.160 0.000 0.980 369 S CA -0.182 58.077 58.200 0.098 0.000 0.941 369 S CB -0.376 62.873 63.200 0.081 0.000 0.763 369 S HN 0.244 nan 8.310 nan 0.000 0.532 370 L N 1.706 123.027 121.223 0.163 0.000 2.473 370 L HA 0.383 4.721 4.340 -0.003 0.000 0.268 370 L C 0.223 177.266 176.870 0.287 0.000 1.215 370 L CA 0.059 55.017 54.840 0.197 0.000 0.823 370 L CB 0.062 42.216 42.059 0.159 0.000 1.099 370 L HN 0.431 nan 8.230 nan 0.000 0.483 371 H N 0.634 119.792 119.070 0.146 0.000 3.174 371 H HA 0.347 4.902 4.556 -0.003 0.000 0.307 371 H C 0.131 175.548 175.328 0.149 0.000 1.116 371 H CA 0.168 56.319 56.048 0.171 0.000 1.489 371 H CB 0.737 30.668 29.762 0.280 0.000 2.104 371 H HN 0.732 nan 8.280 nan 0.000 0.414 372 G N 2.788 111.449 108.800 -0.231 0.000 2.648 372 G HA2 -0.363 3.596 3.960 -0.003 0.000 0.357 372 G HA3 -0.363 3.596 3.960 -0.003 0.000 0.357 372 G C 0.943 175.846 174.900 0.005 0.000 1.342 372 G CA 0.864 45.947 45.100 -0.027 0.000 0.978 372 G HN 0.675 nan 8.290 nan 0.000 0.532 373 L N 0.830 122.052 121.223 -0.001 0.000 2.509 373 L HA 0.123 4.461 4.340 -0.003 0.000 0.222 373 L C 3.082 179.777 176.870 -0.293 0.000 1.123 373 L CA 0.433 55.140 54.840 -0.222 0.000 0.856 373 L CB -0.345 41.528 42.059 -0.310 0.000 0.985 373 L HN 0.435 nan 8.230 nan 0.000 0.456 374 M N -0.239 119.117 119.600 -0.407 0.000 2.132 374 M HA -0.075 4.403 4.480 -0.003 0.000 0.263 374 M C 1.131 177.135 176.300 -0.493 0.000 1.065 374 M CA 1.339 56.207 55.300 -0.720 0.000 1.122 374 M CB -0.669 31.178 32.600 -1.255 0.000 1.365 374 M HN 0.097 nan 8.290 nan 0.000 0.411 375 R N 1.385 121.796 120.500 -0.149 0.000 2.521 375 R HA 0.495 4.833 4.340 -0.003 0.000 0.295 375 R C -1.429 174.913 176.300 0.070 0.000 1.183 375 R CA -0.261 55.846 56.100 0.013 0.000 0.957 375 R CB 1.220 31.662 30.300 0.237 0.000 1.171 375 R HN 0.079 nan 8.270 nan 0.000 0.494 376 V N 0.735 120.688 119.914 0.064 0.000 3.046 376 V HA 0.560 4.678 4.120 -0.003 0.000 0.316 376 V C 0.861 177.113 176.094 0.263 0.000 1.104 376 V CA -1.062 61.328 62.300 0.151 0.000 1.006 376 V CB 2.198 34.103 31.823 0.137 0.000 1.058 376 V HN 0.634 nan 8.190 nan 0.000 0.440 377 R N 1.301 121.959 120.500 0.264 0.000 2.161 377 R HA 0.227 4.566 4.340 -0.003 0.000 0.213 377 R C 0.868 177.346 176.300 0.296 0.000 1.055 377 R CA 1.062 57.364 56.100 0.336 0.000 0.996 377 R CB 0.290 30.791 30.300 0.334 0.000 0.901 377 R HN 0.944 nan 8.270 nan 0.000 0.456 378 G N 1.616 110.527 108.800 0.184 0.000 2.782 378 G HA2 0.472 4.431 3.960 -0.003 0.000 0.289 378 G HA3 0.472 4.431 3.960 -0.003 0.000 0.289 378 G C -0.662 174.239 174.900 0.003 0.000 1.463 378 G CA -0.480 44.532 45.100 -0.146 0.000 1.019 378 G HN 0.070 nan 8.290 nan 0.000 0.536 379 F N -0.196 119.678 119.950 -0.126 0.000 2.740 379 F HA 0.895 5.420 4.527 -0.003 0.000 0.357 379 F C -0.211 175.618 175.800 0.048 0.000 1.141 379 F CA -1.702 56.314 58.000 0.026 0.000 1.044 379 F CB 1.395 40.414 39.000 0.031 0.000 1.430 379 F HN 0.126 nan 8.300 nan 0.000 0.518 380 T N 1.152 115.887 114.554 0.303 0.000 3.068 380 T HA 0.282 4.631 4.350 -0.003 0.000 0.364 380 T C -0.694 174.104 174.700 0.163 0.000 1.161 380 T CA -0.548 61.670 62.100 0.198 0.000 1.155 380 T CB 0.600 69.670 68.868 0.337 0.000 1.060 380 T HN 0.541 nan 8.240 nan 0.000 0.513 381 Q N 2.159 122.071 119.800 0.187 0.000 2.421 381 Q HA 0.106 4.444 4.340 -0.003 0.000 0.255 381 Q C 0.603 176.573 176.000 -0.050 0.000 1.013 381 Q CA -0.111 55.766 55.803 0.123 0.000 0.895 381 Q CB 0.727 29.573 28.738 0.179 0.000 1.271 381 Q HN 0.672 nan 8.270 nan 0.000 0.460 382 D N 1.057 121.354 120.400 -0.171 0.000 2.525 382 D HA -0.028 4.610 4.640 -0.003 0.000 0.229 382 D C -0.317 175.881 176.300 -0.170 0.000 1.202 382 D CA -0.175 53.609 54.000 -0.360 0.000 0.828 382 D CB 0.109 40.583 40.800 -0.544 0.000 1.008 382 D HN 0.503 nan 8.370 nan 0.000 0.493 383 D N 0.883 121.249 120.400 -0.057 0.000 2.356 383 D HA 0.414 5.052 4.640 -0.003 0.000 0.258 383 D C -0.140 176.167 176.300 0.012 0.000 1.279 383 D CA -0.561 53.399 54.000 -0.067 0.000 1.016 383 D CB 1.235 41.974 40.800 -0.102 0.000 1.107 383 D HN 0.195 nan 8.370 nan 0.000 0.544 384 A N -1.341 121.426 122.820 -0.089 0.000 2.586 384 A HA 0.563 4.881 4.320 -0.003 0.000 0.290 384 A C -1.766 175.618 177.584 -0.333 0.000 1.086 384 A CA -0.847 51.235 52.037 0.075 0.000 0.665 384 A CB 1.117 20.260 19.000 0.239 0.000 1.279 384 A HN 0.718 nan 8.150 nan 0.000 0.423 385 H N -0.664 118.421 119.070 0.025 0.000 2.667 385 H HA 0.646 5.201 4.556 -0.003 0.000 0.353 385 H C -0.981 174.053 175.328 -0.489 0.000 1.072 385 H CA -0.264 55.579 56.048 -0.342 0.000 1.214 385 H CB 1.643 31.097 29.762 -0.512 0.000 1.600 385 H HN 0.551 nan 8.280 nan 0.000 0.527 386 I N 3.613 123.898 120.570 -0.475 0.000 2.354 386 I HA 0.221 4.389 4.170 -0.003 0.000 0.292 386 I C -0.782 174.958 176.117 -0.628 0.000 0.989 386 I CA -0.538 60.502 61.300 -0.432 0.000 1.188 386 I CB 0.789 38.637 38.000 -0.254 0.000 1.342 386 I HN 0.390 nan 8.210 nan 0.000 0.457 387 F N 6.101 125.910 119.950 -0.235 0.000 2.415 387 F HA 0.536 5.062 4.527 -0.003 0.000 0.348 387 F C 0.387 176.044 175.800 -0.239 0.000 1.119 387 F CA -0.525 57.278 58.000 -0.329 0.000 1.069 387 F CB 1.345 39.975 39.000 -0.615 0.000 1.124 387 F HN 0.526 nan 8.300 nan 0.000 0.472 388 C N 0.099 119.358 119.300 -0.068 0.000 3.306 388 C HA 0.767 5.225 4.460 -0.003 0.000 0.335 388 C C 0.006 174.948 174.990 -0.080 0.000 1.382 388 C CA -0.815 58.140 59.018 -0.105 0.000 1.254 388 C CB 1.007 28.696 27.740 -0.086 0.000 1.555 388 C HN 1.022 nan 8.230 nan 0.000 0.463 389 T N -0.979 113.522 114.554 -0.089 0.000 2.788 389 T HA 0.373 4.721 4.350 -0.003 0.000 0.287 389 T C 0.880 175.619 174.700 0.066 0.000 1.007 389 T CA 0.623 62.745 62.100 0.037 0.000 1.005 389 T CB 0.661 69.557 68.868 0.047 0.000 1.012 389 T HN 0.973 nan 8.240 nan 0.000 0.530 390 E N -0.077 120.191 120.200 0.113 0.000 2.478 390 E HA -0.025 4.323 4.350 -0.003 0.000 0.194 390 E C 1.112 177.754 176.600 0.069 0.000 1.045 390 E CA 0.335 56.801 56.400 0.111 0.000 0.868 390 E CB -0.066 29.734 29.700 0.166 0.000 0.885 390 E HN 0.712 nan 8.360 nan 0.000 0.505 391 E N 1.472 121.702 120.200 0.050 0.000 2.285 391 E HA -0.081 4.267 4.350 -0.003 0.000 0.194 391 E C 1.817 178.426 176.600 0.015 0.000 0.997 391 E CA 0.824 57.242 56.400 0.030 0.000 0.845 391 E CB -0.015 29.697 29.700 0.019 0.000 0.782 391 E HN 0.391 nan 8.360 nan 0.000 0.491 392 Q N -0.026 119.779 119.800 0.008 0.000 2.311 392 Q HA 0.043 4.381 4.340 -0.003 0.000 0.203 392 Q C 2.028 178.018 176.000 -0.016 0.000 0.954 392 Q CA 0.451 56.246 55.803 -0.013 0.000 0.885 392 Q CB 0.024 28.744 28.738 -0.030 0.000 0.963 392 Q HN 0.339 nan 8.270 nan 0.000 0.471 393 I N 1.166 121.735 120.570 -0.002 0.000 2.145 393 I HA -0.390 3.778 4.170 -0.003 0.000 0.244 393 I C 2.640 178.749 176.117 -0.012 0.000 1.075 393 I CA 1.599 62.891 61.300 -0.013 0.000 1.332 393 I CB -0.370 37.638 38.000 0.013 0.000 1.033 393 I HN 0.234 nan 8.210 nan 0.000 0.410 394 R N 1.506 122.008 120.500 0.003 0.000 2.221 394 R HA -0.235 4.103 4.340 -0.003 0.000 0.215 394 R C 1.921 178.218 176.300 -0.004 0.000 1.092 394 R CA 2.721 58.824 56.100 0.004 0.000 0.858 394 R CB -0.484 29.822 30.300 0.011 0.000 0.791 394 R HN 0.245 nan 8.270 nan 0.000 0.442 395 D N 0.072 120.466 120.400 -0.010 0.000 2.218 395 D HA -0.232 4.406 4.640 -0.003 0.000 0.194 395 D C 1.820 178.105 176.300 -0.025 0.000 1.007 395 D CA 1.695 55.683 54.000 -0.021 0.000 0.879 395 D CB -0.283 40.498 40.800 -0.033 0.000 0.918 395 D HN 0.357 nan 8.370 nan 0.000 0.449 396 E N 0.091 120.274 120.200 -0.029 0.000 2.031 396 E HA -0.105 4.243 4.350 -0.003 0.000 0.193 396 E C 2.207 178.800 176.600 -0.013 0.000 0.994 396 E CA 0.441 56.821 56.400 -0.034 0.000 0.800 396 E CB -0.410 29.257 29.700 -0.056 0.000 0.752 396 E HN 0.164 nan 8.360 nan 0.000 0.447 397 V N 1.440 121.345 119.914 -0.015 0.000 2.295 397 V HA -0.281 3.837 4.120 -0.003 0.000 0.246 397 V C 1.739 177.847 176.094 0.024 0.000 1.049 397 V CA 1.989 64.287 62.300 -0.004 0.000 1.024 397 V CB -0.718 31.097 31.823 -0.014 0.000 0.648 397 V HN 0.257 nan 8.190 nan 0.000 0.447 398 N N 1.184 119.900 118.700 0.026 0.000 2.061 398 N HA -0.147 4.591 4.740 -0.003 0.000 0.193 398 N C 1.901 177.446 175.510 0.060 0.000 1.030 398 N CA 1.706 54.784 53.050 0.047 0.000 0.856 398 N CB -0.981 37.525 38.487 0.032 0.000 1.023 398 N HN 0.481 nan 8.380 nan 0.000 0.424 399 G N 0.123 108.951 108.800 0.046 0.000 2.469 399 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.220 399 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.220 399 G C 1.723 176.736 174.900 0.189 0.000 1.136 399 G CA 1.112 46.269 45.100 0.095 0.000 0.759 399 G HN 0.379 nan 8.290 nan 0.000 0.562 400 C N 0.562 119.922 119.300 0.100 0.000 2.455 400 C HA -0.016 4.443 4.460 -0.003 0.000 0.281 400 C C 2.735 177.683 174.990 -0.070 0.000 1.237 400 C CA 0.490 59.522 59.018 0.023 0.000 1.726 400 C CB -0.883 26.851 27.740 -0.010 0.000 2.068 400 C HN 0.418 nan 8.230 nan 0.000 0.466 401 I N 1.360 121.915 120.570 -0.024 0.000 2.094 401 I HA -0.316 3.852 4.170 -0.003 0.000 0.236 401 I C 2.512 178.616 176.117 -0.021 0.000 1.016 401 I CA 2.018 63.313 61.300 -0.008 0.000 1.294 401 I CB -1.778 36.335 38.000 0.189 0.000 1.006 401 I HN 0.432 nan 8.210 nan 0.000 0.397 402 R N 0.058 120.628 120.500 0.116 0.000 2.140 402 R HA -0.232 4.106 4.340 -0.003 0.000 0.250 402 R C 2.241 178.589 176.300 0.079 0.000 1.150 402 R CA 1.409 57.606 56.100 0.161 0.000 0.966 402 R CB -0.669 29.725 30.300 0.157 0.000 0.869 402 R HN 0.266 nan 8.270 nan 0.000 0.445 403 L N 0.463 121.691 121.223 0.009 0.000 2.017 403 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 403 L C 2.104 178.796 176.870 -0.296 0.000 1.073 403 L CA 1.557 56.314 54.840 -0.139 0.000 0.745 403 L CB -0.348 41.583 42.059 -0.213 0.000 0.894 403 L HN -0.028 nan 8.230 nan 0.000 0.432 404 V N -1.295 118.311 119.914 -0.514 0.000 2.287 404 V HA -0.344 3.774 4.120 -0.003 0.000 0.248 404 V C 2.257 177.817 176.094 -0.890 0.000 1.053 404 V CA 1.974 63.689 62.300 -0.976 0.000 1.027 404 V CB -1.110 29.748 31.823 -1.609 0.000 0.646 404 V HN 0.352 nan 8.190 nan 0.000 0.447 405 Y N 1.123 121.216 120.300 -0.345 0.000 2.109 405 Y HA -0.184 4.364 4.550 -0.003 0.000 0.285 405 Y C 2.551 178.455 175.900 0.005 0.000 1.131 405 Y CA 1.582 59.624 58.100 -0.096 0.000 1.121 405 Y CB -1.011 37.457 38.460 0.013 0.000 0.987 405 Y HN 0.438 nan 8.280 nan 0.000 0.495 406 D N -0.407 120.088 120.400 0.158 0.000 2.228 406 D HA -0.242 4.397 4.640 -0.003 0.000 0.203 406 D C 2.020 178.402 176.300 0.137 0.000 0.988 406 D CA 1.584 55.664 54.000 0.133 0.000 0.864 406 D CB -0.240 40.618 40.800 0.097 0.000 0.928 406 D HN 0.367 nan 8.370 nan 0.000 0.469 407 M N -1.450 118.202 119.600 0.087 0.000 2.299 407 M HA -0.049 4.429 4.480 -0.003 0.000 0.264 407 M C 1.437 177.917 176.300 0.300 0.000 1.095 407 M CA 0.555 55.986 55.300 0.218 0.000 1.165 407 M CB -0.005 32.643 32.600 0.079 0.000 1.349 407 M HN 0.017 nan 8.290 nan 0.000 0.446 408 Y N 0.524 120.818 120.300 -0.009 0.000 2.165 408 Y HA -0.251 4.297 4.550 -0.003 0.000 0.286 408 Y C 2.992 178.853 175.900 -0.066 0.000 1.155 408 Y CA 1.517 59.574 58.100 -0.072 0.000 1.164 408 Y CB -1.622 36.965 38.460 0.212 0.000 0.978 408 Y HN 0.429 nan 8.280 nan 0.000 0.513 409 S N -1.334 114.537 115.700 0.285 0.000 2.423 409 S HA -0.234 4.234 4.470 -0.003 0.000 0.238 409 S C 1.925 176.658 174.600 0.222 0.000 1.028 409 S CA 1.789 60.126 58.200 0.228 0.000 1.000 409 S CB -1.093 62.237 63.200 0.216 0.000 0.797 409 S HN 0.466 nan 8.310 nan 0.000 0.487 410 T N 1.363 116.112 114.554 0.325 0.000 2.833 410 T HA 0.059 4.407 4.350 -0.003 0.000 0.269 410 T C 0.752 175.704 174.700 0.420 0.000 1.054 410 T CA 1.251 63.578 62.100 0.378 0.000 1.135 410 T CB -0.412 68.730 68.868 0.456 0.000 0.869 410 T HN 0.553 nan 8.240 nan 0.000 0.466 411 F N 0.462 120.324 119.950 -0.147 0.000 2.727 411 F HA 0.424 4.949 4.527 -0.003 0.000 0.302 411 F C 1.766 177.458 175.800 -0.180 0.000 1.097 411 F CA -1.120 56.775 58.000 -0.176 0.000 1.330 411 F CB -0.866 37.733 39.000 -0.667 0.000 1.084 411 F HN 0.182 nan 8.300 nan 0.000 0.578 412 G N 1.114 109.954 108.800 0.067 0.000 2.351 412 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.297 412 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.297 412 G C -0.255 174.746 174.900 0.168 0.000 1.054 412 G CA -0.439 44.723 45.100 0.104 0.000 1.123 412 G HN 0.058 nan 8.290 nan 0.000 0.512 413 F N 0.083 120.148 119.950 0.192 0.000 2.412 413 F HA 0.421 4.947 4.527 -0.003 0.000 0.348 413 F C 1.449 177.329 175.800 0.133 0.000 1.102 413 F CA -1.338 56.736 58.000 0.123 0.000 1.196 413 F CB 1.074 40.132 39.000 0.098 0.000 1.144 413 F HN 0.201 nan 8.300 nan 0.000 0.541 414 E N 1.503 121.880 120.200 0.295 0.000 2.110 414 E HA -0.029 4.319 4.350 -0.003 0.000 0.193 414 E C 0.378 177.081 176.600 0.171 0.000 0.950 414 E CA 0.335 56.845 56.400 0.185 0.000 0.840 414 E CB 0.013 29.774 29.700 0.102 0.000 0.809 414 E HN 0.383 nan 8.360 nan 0.000 0.465 415 K N 1.550 122.027 120.400 0.129 0.000 2.273 415 K HA 0.276 4.594 4.320 -0.003 0.000 0.287 415 K C -0.693 176.038 176.600 0.218 0.000 1.089 415 K CA 0.057 56.412 56.287 0.112 0.000 0.909 415 K CB 0.059 32.563 32.500 0.007 0.000 1.123 415 K HN -0.035 nan 8.250 nan 0.000 0.473 416 I N 5.967 126.701 120.570 0.274 0.000 2.583 416 I HA 0.099 4.267 4.170 -0.003 0.000 0.276 416 I C -0.913 175.399 176.117 0.325 0.000 1.089 416 I CA -0.936 60.587 61.300 0.373 0.000 1.103 416 I CB 1.727 40.047 38.000 0.533 0.000 1.209 416 I HN 0.306 nan 8.210 nan 0.000 0.484 417 V N 7.170 127.265 119.914 0.302 0.000 2.483 417 V HA 0.607 4.726 4.120 -0.003 0.000 0.295 417 V C -0.431 175.726 176.094 0.106 0.000 1.035 417 V CA -0.192 62.234 62.300 0.211 0.000 0.896 417 V CB 2.026 33.983 31.823 0.224 0.000 0.986 417 V HN 0.296 nan 8.190 nan 0.000 0.447 418 V N 6.880 126.816 119.914 0.037 0.000 2.644 418 V HA 0.659 4.777 4.120 -0.003 0.000 0.295 418 V C 0.117 176.232 176.094 0.034 0.000 1.053 418 V CA -0.622 61.610 62.300 -0.114 0.000 0.987 418 V CB 1.561 33.269 31.823 -0.191 0.000 1.006 418 V HN 0.983 nan 8.190 nan 0.000 0.472 419 K N 3.321 123.703 120.400 -0.029 0.000 2.477 419 K HA 0.603 4.921 4.320 -0.003 0.000 0.255 419 K C -1.531 175.091 176.600 0.036 0.000 0.952 419 K CA -0.877 55.462 56.287 0.086 0.000 0.826 419 K CB 2.803 35.333 32.500 0.050 0.000 1.331 419 K HN 0.417 nan 8.250 nan 0.000 0.437 420 L N 1.730 123.040 121.223 0.144 0.000 2.488 420 L HA 0.248 4.586 4.340 -0.003 0.000 0.250 420 L C -0.950 175.887 176.870 -0.055 0.000 1.280 420 L CA -0.167 54.673 54.840 -0.001 0.000 0.929 420 L CB 0.700 42.753 42.059 -0.009 0.000 1.200 420 L HN 0.522 nan 8.230 nan 0.000 0.495 421 S N 1.249 116.928 115.700 -0.035 0.000 2.575 421 S HA 0.279 4.748 4.470 -0.003 0.000 0.295 421 S C 0.666 175.238 174.600 -0.046 0.000 1.267 421 S CA 0.390 58.572 58.200 -0.031 0.000 1.074 421 S CB -0.110 63.077 63.200 -0.021 0.000 0.829 421 S HN 0.732 nan 8.310 nan 0.000 0.497 422 T N 0.548 115.065 114.554 -0.061 0.000 2.945 422 T HA 0.482 4.830 4.350 -0.003 0.000 0.286 422 T C 0.045 174.679 174.700 -0.110 0.000 1.025 422 T CA -1.419 60.650 62.100 -0.052 0.000 1.039 422 T CB 0.674 69.472 68.868 -0.116 0.000 1.068 422 T HN 0.663 nan 8.240 nan 0.000 0.497 423 R N 1.069 121.413 120.500 -0.260 0.000 3.752 423 R HA -0.077 4.262 4.340 -0.003 0.000 0.227 423 R C -2.541 173.428 176.300 -0.552 0.000 0.592 423 R CA -0.372 55.138 56.100 -0.984 0.000 0.981 423 R CB -1.358 28.196 30.300 -1.243 0.000 0.973 423 R HN 0.532 nan 8.270 nan 0.000 0.330 424 P HA 0.046 nan 4.420 nan 0.000 0.286 424 P C 0.422 177.599 177.300 -0.204 0.000 1.293 424 P CA -0.271 62.706 63.100 -0.204 0.000 0.770 424 P CB 0.696 32.346 31.700 -0.084 0.000 1.206 425 E N 0.915 121.043 120.200 -0.119 0.000 2.013 425 E HA -0.180 4.168 4.350 -0.003 0.000 0.202 425 E C 0.409 176.958 176.600 -0.085 0.000 1.018 425 E CA 1.807 58.149 56.400 -0.098 0.000 0.834 425 E CB -0.553 29.106 29.700 -0.068 0.000 0.770 425 E HN 0.337 nan 8.360 nan 0.000 0.459 426 K N 2.077 122.453 120.400 -0.039 0.000 2.229 426 K HA 0.158 4.476 4.320 -0.003 0.000 0.247 426 K C 0.032 176.687 176.600 0.092 0.000 1.117 426 K CA -0.415 55.872 56.287 0.001 0.000 1.036 426 K CB 0.606 33.096 32.500 -0.016 0.000 1.654 426 K HN 0.178 nan 8.250 nan 0.000 0.405 427 R N 2.218 122.767 120.500 0.081 0.000 2.603 427 R HA 0.410 4.748 4.340 -0.003 0.000 0.231 427 R C 0.919 177.444 176.300 0.376 0.000 1.263 427 R CA -0.554 55.723 56.100 0.295 0.000 1.102 427 R CB 0.130 30.472 30.300 0.070 0.000 1.527 427 R HN 0.545 nan 8.270 nan 0.000 0.554 428 I N -4.217 116.693 120.570 0.567 0.000 4.442 428 I HA 0.451 4.619 4.170 -0.003 0.000 0.331 428 I C 0.086 176.442 176.117 0.398 0.000 1.364 428 I CA -0.515 61.040 61.300 0.425 0.000 1.207 428 I CB 1.163 39.433 38.000 0.449 0.000 1.298 428 I HN 0.539 nan 8.210 nan 0.000 0.463 429 G N 1.409 110.542 108.800 0.555 0.000 2.489 429 G HA2 0.519 4.477 3.960 -0.003 0.000 0.327 429 G HA3 0.519 4.477 3.960 -0.003 0.000 0.327 429 G C -0.378 174.783 174.900 0.436 0.000 1.189 429 G CA -0.265 45.084 45.100 0.415 0.000 0.962 429 G HN 0.324 nan 8.290 nan 0.000 0.486 430 S N 0.051 115.917 115.700 0.278 0.000 2.572 430 S HA 0.085 4.553 4.470 -0.003 0.000 0.279 430 S C 0.649 175.418 174.600 0.283 0.000 1.341 430 S CA 0.262 58.591 58.200 0.215 0.000 1.043 430 S CB 1.162 64.436 63.200 0.124 0.000 0.887 430 S HN 0.518 nan 8.310 nan 0.000 0.516 431 D N 1.741 122.258 120.400 0.196 0.000 2.126 431 D HA -0.212 4.426 4.640 -0.003 0.000 0.190 431 D C 1.837 178.254 176.300 0.196 0.000 1.001 431 D CA 2.009 56.118 54.000 0.183 0.000 0.841 431 D CB -0.400 40.451 40.800 0.085 0.000 0.949 431 D HN 0.926 nan 8.370 nan 0.000 0.446 432 E N 0.729 121.002 120.200 0.122 0.000 2.136 432 E HA -0.285 4.063 4.350 -0.003 0.000 0.202 432 E C 1.804 178.445 176.600 0.068 0.000 1.019 432 E CA 1.528 57.974 56.400 0.077 0.000 0.819 432 E CB -0.456 29.268 29.700 0.039 0.000 0.739 432 E HN 0.373 nan 8.360 nan 0.000 0.458 433 M N -1.209 118.441 119.600 0.085 0.000 2.064 433 M HA -0.046 4.432 4.480 -0.003 0.000 0.260 433 M C 2.055 178.435 176.300 0.133 0.000 1.073 433 M CA 1.860 57.159 55.300 -0.001 0.000 1.124 433 M CB -0.567 32.042 32.600 0.014 0.000 1.326 433 M HN 0.165 nan 8.290 nan 0.000 0.410 434 W N 1.344 122.709 121.300 0.109 0.000 2.325 434 W HA -0.214 4.444 4.660 -0.003 0.000 0.299 434 W C 1.897 178.469 176.519 0.089 0.000 1.215 434 W CA 1.401 58.815 57.345 0.116 0.000 1.244 434 W CB -0.676 28.826 29.460 0.070 0.000 1.140 434 W HN 0.276 nan 8.180 nan 0.000 0.523 435 D N -0.598 119.974 120.400 0.287 0.000 2.108 435 D HA -0.238 4.400 4.640 -0.003 0.000 0.190 435 D C 2.091 178.484 176.300 0.155 0.000 0.995 435 D CA 1.817 55.925 54.000 0.180 0.000 0.834 435 D CB -0.699 40.174 40.800 0.121 0.000 0.967 435 D HN -0.009 nan 8.370 nan 0.000 0.446 436 R N 0.449 121.022 120.500 0.121 0.000 2.097 436 R HA -0.226 4.112 4.340 -0.003 0.000 0.236 436 R C 2.166 178.596 176.300 0.216 0.000 1.135 436 R CA 1.861 58.034 56.100 0.121 0.000 0.934 436 R CB -0.490 29.820 30.300 0.018 0.000 0.846 436 R HN 0.178 nan 8.270 nan 0.000 0.431 437 A N 1.101 124.122 122.820 0.334 0.000 1.884 437 A HA -0.273 4.045 4.320 -0.003 0.000 0.219 437 A C 2.004 179.637 177.584 0.081 0.000 1.197 437 A CA 2.129 54.315 52.037 0.248 0.000 0.637 437 A CB -0.698 18.348 19.000 0.076 0.000 0.827 437 A HN 0.618 nan 8.150 nan 0.000 0.450 438 E N -0.479 119.792 120.200 0.118 0.000 2.031 438 E HA -0.103 4.245 4.350 -0.003 0.000 0.193 438 E C 2.450 179.081 176.600 0.051 0.000 0.994 438 E CA 0.904 57.345 56.400 0.068 0.000 0.800 438 E CB -0.409 29.354 29.700 0.104 0.000 0.752 438 E HN 0.613 nan 8.360 nan 0.000 0.447 439 A N 2.351 125.227 122.820 0.094 0.000 1.859 439 A HA -0.330 3.988 4.320 -0.003 0.000 0.218 439 A C 1.885 179.516 177.584 0.079 0.000 1.209 439 A CA 2.259 54.356 52.037 0.100 0.000 0.639 439 A CB -0.947 18.115 19.000 0.103 0.000 0.835 439 A HN 0.191 nan 8.150 nan 0.000 0.450 440 D N -0.257 120.190 120.400 0.079 0.000 2.204 440 D HA -0.220 4.418 4.640 -0.003 0.000 0.189 440 D C 1.999 178.308 176.300 0.015 0.000 1.006 440 D CA 1.818 55.852 54.000 0.057 0.000 0.855 440 D CB -0.498 40.345 40.800 0.071 0.000 0.946 440 D HN 0.458 nan 8.370 nan 0.000 0.448 441 L N 0.759 121.970 121.223 -0.019 0.000 1.971 441 L HA -0.258 4.080 4.340 -0.003 0.000 0.215 441 L C 2.758 179.573 176.870 -0.092 0.000 1.072 441 L CA 1.480 56.278 54.840 -0.070 0.000 0.758 441 L CB -0.558 41.439 42.059 -0.104 0.000 0.889 441 L HN 0.012 nan 8.230 nan 0.000 0.433 442 A N -0.224 122.565 122.820 -0.052 0.000 1.873 442 A HA -0.227 4.092 4.320 -0.003 0.000 0.218 442 A C 2.298 179.915 177.584 0.055 0.000 1.193 442 A CA 2.322 54.365 52.037 0.011 0.000 0.629 442 A CB -1.120 18.025 19.000 0.241 0.000 0.826 442 A HN 0.229 nan 8.150 nan 0.000 0.447 443 V N -0.065 119.898 119.914 0.080 0.000 2.278 443 V HA -0.354 3.764 4.120 -0.003 0.000 0.251 443 V C 3.043 179.168 176.094 0.051 0.000 1.062 443 V CA 2.343 64.692 62.300 0.081 0.000 1.038 443 V CB -1.538 30.325 31.823 0.067 0.000 0.646 443 V HN 0.701 nan 8.190 nan 0.000 0.447 444 A N 0.027 122.856 122.820 0.015 0.000 1.849 444 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 444 A C 2.148 179.735 177.584 0.004 0.000 1.202 444 A CA 2.149 54.190 52.037 0.007 0.000 0.629 444 A CB -0.730 18.262 19.000 -0.013 0.000 0.834 444 A HN 0.372 nan 8.150 nan 0.000 0.447 445 L N 0.616 121.792 121.223 -0.078 0.000 1.941 445 L HA -0.276 4.062 4.340 -0.003 0.000 0.224 445 L C 2.725 179.635 176.870 0.067 0.000 1.081 445 L CA 2.728 57.505 54.840 -0.106 0.000 0.784 445 L CB -1.968 39.757 42.059 -0.558 0.000 0.894 445 L HN 0.811 nan 8.230 nan 0.000 0.436 446 E N -0.349 119.951 120.200 0.167 0.000 2.267 446 E HA -0.276 4.073 4.350 -0.003 0.000 0.197 446 E C 1.809 178.483 176.600 0.123 0.000 0.998 446 E CA 1.415 57.944 56.400 0.216 0.000 0.830 446 E CB -0.401 29.452 29.700 0.255 0.000 0.751 446 E HN 0.646 nan 8.360 nan 0.000 0.491 447 E N 0.846 121.101 120.200 0.091 0.000 2.285 447 E HA -0.095 4.254 4.350 -0.003 0.000 0.194 447 E C 0.688 177.325 176.600 0.062 0.000 0.997 447 E CA 0.822 57.262 56.400 0.067 0.000 0.845 447 E CB 0.173 29.906 29.700 0.055 0.000 0.782 447 E HN 0.258 nan 8.360 nan 0.000 0.491 448 N N 0.563 119.306 118.700 0.072 0.000 2.203 448 N HA 0.080 4.818 4.740 -0.003 0.000 0.207 448 N C -0.837 174.712 175.510 0.065 0.000 1.130 448 N CA -0.030 53.060 53.050 0.068 0.000 0.861 448 N CB 0.751 39.293 38.487 0.091 0.000 1.005 448 N HN 0.037 nan 8.380 nan 0.000 0.507 449 N N 0.658 119.407 118.700 0.083 0.000 2.758 449 N HA -0.150 4.588 4.740 -0.003 0.000 0.248 449 N C -1.178 174.393 175.510 0.101 0.000 1.076 449 N CA 0.650 53.751 53.050 0.085 0.000 0.696 449 N CB -0.999 37.516 38.487 0.047 0.000 0.979 449 N HN 0.226 nan 8.380 nan 0.000 0.550 450 I N 0.721 121.383 120.570 0.152 0.000 2.315 450 I HA 0.322 4.490 4.170 -0.003 0.000 0.291 450 I C -1.870 174.433 176.117 0.310 0.000 1.006 450 I CA -2.115 59.294 61.300 0.183 0.000 1.265 450 I CB 0.640 38.747 38.000 0.179 0.000 1.387 450 I HN -0.213 nan 8.210 nan 0.000 0.475 451 P HA 0.408 nan 4.420 nan 0.000 0.275 451 P C -0.839 176.672 177.300 0.352 0.000 1.227 451 P CA 0.113 63.344 63.100 0.219 0.000 0.781 451 P CB 0.674 32.427 31.700 0.088 0.000 0.906 452 F N -1.254 118.704 119.950 0.013 0.000 2.985 452 F HA 0.700 5.225 4.527 -0.003 0.000 0.322 452 F C -1.344 174.469 175.800 0.021 0.000 1.187 452 F CA -1.213 56.798 58.000 0.019 0.000 0.910 452 F CB 1.172 40.192 39.000 0.034 0.000 1.411 452 F HN 0.193 nan 8.300 nan 0.000 0.492 453 E N -0.107 120.222 120.200 0.215 0.000 2.331 453 E HA 0.333 4.681 4.350 -0.003 0.000 0.275 453 E C -2.044 174.779 176.600 0.371 0.000 0.895 453 E CA -1.049 55.404 56.400 0.088 0.000 0.753 453 E CB 2.297 32.021 29.700 0.040 0.000 1.216 453 E HN 0.409 nan 8.360 nan 0.000 0.434 454 Y N 1.423 121.771 120.300 0.080 0.000 2.442 454 Y HA 0.048 4.596 4.550 -0.003 0.000 0.330 454 Y C 1.114 177.045 175.900 0.051 0.000 1.129 454 Y CA -0.436 57.724 58.100 0.100 0.000 1.365 454 Y CB 0.766 39.271 38.460 0.075 0.000 1.233 454 Y HN 0.604 nan 8.280 nan 0.000 0.529 455 Q N 3.197 123.103 119.800 0.177 0.000 2.228 455 Q HA 0.261 4.599 4.340 -0.003 0.000 0.211 455 Q C -0.434 175.596 176.000 0.049 0.000 0.890 455 Q CA -0.054 55.798 55.803 0.082 0.000 0.953 455 Q CB -0.782 27.980 28.738 0.042 0.000 1.053 455 Q HN 0.693 nan 8.270 nan 0.000 0.471 456 L N 0.057 121.328 121.223 0.080 0.000 4.422 456 L HA -0.343 3.995 4.340 -0.003 0.000 0.545 456 L C 1.302 178.167 176.870 -0.009 0.000 1.042 456 L CA 1.168 56.032 54.840 0.040 0.000 0.533 456 L CB -0.704 41.394 42.059 0.065 0.000 0.674 456 L HN 0.614 nan 8.230 nan 0.000 1.072 457 G N 1.354 110.125 108.800 -0.048 0.000 2.199 457 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.254 457 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.254 457 G C 0.147 175.008 174.900 -0.066 0.000 0.982 457 G CA 0.412 45.471 45.100 -0.069 0.000 0.632 457 G HN 0.632 nan 8.290 nan 0.000 0.529 458 E N -0.515 119.657 120.200 -0.046 0.000 2.446 458 E HA 0.671 5.019 4.350 -0.003 0.000 0.251 458 E C 0.643 177.227 176.600 -0.026 0.000 1.087 458 E CA 0.829 57.208 56.400 -0.035 0.000 0.937 458 E CB 1.260 30.948 29.700 -0.021 0.000 1.254 458 E HN 1.698 nan 8.360 nan 0.000 0.479 459 G N -0.530 108.257 108.800 -0.022 0.000 2.650 459 G HA2 0.263 4.221 3.960 -0.003 0.000 0.686 459 G HA3 0.263 4.221 3.960 -0.003 0.000 0.686 459 G C -0.418 174.457 174.900 -0.041 0.000 1.205 459 G CA -0.681 44.408 45.100 -0.019 0.000 0.781 459 G HN 0.740 nan 8.290 nan 0.000 0.648 460 A N 1.043 123.725 122.820 -0.230 0.000 2.603 460 A HA 0.414 4.733 4.320 -0.003 0.000 0.235 460 A C 1.343 178.766 177.584 -0.270 0.000 1.035 460 A CA 1.344 53.023 52.037 -0.597 0.000 0.755 460 A CB -0.320 17.713 19.000 -1.612 0.000 0.954 460 A HN 2.039 nan 8.150 nan 0.000 0.511 461 F N 1.139 121.063 119.950 -0.043 0.000 2.583 461 F HA -0.037 4.488 4.527 -0.003 0.000 0.297 461 F C 0.905 176.897 175.800 0.321 0.000 1.131 461 F CA 0.914 59.015 58.000 0.167 0.000 1.467 461 F CB -1.096 38.015 39.000 0.185 0.000 1.097 461 F HN 0.607 nan 8.300 nan 0.000 0.586 462 Y N -0.848 119.358 120.300 -0.156 0.000 2.612 462 Y HA 0.755 5.303 4.550 -0.003 0.000 0.250 462 Y C 0.472 176.163 175.900 -0.349 0.000 1.175 462 Y CA -0.896 57.117 58.100 -0.144 0.000 1.205 462 Y CB -0.001 38.185 38.460 -0.456 0.000 1.201 462 Y HN 0.167 nan 8.280 nan 0.000 0.532 463 G N 0.477 108.881 108.800 -0.660 0.000 2.358 463 G HA2 0.252 4.210 3.960 -0.003 0.000 0.303 463 G HA3 0.252 4.210 3.960 -0.003 0.000 0.303 463 G C -3.372 171.205 174.900 -0.539 0.000 1.537 463 G CA -1.183 43.241 45.100 -1.126 0.000 0.928 463 G HN -0.117 nan 8.290 nan 0.000 0.656 464 P HA 0.202 nan 4.420 nan 0.000 0.270 464 P C -0.765 176.466 177.300 -0.115 0.000 1.221 464 P CA 0.310 63.418 63.100 0.014 0.000 0.788 464 P CB 0.959 32.649 31.700 -0.018 0.000 0.904 465 K N 1.921 122.274 120.400 -0.078 0.000 2.652 465 K HA 0.365 4.684 4.320 -0.003 0.000 0.249 465 K C -0.638 175.914 176.600 -0.080 0.000 0.986 465 K CA -0.597 55.634 56.287 -0.094 0.000 0.867 465 K CB 0.833 33.273 32.500 -0.099 0.000 1.201 465 K HN 0.346 nan 8.250 nan 0.000 0.450 466 I N 3.731 124.254 120.570 -0.079 0.000 2.471 466 I HA 0.065 4.234 4.170 -0.003 0.000 0.286 466 I C 0.129 176.212 176.117 -0.057 0.000 1.079 466 I CA 0.271 61.502 61.300 -0.116 0.000 1.398 466 I CB 0.849 38.793 38.000 -0.094 0.000 1.403 466 I HN 0.502 nan 8.210 nan 0.000 0.530 467 E N 6.060 126.184 120.200 -0.127 0.000 2.171 467 E HA 0.411 4.760 4.350 -0.003 0.000 0.271 467 E C -1.390 175.119 176.600 -0.153 0.000 0.916 467 E CA -0.643 55.737 56.400 -0.034 0.000 0.774 467 E CB 1.909 31.601 29.700 -0.013 0.000 1.128 467 E HN 0.288 nan 8.360 nan 0.000 0.403 468 F N 1.734 121.693 119.950 0.014 0.000 2.361 468 F HA 0.197 4.722 4.527 -0.003 0.000 0.364 468 F C 0.577 176.424 175.800 0.079 0.000 1.117 468 F CA -0.663 57.367 58.000 0.051 0.000 1.071 468 F CB 1.509 40.516 39.000 0.012 0.000 1.188 468 F HN 0.190 nan 8.300 nan 0.000 0.464 469 T N 3.130 117.786 114.554 0.171 0.000 2.794 469 T HA 0.791 5.140 4.350 -0.003 0.000 0.280 469 T C -0.509 174.211 174.700 0.032 0.000 0.987 469 T CA -0.715 61.410 62.100 0.042 0.000 0.993 469 T CB 1.080 69.906 68.868 -0.070 0.000 0.939 469 T HN 0.419 nan 8.240 nan 0.000 0.449 470 L N 2.298 123.445 121.223 -0.126 0.000 2.322 470 L HA 0.629 4.967 4.340 -0.003 0.000 0.269 470 L C -0.934 175.754 176.870 -0.304 0.000 1.012 470 L CA -1.424 53.319 54.840 -0.161 0.000 0.815 470 L CB 1.719 43.524 42.059 -0.422 0.000 1.295 470 L HN 0.667 nan 8.230 nan 0.000 0.438 471 Y N -0.357 119.887 120.300 -0.093 0.000 2.509 471 Y HA 0.320 4.868 4.550 -0.003 0.000 0.341 471 Y C 0.216 176.120 175.900 0.008 0.000 1.038 471 Y CA -1.076 57.022 58.100 -0.004 0.000 1.089 471 Y CB 1.420 39.866 38.460 -0.024 0.000 1.241 471 Y HN 0.568 nan 8.280 nan 0.000 0.468 472 D N -0.638 119.898 120.400 0.227 0.000 2.541 472 D HA 0.042 4.680 4.640 -0.003 0.000 0.276 472 D C 1.463 177.855 176.300 0.154 0.000 1.190 472 D CA -0.366 53.747 54.000 0.188 0.000 1.095 472 D CB 0.544 41.535 40.800 0.317 0.000 1.173 472 D HN 0.675 nan 8.370 nan 0.000 0.604 473 C N -0.415 118.980 119.300 0.159 0.000 2.349 473 C HA -0.146 4.312 4.460 -0.003 0.000 0.274 473 C C 2.011 177.059 174.990 0.097 0.000 1.178 473 C CA 0.666 59.757 59.018 0.120 0.000 1.769 473 C CB -1.541 26.285 27.740 0.143 0.000 2.047 473 C HN 0.469 nan 8.230 nan 0.000 0.448 474 L N 1.076 122.366 121.223 0.112 0.000 2.888 474 L HA 0.187 4.525 4.340 -0.003 0.000 0.237 474 L C 0.540 177.454 176.870 0.073 0.000 1.288 474 L CA 0.498 55.382 54.840 0.073 0.000 1.110 474 L CB -1.176 40.919 42.059 0.059 0.000 1.441 474 L HN 0.452 nan 8.230 nan 0.000 0.474 475 D N 1.694 122.156 120.400 0.103 0.000 2.706 475 D HA -0.224 4.415 4.640 -0.003 0.000 0.230 475 D C 0.411 176.837 176.300 0.210 0.000 1.184 475 D CA 0.790 54.881 54.000 0.152 0.000 0.628 475 D CB -0.101 40.729 40.800 0.050 0.000 1.019 475 D HN 0.394 nan 8.370 nan 0.000 0.415 476 R N -0.019 120.551 120.500 0.116 0.000 2.404 476 R HA 0.686 5.025 4.340 -0.003 0.000 0.291 476 R C 0.301 176.432 176.300 -0.281 0.000 1.025 476 R CA -0.283 55.760 56.100 -0.096 0.000 0.991 476 R CB 1.372 31.514 30.300 -0.263 0.000 1.053 476 R HN 0.198 nan 8.270 nan 0.000 0.479 477 A N 2.567 125.109 122.820 -0.463 0.000 2.354 477 A HA 0.355 4.673 4.320 -0.003 0.000 0.269 477 A C -1.225 175.933 177.584 -0.710 0.000 1.109 477 A CA -0.142 51.390 52.037 -0.841 0.000 0.800 477 A CB 0.197 18.904 19.000 -0.489 0.000 1.045 477 A HN 0.750 nan 8.150 nan 0.000 0.489 478 W N 0.535 121.548 121.300 -0.478 0.000 3.042 478 W HA 0.385 5.043 4.660 -0.003 0.000 0.337 478 W C -0.007 176.376 176.519 -0.226 0.000 1.086 478 W CA -0.479 56.701 57.345 -0.275 0.000 1.236 478 W CB 1.634 30.950 29.460 -0.240 0.000 1.381 478 W HN 0.774 nan 8.180 nan 0.000 0.472 479 Q N 2.634 122.527 119.800 0.155 0.000 2.293 479 Q HA 0.255 4.594 4.340 -0.003 0.000 0.263 479 Q C -0.136 175.918 176.000 0.091 0.000 1.002 479 Q CA 0.347 56.205 55.803 0.090 0.000 0.910 479 Q CB 0.912 29.693 28.738 0.071 0.000 1.185 479 Q HN 0.801 nan 8.270 nan 0.000 0.401 480 C N 2.608 121.977 119.300 0.116 0.000 3.030 480 C HA 0.431 4.889 4.460 -0.003 0.000 0.232 480 C C 1.161 176.256 174.990 0.175 0.000 2.248 480 C CA 0.278 59.372 59.018 0.127 0.000 1.528 480 C CB -0.321 27.493 27.740 0.124 0.000 1.255 480 C HN 0.988 nan 8.230 nan 0.000 0.775 481 G N 0.033 108.999 108.800 0.275 0.000 2.634 481 G HA2 0.475 4.434 3.960 -0.003 0.000 0.255 481 G HA3 0.475 4.434 3.960 -0.003 0.000 0.255 481 G C -0.587 174.430 174.900 0.194 0.000 1.205 481 G CA 0.673 45.844 45.100 0.118 0.000 0.884 481 G HN 0.567 nan 8.290 nan 0.000 0.549 482 T N -1.787 112.831 114.554 0.107 0.000 3.343 482 T HA 0.376 4.724 4.350 -0.003 0.000 0.383 482 T C -1.662 173.081 174.700 0.071 0.000 1.615 482 T CA -0.482 61.712 62.100 0.157 0.000 1.153 482 T CB 1.229 70.153 68.868 0.093 0.000 1.434 482 T HN 0.696 nan 8.240 nan 0.000 0.476 483 V N 5.380 125.351 119.914 0.095 0.000 2.443 483 V HA 0.562 4.681 4.120 -0.003 0.000 0.293 483 V C -0.498 175.593 176.094 -0.005 0.000 1.021 483 V CA -0.643 61.678 62.300 0.035 0.000 0.848 483 V CB 1.729 33.584 31.823 0.052 0.000 0.998 483 V HN 0.910 nan 8.190 nan 0.000 0.424 484 Q N 3.770 123.565 119.800 -0.008 0.000 2.337 484 Q HA 0.635 4.973 4.340 -0.003 0.000 0.266 484 Q C -1.206 174.754 176.000 -0.068 0.000 1.023 484 Q CA -0.890 54.872 55.803 -0.068 0.000 0.829 484 Q CB 3.046 31.718 28.738 -0.110 0.000 1.306 484 Q HN 0.545 nan 8.270 nan 0.000 0.449 485 L N 2.753 123.860 121.223 -0.194 0.000 2.264 485 L HA 0.314 4.652 4.340 -0.003 0.000 0.287 485 L C -1.020 175.587 176.870 -0.438 0.000 1.039 485 L CA -0.062 54.584 54.840 -0.323 0.000 0.829 485 L CB 0.735 42.563 42.059 -0.385 0.000 1.211 485 L HN 0.526 nan 8.230 nan 0.000 0.427 486 D N 3.296 123.525 120.400 -0.285 0.000 2.249 486 D HA 0.142 4.780 4.640 -0.003 0.000 0.246 486 D C 0.108 176.223 176.300 -0.309 0.000 1.114 486 D CA -0.019 53.882 54.000 -0.166 0.000 0.854 486 D CB 0.970 41.896 40.800 0.210 0.000 1.132 486 D HN 0.410 nan 8.370 nan 0.000 0.461 487 F N 1.111 121.018 119.950 -0.072 0.000 2.752 487 F HA 0.114 4.639 4.527 -0.003 0.000 0.310 487 F C 2.131 177.939 175.800 0.014 0.000 1.097 487 F CA -0.132 57.841 58.000 -0.046 0.000 1.238 487 F CB 0.275 39.212 39.000 -0.104 0.000 1.061 487 F HN 0.248 nan 8.300 nan 0.000 0.591 488 S N 0.428 116.250 115.700 0.204 0.000 2.297 488 S HA 0.033 4.501 4.470 -0.003 0.000 0.200 488 S C 2.095 176.802 174.600 0.178 0.000 1.011 488 S CA 0.375 58.694 58.200 0.199 0.000 0.938 488 S CB -0.637 62.703 63.200 0.232 0.000 0.924 488 S HN 0.116 nan 8.310 nan 0.000 0.504 489 L N 2.599 123.924 121.223 0.171 0.000 2.125 489 L HA -0.233 4.105 4.340 -0.003 0.000 0.234 489 L C -0.588 176.354 176.870 0.121 0.000 1.110 489 L CA 1.911 56.831 54.840 0.133 0.000 0.832 489 L CB -2.407 39.696 42.059 0.072 0.000 0.922 489 L HN 0.306 nan 8.230 nan 0.000 0.449 490 P HA -0.233 nan 4.420 nan 0.000 0.217 490 P C 1.729 179.114 177.300 0.142 0.000 1.151 490 P CA 2.457 65.644 63.100 0.146 0.000 0.849 490 P CB -0.044 31.751 31.700 0.159 0.000 0.787 491 S N -0.547 115.236 115.700 0.138 0.000 2.388 491 S HA -0.032 4.436 4.470 -0.003 0.000 0.223 491 S C 2.180 176.843 174.600 0.105 0.000 1.034 491 S CA 0.140 58.412 58.200 0.119 0.000 0.963 491 S CB -0.715 62.554 63.200 0.116 0.000 0.827 491 S HN -0.056 nan 8.310 nan 0.000 0.481 492 R N 0.899 121.469 120.500 0.116 0.000 2.119 492 R HA -0.030 4.308 4.340 -0.003 0.000 0.246 492 R C 1.497 177.845 176.300 0.081 0.000 1.146 492 R CA 1.554 57.720 56.100 0.109 0.000 0.962 492 R CB -0.752 29.632 30.300 0.141 0.000 0.863 492 R HN 0.491 nan 8.270 nan 0.000 0.442 493 L N 1.774 123.042 121.223 0.076 0.000 2.791 493 L HA 0.131 4.469 4.340 -0.003 0.000 0.239 493 L C -0.100 176.804 176.870 0.057 0.000 1.203 493 L CA -0.274 54.594 54.840 0.047 0.000 1.002 493 L CB -0.114 41.963 42.059 0.030 0.000 1.295 493 L HN 0.094 nan 8.230 nan 0.000 0.504 494 S N 0.305 116.047 115.700 0.070 0.000 3.272 494 S HA -0.128 4.341 4.470 -0.003 0.000 0.355 494 S C 0.166 174.820 174.600 0.089 0.000 0.875 494 S CA 0.348 58.591 58.200 0.072 0.000 1.357 494 S CB -1.381 61.846 63.200 0.045 0.000 1.069 494 S HN 0.513 nan 8.310 nan 0.000 0.561 495 A N 2.165 125.069 122.820 0.140 0.000 2.350 495 A HA 0.998 5.316 4.320 -0.003 0.000 0.318 495 A C 0.302 178.027 177.584 0.235 0.000 1.132 495 A CA -0.154 52.017 52.037 0.223 0.000 0.811 495 A CB 1.847 21.030 19.000 0.305 0.000 1.313 495 A HN 2.244 nan 8.150 nan 0.000 0.454 496 S N -0.921 114.954 115.700 0.293 0.000 2.597 496 S HA 0.648 5.117 4.470 -0.003 0.000 0.274 496 S C -1.060 173.704 174.600 0.273 0.000 1.132 496 S CA -0.557 57.787 58.200 0.241 0.000 0.835 496 S CB 0.343 63.587 63.200 0.074 0.000 1.092 496 S HN 1.906 nan 8.310 nan 0.000 0.457 497 Y N -0.949 119.425 120.300 0.123 0.000 2.665 497 Y HA 0.893 5.442 4.550 -0.003 0.000 0.336 497 Y C -1.219 174.726 175.900 0.075 0.000 1.085 497 Y CA -1.695 56.458 58.100 0.089 0.000 1.096 497 Y CB 0.595 39.148 38.460 0.155 0.000 1.301 497 Y HN 0.573 nan 8.280 nan 0.000 0.493 498 V N 2.188 122.177 119.914 0.126 0.000 2.370 498 V HA 0.695 4.814 4.120 -0.003 0.000 0.283 498 V C 0.662 176.914 176.094 0.263 0.000 1.023 498 V CA -0.240 62.093 62.300 0.055 0.000 0.857 498 V CB 0.558 32.400 31.823 0.031 0.000 0.985 498 V HN 1.134 nan 8.190 nan 0.000 0.443 499 G N 2.768 111.674 108.800 0.176 0.000 2.563 499 G HA2 0.374 4.332 3.960 -0.003 0.000 0.283 499 G HA3 0.374 4.332 3.960 -0.003 0.000 0.283 499 G C 0.420 175.533 174.900 0.354 0.000 1.309 499 G CA -0.271 45.027 45.100 0.330 0.000 1.022 499 G HN 0.745 nan 8.290 nan 0.000 0.501 500 E N 0.106 120.422 120.200 0.193 0.000 2.204 500 E HA -0.068 4.280 4.350 -0.003 0.000 0.194 500 E C 1.758 178.421 176.600 0.105 0.000 0.989 500 E CA 1.137 57.652 56.400 0.192 0.000 0.824 500 E CB 0.059 29.777 29.700 0.029 0.000 0.756 500 E HN 0.617 nan 8.360 nan 0.000 0.477 501 D N 0.413 120.849 120.400 0.060 0.000 2.368 501 D HA -0.130 4.508 4.640 -0.003 0.000 0.250 501 D C -0.123 176.197 176.300 0.032 0.000 1.142 501 D CA 0.211 54.230 54.000 0.031 0.000 0.925 501 D CB -0.720 40.085 40.800 0.009 0.000 0.896 501 D HN 0.022 nan 8.370 nan 0.000 0.525 502 N N 0.573 119.309 118.700 0.059 0.000 2.701 502 N HA -0.207 4.531 4.740 -0.003 0.000 0.252 502 N C -1.073 174.442 175.510 0.009 0.000 1.002 502 N CA 0.750 53.824 53.050 0.039 0.000 0.758 502 N CB -0.439 38.064 38.487 0.026 0.000 0.937 502 N HN 0.342 nan 8.380 nan 0.000 0.538 503 E N 0.190 120.388 120.200 -0.003 0.000 2.256 503 E HA 0.334 4.683 4.350 -0.003 0.000 0.267 503 E C -0.106 176.436 176.600 -0.098 0.000 0.892 503 E CA -0.780 55.595 56.400 -0.041 0.000 0.775 503 E CB 1.037 30.714 29.700 -0.039 0.000 1.207 503 E HN 0.132 nan 8.360 nan 0.000 0.420 504 R N 2.050 122.493 120.500 -0.095 0.000 2.370 504 R HA 0.211 4.549 4.340 -0.003 0.000 0.309 504 R C -0.039 176.149 176.300 -0.187 0.000 1.059 504 R CA 0.273 56.297 56.100 -0.126 0.000 0.981 504 R CB 0.307 30.567 30.300 -0.067 0.000 0.972 504 R HN 0.292 nan 8.270 nan 0.000 0.437 505 K N 2.066 122.259 120.400 -0.345 0.000 2.482 505 K HA 0.294 4.612 4.320 -0.003 0.000 0.251 505 K C -0.697 175.789 176.600 -0.191 0.000 0.936 505 K CA -0.893 55.176 56.287 -0.363 0.000 0.791 505 K CB 2.783 34.871 32.500 -0.687 0.000 1.213 505 K HN 0.159 nan 8.250 nan 0.000 0.428 506 V N 4.675 124.616 119.914 0.045 0.000 2.583 506 V HA 0.167 4.285 4.120 -0.003 0.000 0.287 506 V C -1.612 174.694 176.094 0.353 0.000 1.051 506 V CA -1.221 61.193 62.300 0.190 0.000 1.010 506 V CB 0.822 32.737 31.823 0.153 0.000 0.988 506 V HN 0.683 nan 8.190 nan 0.000 0.478 507 P HA 0.292 nan 4.420 nan 0.000 0.276 507 P C -0.810 176.629 177.300 0.232 0.000 1.252 507 P CA -0.241 63.078 63.100 0.364 0.000 0.802 507 P CB 1.217 33.056 31.700 0.232 0.000 1.035 508 V N 1.823 121.832 119.914 0.158 0.000 2.644 508 V HA 0.420 4.538 4.120 -0.003 0.000 0.295 508 V C 0.568 176.623 176.094 -0.065 0.000 1.053 508 V CA -0.443 61.913 62.300 0.092 0.000 0.987 508 V CB 0.983 32.855 31.823 0.082 0.000 1.006 508 V HN 0.599 nan 8.190 nan 0.000 0.472 509 M N 4.965 124.469 119.600 -0.161 0.000 2.259 509 M HA 0.598 5.076 4.480 -0.003 0.000 0.304 509 M C -1.557 174.574 176.300 -0.282 0.000 1.019 509 M CA -0.351 54.758 55.300 -0.319 0.000 0.922 509 M CB 1.397 33.787 32.600 -0.350 0.000 1.600 509 M HN 0.537 nan 8.290 nan 0.000 0.433 510 I N 4.992 125.372 120.570 -0.316 0.000 2.339 510 I HA 0.332 4.500 4.170 -0.003 0.000 0.290 510 I C -0.182 175.804 176.117 -0.219 0.000 0.994 510 I CA -0.706 60.477 61.300 -0.196 0.000 1.191 510 I CB 1.000 38.896 38.000 -0.173 0.000 1.343 510 I HN 0.634 nan 8.210 nan 0.000 0.458 511 H N 7.077 126.077 119.070 -0.116 0.000 2.481 511 H HA 0.582 5.136 4.556 -0.003 0.000 0.339 511 H C -0.257 174.962 175.328 -0.183 0.000 1.131 511 H CA -0.596 55.343 56.048 -0.183 0.000 1.301 511 H CB 1.696 31.476 29.762 0.030 0.000 1.476 511 H HN 0.449 nan 8.280 nan 0.000 0.529 512 R N 1.216 121.634 120.500 -0.137 0.000 2.736 512 R HA 0.452 4.790 4.340 -0.003 0.000 0.250 512 R C -2.455 173.772 176.300 -0.120 0.000 1.098 512 R CA -0.623 55.423 56.100 -0.090 0.000 0.978 512 R CB 0.828 31.081 30.300 -0.079 0.000 1.263 512 R HN 0.685 nan 8.270 nan 0.000 0.460 513 A N 4.476 127.235 122.820 -0.101 0.000 2.375 513 A HA 0.586 4.904 4.320 -0.003 0.000 0.295 513 A C 0.056 177.547 177.584 -0.155 0.000 1.066 513 A CA -0.668 51.298 52.037 -0.119 0.000 0.722 513 A CB 0.983 19.949 19.000 -0.057 0.000 1.206 513 A HN 0.534 nan 8.150 nan 0.000 0.435 514 I N 1.954 122.393 120.570 -0.217 0.000 2.185 514 I HA -0.082 4.087 4.170 -0.003 0.000 0.235 514 I C 2.285 178.365 176.117 -0.061 0.000 1.069 514 I CA 1.209 62.363 61.300 -0.243 0.000 1.354 514 I CB -0.383 37.435 38.000 -0.304 0.000 1.093 514 I HN 0.759 nan 8.210 nan 0.000 0.411 515 L N -0.487 120.648 121.223 -0.146 0.000 2.191 515 L HA -0.034 4.304 4.340 -0.003 0.000 0.212 515 L C 1.948 178.850 176.870 0.053 0.000 1.103 515 L CA 1.130 55.871 54.840 -0.165 0.000 0.769 515 L CB -1.023 40.660 42.059 -0.628 0.000 0.908 515 L HN 0.629 nan 8.230 nan 0.000 0.438 516 G N -0.510 108.272 108.800 -0.031 0.000 4.677 516 G HA2 -0.304 3.655 3.960 -0.003 0.000 0.215 516 G HA3 -0.304 3.655 3.960 -0.003 0.000 0.215 516 G C 0.341 175.227 174.900 -0.024 0.000 1.506 516 G CA 0.174 45.276 45.100 0.003 0.000 1.016 516 G HN 0.424 nan 8.290 nan 0.000 0.653 517 S N -0.198 115.479 115.700 -0.039 0.000 2.575 517 S HA 0.618 5.086 4.470 -0.003 0.000 0.278 517 S C 1.273 175.822 174.600 -0.085 0.000 1.139 517 S CA 0.388 58.572 58.200 -0.027 0.000 0.954 517 S CB 1.271 64.406 63.200 -0.108 0.000 1.054 517 S HN 0.402 nan 8.310 nan 0.000 0.483 518 M N 3.012 122.504 119.600 -0.181 0.000 2.073 518 M HA -0.086 4.392 4.480 -0.003 0.000 0.258 518 M C 2.057 178.223 176.300 -0.224 0.000 1.070 518 M CA 1.911 56.943 55.300 -0.448 0.000 1.103 518 M CB -1.526 30.447 32.600 -1.045 0.000 1.321 518 M HN 0.851 nan 8.290 nan 0.000 0.405 519 E N -0.341 119.875 120.200 0.026 0.000 2.031 519 E HA -0.221 4.128 4.350 -0.003 0.000 0.193 519 E C 2.112 178.704 176.600 -0.014 0.000 0.994 519 E CA 1.259 57.777 56.400 0.197 0.000 0.800 519 E CB -0.851 29.011 29.700 0.269 0.000 0.752 519 E HN 0.529 nan 8.360 nan 0.000 0.447 520 R N 0.132 120.566 120.500 -0.110 0.000 2.097 520 R HA -0.176 4.162 4.340 -0.003 0.000 0.236 520 R C 2.423 178.608 176.300 -0.193 0.000 1.135 520 R CA 1.727 57.673 56.100 -0.258 0.000 0.934 520 R CB -0.574 29.551 30.300 -0.292 0.000 0.846 520 R HN 0.172 nan 8.270 nan 0.000 0.431 521 F N 1.130 120.949 119.950 -0.218 0.000 2.161 521 F HA -0.186 4.339 4.527 -0.002 0.000 0.300 521 F C 2.018 177.765 175.800 -0.089 0.000 1.089 521 F CA 1.430 59.334 58.000 -0.161 0.000 1.282 521 F CB -0.150 38.766 39.000 -0.140 0.000 1.010 521 F HN 0.084 nan 8.300 nan 0.000 0.485 522 I N -0.352 120.319 120.570 0.168 0.000 2.179 522 I HA -0.265 3.903 4.170 -0.003 0.000 0.242 522 I C 2.716 178.869 176.117 0.060 0.000 1.088 522 I CA 1.440 62.834 61.300 0.156 0.000 1.357 522 I CB -1.227 36.874 38.000 0.169 0.000 1.051 522 I HN 0.289 nan 8.210 nan 0.000 0.409 523 G N 1.551 110.271 108.800 -0.132 0.000 2.529 523 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.219 523 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.219 523 G C 1.484 176.208 174.900 -0.294 0.000 1.177 523 G CA 0.768 45.619 45.100 -0.415 0.000 0.773 523 G HN 0.213 nan 8.290 nan 0.000 0.573 524 I N 1.012 121.395 120.570 -0.311 0.000 2.208 524 I HA -0.096 4.073 4.170 -0.003 0.000 0.245 524 I C 2.899 178.979 176.117 -0.061 0.000 1.097 524 I CA 0.653 61.792 61.300 -0.268 0.000 1.363 524 I CB -1.279 36.418 38.000 -0.505 0.000 1.051 524 I HN 0.172 nan 8.210 nan 0.000 0.413 525 L N 0.088 121.337 121.223 0.044 0.000 2.046 525 L HA -0.234 4.104 4.340 -0.003 0.000 0.208 525 L C 2.574 179.688 176.870 0.406 0.000 1.077 525 L CA 1.812 56.872 54.840 0.368 0.000 0.747 525 L CB -1.109 41.180 42.059 0.382 0.000 0.896 525 L HN 0.285 nan 8.230 nan 0.000 0.432 526 T N -1.147 113.610 114.554 0.338 0.000 2.622 526 T HA -0.196 4.152 4.350 -0.003 0.000 0.266 526 T C 1.687 176.483 174.700 0.160 0.000 1.047 526 T CA 1.263 63.516 62.100 0.256 0.000 1.159 526 T CB -0.325 68.761 68.868 0.364 0.000 0.863 526 T HN 0.299 nan 8.240 nan 0.000 0.422 527 E N 1.127 121.423 120.200 0.160 0.000 2.055 527 E HA -0.235 4.113 4.350 -0.003 0.000 0.209 527 E C 2.110 178.763 176.600 0.088 0.000 1.036 527 E CA 1.757 58.235 56.400 0.130 0.000 0.849 527 E CB -0.476 29.287 29.700 0.104 0.000 0.767 527 E HN 0.658 nan 8.360 nan 0.000 0.461 528 E N 0.093 120.347 120.200 0.090 0.000 1.963 528 E HA -0.209 4.139 4.350 -0.003 0.000 0.215 528 E C 1.923 178.488 176.600 -0.059 0.000 0.993 528 E CA 1.746 58.145 56.400 -0.002 0.000 0.880 528 E CB -0.420 29.284 29.700 0.006 0.000 0.811 528 E HN 0.131 nan 8.360 nan 0.000 0.539 529 F N 0.601 120.544 119.950 -0.012 0.000 2.257 529 F HA -0.136 4.389 4.527 -0.003 0.000 0.302 529 F C 1.474 177.241 175.800 -0.055 0.000 1.056 529 F CA 0.955 58.917 58.000 -0.064 0.000 1.353 529 F CB -0.951 37.963 39.000 -0.143 0.000 1.064 529 F HN 0.310 nan 8.300 nan 0.000 0.520 530 A N 0.103 122.973 122.820 0.084 0.000 2.475 530 A HA 0.140 4.458 4.320 -0.003 0.000 0.295 530 A C 1.549 179.222 177.584 0.149 0.000 1.457 530 A CA 0.909 52.997 52.037 0.085 0.000 0.734 530 A CB -1.816 17.224 19.000 0.066 0.000 1.118 530 A HN 1.781 nan 8.150 nan 0.000 0.400 531 G N -2.066 106.609 108.800 -0.209 0.000 2.184 531 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.264 531 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.264 531 G C 0.117 174.702 174.900 -0.526 0.000 0.975 531 G CA 0.735 45.602 45.100 -0.389 0.000 0.642 531 G HN 1.516 nan 8.290 nan 0.000 0.536 532 F N 1.409 121.118 119.950 -0.401 0.000 2.899 532 F HA 0.558 5.083 4.527 -0.003 0.000 0.308 532 F C 0.785 176.486 175.800 -0.164 0.000 1.221 532 F CA -1.836 56.056 58.000 -0.180 0.000 1.265 532 F CB -0.465 38.514 39.000 -0.036 0.000 1.253 532 F HN 0.015 nan 8.300 nan 0.000 0.534 533 F N 1.467 121.372 119.950 -0.075 0.000 2.629 533 F HA 0.119 4.645 4.527 -0.003 0.000 0.369 533 F C -1.575 174.002 175.800 -0.373 0.000 1.125 533 F CA -1.942 55.800 58.000 -0.429 0.000 1.330 533 F CB -0.482 38.260 39.000 -0.430 0.000 1.071 533 F HN 0.072 nan 8.300 nan 0.000 0.595 534 P HA 0.027 nan 4.420 nan 0.000 0.270 534 P C 0.864 178.061 177.300 -0.172 0.000 1.223 534 P CA 0.182 63.179 63.100 -0.173 0.000 0.785 534 P CB 0.459 32.062 31.700 -0.162 0.000 0.923 535 T N 0.706 115.265 114.554 0.008 0.000 2.620 535 T HA -0.211 4.137 4.350 -0.003 0.000 0.267 535 T C 1.430 176.164 174.700 0.056 0.000 1.044 535 T CA 1.879 64.014 62.100 0.057 0.000 1.161 535 T CB -0.805 68.174 68.868 0.185 0.000 0.862 535 T HN 0.644 nan 8.240 nan 0.000 0.438 536 W N 1.040 122.304 121.300 -0.060 0.000 2.350 536 W HA 0.035 4.693 4.660 -0.003 0.000 0.289 536 W C 1.392 177.832 176.519 -0.132 0.000 1.215 536 W CA 0.448 57.742 57.345 -0.086 0.000 1.236 536 W CB -1.094 28.303 29.460 -0.105 0.000 1.130 536 W HN 0.261 nan 8.180 nan 0.000 0.541 537 L N 1.296 121.981 121.223 -0.896 0.000 2.607 537 L HA 0.350 4.688 4.340 -0.003 0.000 0.228 537 L C 1.384 177.907 176.870 -0.578 0.000 1.123 537 L CA -0.101 54.116 54.840 -1.039 0.000 0.890 537 L CB -0.429 40.664 42.059 -1.610 0.000 1.103 537 L HN -0.113 nan 8.230 nan 0.000 0.468 538 A N 0.349 122.974 122.820 -0.324 0.000 2.451 538 A HA 0.252 4.570 4.320 -0.003 0.000 0.266 538 A C -1.619 175.874 177.584 -0.152 0.000 1.119 538 A CA -1.065 50.868 52.037 -0.173 0.000 0.786 538 A CB 0.081 19.033 19.000 -0.080 0.000 1.061 538 A HN 0.029 nan 8.150 nan 0.000 0.503 539 P HA -0.120 nan 4.420 nan 0.000 0.216 539 P C 0.059 177.334 177.300 -0.042 0.000 1.154 539 P CA 1.242 64.287 63.100 -0.092 0.000 0.865 539 P CB 0.162 31.831 31.700 -0.051 0.000 0.789 540 V N -0.846 119.048 119.914 -0.033 0.000 2.588 540 V HA 0.158 4.276 4.120 -0.003 0.000 0.304 540 V C 0.759 176.837 176.094 -0.027 0.000 1.042 540 V CA -0.282 62.002 62.300 -0.028 0.000 0.877 540 V CB 1.890 33.691 31.823 -0.036 0.000 0.996 540 V HN -0.084 nan 8.190 nan 0.000 0.425 541 Q N 2.451 122.248 119.800 -0.005 0.000 2.324 541 Q HA 0.284 4.623 4.340 -0.003 0.000 0.207 541 Q C -0.168 175.876 176.000 0.075 0.000 0.928 541 Q CA 0.693 56.518 55.803 0.036 0.000 0.890 541 Q CB 1.121 29.899 28.738 0.065 0.000 1.001 541 Q HN 0.584 nan 8.270 nan 0.000 0.517 542 V N 0.101 120.035 119.914 0.034 0.000 3.130 542 V HA 0.497 4.615 4.120 -0.003 0.000 0.310 542 V C -0.935 175.128 176.094 -0.052 0.000 1.158 542 V CA -0.898 61.424 62.300 0.037 0.000 1.029 542 V CB 2.625 34.473 31.823 0.041 0.000 1.057 542 V HN -0.173 nan 8.190 nan 0.000 0.436 543 V N 3.113 122.985 119.914 -0.070 0.000 2.668 543 V HA 0.539 4.657 4.120 -0.003 0.000 0.304 543 V C -0.906 175.142 176.094 -0.076 0.000 1.071 543 V CA -0.271 61.936 62.300 -0.155 0.000 0.894 543 V CB 1.948 33.538 31.823 -0.388 0.000 1.008 543 V HN 0.679 nan 8.190 nan 0.000 0.425 544 I N 6.159 126.689 120.570 -0.067 0.000 2.433 544 I HA 0.649 4.818 4.170 -0.003 0.000 0.292 544 I C -0.239 175.866 176.117 -0.019 0.000 1.001 544 I CA -0.471 60.803 61.300 -0.043 0.000 1.119 544 I CB 1.722 39.678 38.000 -0.074 0.000 1.289 544 I HN 0.647 nan 8.210 nan 0.000 0.438 545 M N 5.025 124.632 119.600 0.011 0.000 2.501 545 M HA 0.542 5.020 4.480 -0.003 0.000 0.293 545 M C -1.552 174.772 176.300 0.041 0.000 1.192 545 M CA -0.834 54.487 55.300 0.035 0.000 0.886 545 M CB 2.357 35.001 32.600 0.073 0.000 1.710 545 M HN 0.440 nan 8.290 nan 0.000 0.457 546 N N 2.577 121.302 118.700 0.043 0.000 2.508 546 N HA 0.424 5.162 4.740 -0.003 0.000 0.285 546 N C 0.056 175.598 175.510 0.053 0.000 1.144 546 N CA -0.622 52.462 53.050 0.056 0.000 0.978 546 N CB 2.034 40.553 38.487 0.053 0.000 1.180 546 N HN 0.963 nan 8.380 nan 0.000 0.484 547 I N -0.831 119.774 120.570 0.057 0.000 2.585 547 I HA -0.062 4.107 4.170 -0.003 0.000 0.254 547 I C 1.263 177.406 176.117 0.043 0.000 1.129 547 I CA 0.861 62.191 61.300 0.051 0.000 1.455 547 I CB 0.034 38.065 38.000 0.051 0.000 1.111 547 I HN 0.646 nan 8.210 nan 0.000 0.433 548 T N -1.176 113.403 114.554 0.042 0.000 2.887 548 T HA 0.193 4.541 4.350 -0.003 0.000 0.292 548 T C -0.327 174.393 174.700 0.034 0.000 1.087 548 T CA -0.585 61.535 62.100 0.034 0.000 1.009 548 T CB 1.560 70.446 68.868 0.030 0.000 1.203 548 T HN -0.049 nan 8.240 nan 0.000 0.518 549 D N 1.019 121.436 120.400 0.027 0.000 2.407 549 D HA 0.076 4.715 4.640 -0.003 0.000 0.234 549 D C 1.494 177.812 176.300 0.029 0.000 1.029 549 D CA 0.653 54.668 54.000 0.026 0.000 0.937 549 D CB 0.107 40.919 40.800 0.020 0.000 0.882 549 D HN 0.321 nan 8.370 nan 0.000 0.531 550 S N 0.608 116.327 115.700 0.033 0.000 2.294 550 S HA -0.107 4.362 4.470 -0.003 0.000 0.203 550 S C 1.569 176.200 174.600 0.052 0.000 1.022 550 S CA 0.361 58.582 58.200 0.034 0.000 0.955 550 S CB -0.296 62.920 63.200 0.026 0.000 0.943 550 S HN 0.166 nan 8.310 nan 0.000 0.472 551 Q N 2.423 122.264 119.800 0.069 0.000 2.576 551 Q HA -0.017 4.322 4.340 -0.003 0.000 0.218 551 Q C 1.886 177.964 176.000 0.130 0.000 0.983 551 Q CA 0.846 56.724 55.803 0.125 0.000 0.920 551 Q CB -0.915 27.917 28.738 0.157 0.000 0.973 551 Q HN 0.641 nan 8.270 nan 0.000 0.528 552 S N 0.112 115.859 115.700 0.078 0.000 2.419 552 S HA -0.291 4.177 4.470 -0.003 0.000 0.235 552 S C 1.841 176.475 174.600 0.056 0.000 1.019 552 S CA 1.329 59.562 58.200 0.056 0.000 0.982 552 S CB -0.130 63.092 63.200 0.037 0.000 0.789 552 S HN 0.579 nan 8.310 nan 0.000 0.490 553 E N -0.062 120.183 120.200 0.075 0.000 2.112 553 E HA -0.136 4.212 4.350 -0.003 0.000 0.190 553 E C 1.855 178.517 176.600 0.104 0.000 0.979 553 E CA 0.669 57.111 56.400 0.071 0.000 0.814 553 E CB -0.301 29.439 29.700 0.068 0.000 0.762 553 E HN 0.679 nan 8.360 nan 0.000 0.460 554 Y N 0.779 121.082 120.300 0.005 0.000 2.483 554 Y HA -0.129 4.419 4.550 -0.003 0.000 0.291 554 Y C 1.667 177.570 175.900 0.004 0.000 1.143 554 Y CA 0.770 58.873 58.100 0.004 0.000 1.289 554 Y CB -0.000 38.463 38.460 0.005 0.000 0.983 554 Y HN -0.087 nan 8.280 nan 0.000 0.556 555 V N 0.269 120.142 119.914 -0.068 0.000 2.379 555 V HA -0.249 3.870 4.120 -0.003 0.000 0.243 555 V C 1.873 177.897 176.094 -0.117 0.000 1.035 555 V CA 2.057 64.271 62.300 -0.144 0.000 1.035 555 V CB -0.592 31.204 31.823 -0.045 0.000 0.673 555 V HN 0.414 nan 8.190 nan 0.000 0.457 556 N N -0.007 118.661 118.700 -0.053 0.000 2.205 556 N HA -0.247 4.491 4.740 -0.003 0.000 0.186 556 N C 1.806 177.285 175.510 -0.052 0.000 1.015 556 N CA 1.285 54.312 53.050 -0.038 0.000 0.862 556 N CB -0.045 38.436 38.487 -0.010 0.000 0.986 556 N HN 0.521 nan 8.380 nan 0.000 0.429 557 E N 1.253 121.418 120.200 -0.058 0.000 2.013 557 E HA -0.191 4.157 4.350 -0.003 0.000 0.202 557 E C 1.692 178.229 176.600 -0.105 0.000 1.018 557 E CA 1.318 57.685 56.400 -0.056 0.000 0.834 557 E CB -0.257 29.429 29.700 -0.023 0.000 0.770 557 E HN 0.131 nan 8.360 nan 0.000 0.459 558 L N 0.650 121.745 121.223 -0.214 0.000 2.017 558 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 558 L C 2.750 179.545 176.870 -0.124 0.000 1.073 558 L CA 2.313 57.032 54.840 -0.203 0.000 0.745 558 L CB -1.472 40.392 42.059 -0.325 0.000 0.894 558 L HN 0.475 nan 8.230 nan 0.000 0.432 559 T N -3.442 111.044 114.554 -0.113 0.000 2.822 559 T HA -0.313 4.036 4.350 -0.003 0.000 0.270 559 T C 1.803 176.472 174.700 -0.052 0.000 1.064 559 T CA 1.535 63.591 62.100 -0.073 0.000 1.131 559 T CB -0.288 68.544 68.868 -0.061 0.000 0.858 559 T HN 0.246 nan 8.240 nan 0.000 0.483 560 Q N 1.832 121.601 119.800 -0.051 0.000 1.941 560 Q HA 0.053 4.391 4.340 -0.003 0.000 0.201 560 Q C 2.383 178.365 176.000 -0.030 0.000 0.982 560 Q CA 1.840 57.623 55.803 -0.033 0.000 0.839 560 Q CB -0.610 28.113 28.738 -0.026 0.000 0.904 560 Q HN 0.574 nan 8.270 nan 0.000 0.427 561 K N -0.652 119.727 120.400 -0.035 0.000 2.144 561 K HA -0.214 4.104 4.320 -0.003 0.000 0.209 561 K C 1.858 178.441 176.600 -0.029 0.000 1.047 561 K CA 1.597 57.867 56.287 -0.029 0.000 0.927 561 K CB -0.211 32.268 32.500 -0.034 0.000 0.716 561 K HN 0.194 nan 8.250 nan 0.000 0.454 562 L N 0.074 121.275 121.223 -0.038 0.000 2.156 562 L HA -0.077 4.261 4.340 -0.003 0.000 0.208 562 L C 2.401 179.259 176.870 -0.021 0.000 1.095 562 L CA 1.384 56.204 54.840 -0.033 0.000 0.770 562 L CB -0.692 41.342 42.059 -0.043 0.000 0.914 562 L HN 0.105 nan 8.230 nan 0.000 0.439 563 S N -0.460 115.227 115.700 -0.021 0.000 2.383 563 S HA -0.135 4.333 4.470 -0.003 0.000 0.227 563 S C 1.809 176.405 174.600 -0.007 0.000 1.026 563 S CA 1.237 59.430 58.200 -0.012 0.000 0.981 563 S CB -0.214 62.979 63.200 -0.012 0.000 0.818 563 S HN 0.520 nan 8.310 nan 0.000 0.472 564 N N 1.816 120.510 118.700 -0.009 0.000 2.331 564 N HA 0.066 4.804 4.740 -0.003 0.000 0.180 564 N C 1.735 177.242 175.510 -0.005 0.000 1.019 564 N CA 1.051 54.098 53.050 -0.006 0.000 0.881 564 N CB -0.660 37.823 38.487 -0.006 0.000 0.972 564 N HN 0.478 nan 8.380 nan 0.000 0.435 565 A N 0.598 123.413 122.820 -0.008 0.000 2.178 565 A HA 0.214 4.532 4.320 -0.003 0.000 0.218 565 A C 1.495 179.079 177.584 -0.001 0.000 1.157 565 A CA 1.165 53.198 52.037 -0.007 0.000 0.689 565 A CB -0.627 18.366 19.000 -0.013 0.000 0.787 565 A HN 0.370 nan 8.150 nan 0.000 0.465 566 G N -1.288 107.512 108.800 0.001 0.000 2.171 566 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.238 566 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.238 566 G C -0.102 174.806 174.900 0.013 0.000 1.039 566 G CA 0.191 45.296 45.100 0.008 0.000 0.759 566 G HN 0.471 nan 8.290 nan 0.000 0.501 567 I N 0.379 120.954 120.570 0.008 0.000 2.354 567 I HA 0.331 4.500 4.170 -0.003 0.000 0.292 567 I C 1.053 177.175 176.117 0.009 0.000 0.989 567 I CA -0.962 60.346 61.300 0.013 0.000 1.188 567 I CB 1.225 39.229 38.000 0.007 0.000 1.342 567 I HN 0.008 nan 8.210 nan 0.000 0.457 568 R N 5.122 125.631 120.500 0.015 0.000 2.488 568 R HA 0.204 4.542 4.340 -0.003 0.000 0.306 568 R C -0.559 175.739 176.300 -0.002 0.000 1.271 568 R CA 0.031 56.134 56.100 0.006 0.000 1.022 568 R CB 0.229 30.531 30.300 0.003 0.000 1.054 568 R HN 0.378 nan 8.270 nan 0.000 0.500 569 V N 2.734 122.641 119.914 -0.011 0.000 3.001 569 V HA 0.558 4.676 4.120 -0.003 0.000 0.314 569 V C -0.999 175.074 176.094 -0.035 0.000 1.099 569 V CA -0.752 61.533 62.300 -0.026 0.000 0.989 569 V CB 2.327 34.133 31.823 -0.028 0.000 1.040 569 V HN 0.602 nan 8.190 nan 0.000 0.434 570 K N 2.927 123.293 120.400 -0.056 0.000 2.532 570 K HA 0.773 5.091 4.320 -0.003 0.000 0.265 570 K C -1.324 175.237 176.600 -0.064 0.000 0.948 570 K CA -0.573 55.681 56.287 -0.055 0.000 0.842 570 K CB 2.369 34.835 32.500 -0.058 0.000 1.392 570 K HN 0.873 nan 8.250 nan 0.000 0.436 571 A N 1.255 124.050 122.820 -0.041 0.000 2.303 571 A HA 0.305 4.623 4.320 -0.003 0.000 0.320 571 A C -0.915 176.666 177.584 -0.006 0.000 1.192 571 A CA -0.408 51.610 52.037 -0.031 0.000 0.821 571 A CB 0.696 19.679 19.000 -0.029 0.000 1.188 571 A HN 0.613 nan 8.150 nan 0.000 0.492 572 D N 3.357 123.768 120.400 0.018 0.000 2.505 572 D HA 0.304 4.942 4.640 -0.003 0.000 0.242 572 D C 0.433 176.749 176.300 0.028 0.000 1.136 572 D CA -0.119 53.915 54.000 0.058 0.000 0.954 572 D CB 0.344 41.255 40.800 0.184 0.000 1.002 572 D HN 0.479 nan 8.370 nan 0.000 0.512 573 L N 1.955 123.183 121.223 0.010 0.000 2.558 573 L HA 0.195 4.533 4.340 -0.003 0.000 0.225 573 L C 1.404 178.272 176.870 -0.003 0.000 1.128 573 L CA -0.158 54.686 54.840 0.007 0.000 0.868 573 L CB -0.035 42.028 42.059 0.006 0.000 1.006 573 L HN 0.091 nan 8.230 nan 0.000 0.454 574 R N 1.097 121.586 120.500 -0.019 0.000 2.595 574 R HA -0.205 4.133 4.340 -0.003 0.000 0.269 574 R C 0.492 176.771 176.300 -0.035 0.000 0.977 574 R CA 0.252 56.328 56.100 -0.041 0.000 1.093 574 R CB -0.074 30.172 30.300 -0.089 0.000 0.904 574 R HN 0.035 nan 8.270 nan 0.000 0.425 575 N N 1.616 120.299 118.700 -0.029 0.000 2.739 575 N HA 0.013 4.751 4.740 -0.003 0.000 0.266 575 N C -1.250 174.253 175.510 -0.012 0.000 1.168 575 N CA 0.231 53.274 53.050 -0.011 0.000 1.055 575 N CB 0.349 38.835 38.487 -0.001 0.000 1.393 575 N HN 0.383 nan 8.380 nan 0.000 0.514 576 E N 0.711 120.904 120.200 -0.012 0.000 2.413 576 E HA 0.347 4.695 4.350 -0.003 0.000 0.277 576 E C -1.185 175.447 176.600 0.055 0.000 0.958 576 E CA -0.768 55.639 56.400 0.012 0.000 0.779 576 E CB 1.087 30.722 29.700 -0.108 0.000 1.278 576 E HN 0.181 nan 8.360 nan 0.000 0.456 577 K N 2.339 122.811 120.400 0.121 0.000 2.412 577 K HA 0.156 4.474 4.320 -0.003 0.000 0.281 577 K C 1.214 177.886 176.600 0.119 0.000 1.027 577 K CA 0.135 56.490 56.287 0.113 0.000 0.989 577 K CB 0.461 33.034 32.500 0.122 0.000 0.935 577 K HN 0.568 nan 8.250 nan 0.000 0.475 578 I N 3.085 123.706 120.570 0.085 0.000 2.194 578 I HA -0.274 3.894 4.170 -0.003 0.000 0.246 578 I C 1.786 177.967 176.117 0.107 0.000 1.093 578 I CA 2.048 63.398 61.300 0.083 0.000 1.355 578 I CB -0.208 37.834 38.000 0.070 0.000 1.046 578 I HN 0.912 nan 8.210 nan 0.000 0.413 579 G N 0.521 109.384 108.800 0.105 0.000 2.469 579 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.220 579 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.220 579 G C 1.508 176.505 174.900 0.162 0.000 1.136 579 G CA 0.863 46.024 45.100 0.102 0.000 0.759 579 G HN 0.458 nan 8.290 nan 0.000 0.562 580 F N 1.860 121.804 119.950 -0.010 0.000 2.075 580 F HA 0.050 4.575 4.527 -0.003 0.000 0.297 580 F C 2.573 178.336 175.800 -0.062 0.000 1.113 580 F CA 1.345 59.326 58.000 -0.032 0.000 1.218 580 F CB -0.655 38.325 39.000 -0.033 0.000 0.984 580 F HN 0.102 nan 8.300 nan 0.000 0.472 581 K N 0.131 120.621 120.400 0.150 0.000 2.001 581 K HA -0.213 4.106 4.320 -0.003 0.000 0.214 581 K C 1.975 178.593 176.600 0.030 0.000 1.050 581 K CA 2.048 58.300 56.287 -0.058 0.000 0.934 581 K CB -0.479 32.025 32.500 0.006 0.000 0.718 581 K HN 0.215 nan 8.250 nan 0.000 0.443 582 I N 1.345 121.987 120.570 0.120 0.000 2.248 582 I HA -0.293 3.875 4.170 -0.003 0.000 0.248 582 I C 2.401 178.587 176.117 0.116 0.000 1.107 582 I CA 1.457 62.836 61.300 0.132 0.000 1.373 582 I CB -1.243 36.823 38.000 0.109 0.000 1.055 582 I HN 0.279 nan 8.210 nan 0.000 0.418 583 R N 1.234 121.809 120.500 0.125 0.000 2.107 583 R HA -0.218 4.120 4.340 -0.003 0.000 0.223 583 R C 2.219 178.577 176.300 0.097 0.000 1.138 583 R CA 2.034 58.199 56.100 0.109 0.000 0.900 583 R CB -0.616 29.747 30.300 0.106 0.000 0.814 583 R HN 0.339 nan 8.270 nan 0.000 0.437 584 E N -0.564 119.716 120.200 0.133 0.000 2.149 584 E HA -0.295 4.053 4.350 -0.003 0.000 0.215 584 E C 1.916 178.499 176.600 -0.028 0.000 1.055 584 E CA 2.333 58.753 56.400 0.032 0.000 0.870 584 E CB -0.220 29.415 29.700 -0.108 0.000 0.764 584 E HN 0.576 nan 8.360 nan 0.000 0.463 585 H N -1.707 117.396 119.070 0.054 0.000 2.428 585 H HA -0.017 4.538 4.556 -0.003 0.000 0.296 585 H C 2.176 177.502 175.328 -0.003 0.000 1.062 585 H CA 1.242 57.299 56.048 0.015 0.000 1.350 585 H CB 0.153 29.921 29.762 0.011 0.000 1.403 585 H HN 0.133 nan 8.280 nan 0.000 0.533 586 T N 1.487 116.115 114.554 0.123 0.000 2.777 586 T HA -0.100 4.249 4.350 -0.003 0.000 0.266 586 T C 1.882 176.592 174.700 0.016 0.000 1.040 586 T CA 1.234 63.371 62.100 0.062 0.000 1.141 586 T CB -0.199 68.714 68.868 0.076 0.000 0.868 586 T HN 0.367 nan 8.240 nan 0.000 0.444 587 L N -0.631 120.614 121.223 0.037 0.000 2.610 587 L HA 0.385 4.723 4.340 -0.003 0.000 0.232 587 L C 2.225 179.089 176.870 -0.009 0.000 1.149 587 L CA 0.658 55.511 54.840 0.021 0.000 0.872 587 L CB -0.386 41.697 42.059 0.041 0.000 0.992 587 L HN -0.052 nan 8.230 nan 0.000 0.447 588 R N 0.487 120.987 120.500 0.001 0.000 2.223 588 R HA 0.103 4.441 4.340 -0.003 0.000 0.198 588 R C 0.477 176.732 176.300 -0.076 0.000 0.984 588 R CA 0.177 56.284 56.100 0.011 0.000 1.018 588 R CB 0.267 30.628 30.300 0.101 0.000 0.945 588 R HN 0.217 nan 8.270 nan 0.000 0.479 589 R N -1.699 118.700 120.500 -0.169 0.000 3.763 589 R HA -0.102 4.237 4.340 -0.003 0.000 0.449 589 R C -0.756 175.406 176.300 -0.230 0.000 1.030 589 R CA 0.770 56.649 56.100 -0.367 0.000 1.126 589 R CB -3.299 26.682 30.300 -0.533 0.000 1.786 589 R HN 0.131 nan 8.270 nan 0.000 0.522 590 V N 2.535 122.382 119.914 -0.110 0.000 2.506 590 V HA -0.040 4.078 4.120 -0.003 0.000 0.296 590 V C -0.692 175.321 176.094 -0.135 0.000 1.004 590 V CA -0.236 62.008 62.300 -0.093 0.000 1.150 590 V CB 0.534 32.311 31.823 -0.076 0.000 0.911 590 V HN 0.009 nan 8.190 nan 0.000 0.476 591 P HA -0.110 nan 4.420 nan 0.000 0.218 591 P C -0.422 176.472 177.300 -0.676 0.000 1.146 591 P CA 1.567 64.426 63.100 -0.402 0.000 0.820 591 P CB 0.058 31.559 31.700 -0.331 0.000 0.778 592 Y N -2.606 117.692 120.300 -0.003 0.000 2.513 592 Y HA 0.494 5.042 4.550 -0.003 0.000 0.340 592 Y C -0.051 175.841 175.900 -0.015 0.000 1.055 592 Y CA -0.891 57.210 58.100 0.002 0.000 1.020 592 Y CB 1.353 39.814 38.460 0.003 0.000 1.301 592 Y HN -0.327 nan 8.280 nan 0.000 0.453 593 M N 4.448 124.160 119.600 0.187 0.000 2.326 593 M HA 0.591 5.069 4.480 -0.003 0.000 0.306 593 M C -1.555 174.802 176.300 0.095 0.000 1.054 593 M CA -0.524 54.837 55.300 0.102 0.000 0.922 593 M CB 2.272 34.932 32.600 0.100 0.000 1.632 593 M HN 0.409 nan 8.290 nan 0.000 0.436 594 L N 3.394 124.649 121.223 0.053 0.000 2.319 594 L HA 0.599 4.937 4.340 -0.003 0.000 0.281 594 L C -0.797 176.096 176.870 0.038 0.000 1.005 594 L CA -0.904 53.957 54.840 0.035 0.000 0.828 594 L CB 1.773 43.829 42.059 -0.004 0.000 1.227 594 L HN 0.410 nan 8.230 nan 0.000 0.415 595 V N 2.289 122.235 119.914 0.054 0.000 2.432 595 V HA 0.254 4.372 4.120 -0.003 0.000 0.275 595 V C -0.279 175.859 176.094 0.074 0.000 1.043 595 V CA -0.272 62.066 62.300 0.063 0.000 0.925 595 V CB 1.483 33.347 31.823 0.068 0.000 0.985 595 V HN 0.822 nan 8.190 nan 0.000 0.466 596 C N 5.115 124.466 119.300 0.085 0.000 2.321 596 C HA 0.780 5.238 4.460 -0.003 0.000 0.323 596 C C 0.858 175.930 174.990 0.136 0.000 1.191 596 C CA -0.679 58.427 59.018 0.146 0.000 1.455 596 C CB 0.003 27.835 27.740 0.154 0.000 2.083 596 C HN 1.055 nan 8.230 nan 0.000 0.442 597 G N 1.890 110.758 108.800 0.114 0.000 2.667 597 G HA2 0.357 4.316 3.960 -0.003 0.000 0.310 597 G HA3 0.357 4.316 3.960 -0.003 0.000 0.310 597 G C 0.442 175.374 174.900 0.055 0.000 1.259 597 G CA -0.190 44.955 45.100 0.076 0.000 1.019 597 G HN 0.593 nan 8.290 nan 0.000 0.496 598 D N -0.354 120.063 120.400 0.027 0.000 2.116 598 D HA -0.173 4.466 4.640 -0.003 0.000 0.193 598 D C 2.075 178.361 176.300 -0.023 0.000 0.998 598 D CA 1.238 55.235 54.000 -0.005 0.000 0.836 598 D CB 0.074 40.872 40.800 -0.003 0.000 0.951 598 D HN 0.488 nan 8.370 nan 0.000 0.449 599 K N 0.679 121.077 120.400 -0.002 0.000 2.052 599 K HA -0.249 4.069 4.320 -0.003 0.000 0.215 599 K C 1.897 178.488 176.600 -0.016 0.000 1.053 599 K CA 1.736 58.020 56.287 -0.005 0.000 0.934 599 K CB 0.053 32.561 32.500 0.013 0.000 0.717 599 K HN -0.053 nan 8.250 nan 0.000 0.450 600 E N 0.031 120.240 120.200 0.015 0.000 2.268 600 E HA -0.103 4.245 4.350 -0.003 0.000 0.195 600 E C 1.813 178.345 176.600 -0.114 0.000 0.995 600 E CA 0.744 57.169 56.400 0.041 0.000 0.836 600 E CB 0.032 29.833 29.700 0.168 0.000 0.763 600 E HN 0.130 nan 8.360 nan 0.000 0.491 601 V N 1.929 121.678 119.914 -0.276 0.000 2.343 601 V HA -0.179 3.939 4.120 -0.003 0.000 0.247 601 V C 1.167 176.960 176.094 -0.500 0.000 1.051 601 V CA 1.631 63.483 62.300 -0.746 0.000 1.036 601 V CB -0.537 31.020 31.823 -0.444 0.000 0.654 601 V HN 0.344 nan 8.190 nan 0.000 0.451 602 E N -0.175 119.879 120.200 -0.243 0.000 2.364 602 E HA 0.308 4.656 4.350 -0.003 0.000 0.270 602 E C 0.339 176.879 176.600 -0.101 0.000 1.398 602 E CA 0.168 56.477 56.400 -0.152 0.000 1.721 602 E CB 0.723 30.365 29.700 -0.095 0.000 1.525 602 E HN 0.512 nan 8.360 nan 0.000 0.446 603 S N -1.017 114.618 115.700 -0.107 0.000 2.348 603 S HA 0.255 4.723 4.470 -0.003 0.000 0.276 603 S C 1.327 175.927 174.600 -0.001 0.000 1.027 603 S CA -0.090 58.089 58.200 -0.036 0.000 1.386 603 S CB 0.853 64.047 63.200 -0.010 0.000 1.122 603 S HN 0.484 nan 8.310 nan 0.000 0.573 604 G N 2.369 111.169 108.800 -0.000 0.000 2.196 604 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.268 604 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.268 604 G C 0.012 175.022 174.900 0.183 0.000 0.975 604 G CA 0.799 45.982 45.100 0.138 0.000 0.648 604 G HN 0.357 nan 8.290 nan 0.000 0.538 605 K N -0.211 120.270 120.400 0.136 0.000 2.098 605 K HA 0.711 5.029 4.320 -0.003 0.000 0.244 605 K C 0.228 176.919 176.600 0.152 0.000 1.014 605 K CA -0.469 55.883 56.287 0.108 0.000 0.917 605 K CB 1.960 34.497 32.500 0.063 0.000 1.072 605 K HN 0.381 nan 8.250 nan 0.000 0.477 606 V N 0.059 120.026 119.914 0.089 0.000 2.577 606 V HA 0.373 4.492 4.120 -0.003 0.000 0.303 606 V C -0.304 175.821 176.094 0.053 0.000 1.042 606 V CA -1.500 60.844 62.300 0.073 0.000 0.872 606 V CB 1.568 33.401 31.823 0.017 0.000 0.998 606 V HN 0.785 nan 8.190 nan 0.000 0.423 607 A N 4.383 127.240 122.820 0.062 0.000 2.444 607 A HA 0.572 4.890 4.320 -0.003 0.000 0.287 607 A C -0.032 177.584 177.584 0.052 0.000 1.195 607 A CA -0.011 52.059 52.037 0.055 0.000 0.858 607 A CB -0.182 18.855 19.000 0.061 0.000 1.117 607 A HN 0.794 nan 8.150 nan 0.000 0.521 608 V N 3.501 123.444 119.914 0.047 0.000 2.644 608 V HA 0.743 4.862 4.120 -0.003 0.000 0.295 608 V C 0.269 176.419 176.094 0.092 0.000 1.053 608 V CA -0.320 62.014 62.300 0.057 0.000 0.987 608 V CB 1.415 33.251 31.823 0.022 0.000 1.006 608 V HN 1.124 nan 8.190 nan 0.000 0.472 609 R N 1.192 121.776 120.500 0.141 0.000 2.572 609 R HA 0.388 4.727 4.340 -0.003 0.000 0.273 609 R C -0.671 175.740 176.300 0.185 0.000 1.168 609 R CA -0.190 55.996 56.100 0.143 0.000 1.021 609 R CB 0.664 31.027 30.300 0.104 0.000 1.249 609 R HN 0.642 nan 8.270 nan 0.000 0.423 610 T N 1.367 116.028 114.554 0.177 0.000 2.795 610 T HA 0.093 4.441 4.350 -0.003 0.000 0.314 610 T C 1.237 175.957 174.700 0.034 0.000 1.069 610 T CA 0.313 62.464 62.100 0.085 0.000 1.071 610 T CB 0.523 69.431 68.868 0.066 0.000 0.988 610 T HN 0.782 nan 8.240 nan 0.000 0.543 611 R N 2.134 122.611 120.500 -0.038 0.000 2.115 611 R HA 0.020 4.358 4.340 -0.003 0.000 0.230 611 R C 1.966 178.317 176.300 0.085 0.000 1.111 611 R CA 0.612 56.719 56.100 0.012 0.000 0.976 611 R CB -0.193 30.078 30.300 -0.047 0.000 0.870 611 R HN 0.439 nan 8.270 nan 0.000 0.445 612 R N 0.442 120.999 120.500 0.095 0.000 2.293 612 R HA -0.011 4.328 4.340 -0.003 0.000 0.219 612 R C 1.430 177.777 176.300 0.078 0.000 1.091 612 R CA 1.210 57.374 56.100 0.107 0.000 1.004 612 R CB -0.269 30.077 30.300 0.077 0.000 0.865 612 R HN 0.719 nan 8.270 nan 0.000 0.469 613 G N 0.543 109.387 108.800 0.073 0.000 2.339 613 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.209 613 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.209 613 G C 0.186 175.126 174.900 0.066 0.000 1.015 613 G CA 0.014 45.154 45.100 0.067 0.000 0.635 613 G HN 0.315 nan 8.290 nan 0.000 0.499 614 K N 1.906 122.345 120.400 0.066 0.000 2.320 614 K HA 0.137 4.455 4.320 -0.003 0.000 0.269 614 K C -0.112 176.534 176.600 0.077 0.000 1.182 614 K CA 0.526 56.852 56.287 0.066 0.000 1.190 614 K CB -0.243 32.298 32.500 0.069 0.000 0.850 614 K HN 0.365 nan 8.250 nan 0.000 0.467 615 D N 4.691 125.131 120.400 0.066 0.000 2.389 615 D HA -0.053 4.585 4.640 -0.003 0.000 0.263 615 D C 0.723 177.063 176.300 0.067 0.000 1.255 615 D CA 0.051 54.092 54.000 0.068 0.000 0.914 615 D CB 0.519 41.352 40.800 0.055 0.000 1.116 615 D HN 0.531 nan 8.370 nan 0.000 0.502 616 L N 3.703 124.973 121.223 0.078 0.000 2.627 616 L HA 0.257 4.595 4.340 -0.003 0.000 0.233 616 L C 1.288 178.187 176.870 0.048 0.000 1.144 616 L CA 0.149 55.030 54.840 0.068 0.000 0.892 616 L CB -1.082 41.026 42.059 0.081 0.000 1.039 616 L HN 0.755 nan 8.230 nan 0.000 0.442 617 G N 0.710 109.538 108.800 0.047 0.000 2.825 617 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.686 617 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.686 617 G C 0.165 175.086 174.900 0.035 0.000 1.362 617 G CA -0.129 44.994 45.100 0.039 0.000 0.975 617 G HN 0.432 nan 8.290 nan 0.000 0.594 618 S N 1.509 117.231 115.700 0.036 0.000 2.558 618 S HA 0.487 4.955 4.470 -0.003 0.000 0.291 618 S C 0.529 175.145 174.600 0.028 0.000 1.306 618 S CA 1.125 59.347 58.200 0.036 0.000 1.056 618 S CB 0.626 63.851 63.200 0.042 0.000 0.836 618 S HN 2.069 nan 8.310 nan 0.000 0.504 619 M N 0.072 119.687 119.600 0.024 0.000 2.578 619 M HA 0.508 4.986 4.480 -0.003 0.000 0.276 619 M C -1.050 175.260 176.300 0.016 0.000 1.245 619 M CA -0.951 54.358 55.300 0.015 0.000 0.871 619 M CB 1.351 33.952 32.600 0.002 0.000 1.722 619 M HN 0.523 nan 8.290 nan 0.000 0.473 620 D N 1.257 121.665 120.400 0.013 0.000 2.571 620 D HA 0.024 4.662 4.640 -0.003 0.000 0.231 620 D C 0.786 177.090 176.300 0.006 0.000 1.133 620 D CA 0.324 54.334 54.000 0.016 0.000 0.862 620 D CB 1.453 42.259 40.800 0.010 0.000 1.179 620 D HN 0.507 nan 8.370 nan 0.000 0.474 621 V N 4.860 124.783 119.914 0.016 0.000 2.216 621 V HA -0.302 3.816 4.120 -0.003 0.000 0.243 621 V C 2.217 178.301 176.094 -0.017 0.000 1.044 621 V CA 1.716 64.014 62.300 -0.003 0.000 0.995 621 V CB -0.538 31.289 31.823 0.008 0.000 0.633 621 V HN 0.627 nan 8.190 nan 0.000 0.446 622 N N 0.019 118.714 118.700 -0.008 0.000 2.060 622 N HA -0.278 4.461 4.740 -0.003 0.000 0.195 622 N C 1.849 177.347 175.510 -0.020 0.000 1.028 622 N CA 1.971 55.014 53.050 -0.012 0.000 0.861 622 N CB -0.539 37.946 38.487 -0.004 0.000 1.029 622 N HN 0.676 nan 8.380 nan 0.000 0.428 623 E N 0.993 121.182 120.200 -0.017 0.000 2.065 623 E HA -0.217 4.131 4.350 -0.003 0.000 0.201 623 E C 2.033 178.606 176.600 -0.044 0.000 1.016 623 E CA 2.306 58.692 56.400 -0.023 0.000 0.818 623 E CB 0.003 29.693 29.700 -0.016 0.000 0.749 623 E HN 0.275 nan 8.360 nan 0.000 0.453 624 V N -0.519 119.360 119.914 -0.059 0.000 2.343 624 V HA -0.239 3.879 4.120 -0.003 0.000 0.247 624 V C 2.290 178.322 176.094 -0.103 0.000 1.051 624 V CA 1.774 64.011 62.300 -0.105 0.000 1.036 624 V CB -0.676 31.076 31.823 -0.117 0.000 0.654 624 V HN 0.266 nan 8.190 nan 0.000 0.451 625 I N 0.842 121.371 120.570 -0.068 0.000 2.072 625 I HA -0.246 3.922 4.170 -0.003 0.000 0.235 625 I C 2.915 179.007 176.117 -0.041 0.000 1.058 625 I CA 2.487 63.756 61.300 -0.052 0.000 1.320 625 I CB -0.768 37.211 38.000 -0.035 0.000 1.047 625 I HN 0.336 nan 8.210 nan 0.000 0.397 626 E N 0.992 121.174 120.200 -0.030 0.000 2.169 626 E HA -0.301 4.047 4.350 -0.003 0.000 0.202 626 E C 2.122 178.709 176.600 -0.022 0.000 1.016 626 E CA 1.596 57.984 56.400 -0.020 0.000 0.817 626 E CB -0.212 29.479 29.700 -0.015 0.000 0.736 626 E HN 0.477 nan 8.360 nan 0.000 0.462 627 K N 0.400 120.777 120.400 -0.038 0.000 2.062 627 K HA -0.052 4.266 4.320 -0.003 0.000 0.205 627 K C 2.252 178.829 176.600 -0.039 0.000 1.051 627 K CA 0.813 57.077 56.287 -0.039 0.000 0.941 627 K CB -0.076 32.387 32.500 -0.061 0.000 0.719 627 K HN 0.091 nan 8.250 nan 0.000 0.440 628 L N 1.369 122.550 121.223 -0.070 0.000 2.017 628 L HA -0.237 4.101 4.340 -0.003 0.000 0.208 628 L C 2.550 179.430 176.870 0.018 0.000 1.073 628 L CA 1.388 56.204 54.840 -0.040 0.000 0.745 628 L CB -0.538 41.479 42.059 -0.070 0.000 0.894 628 L HN 0.252 nan 8.230 nan 0.000 0.432 629 Q N -0.408 119.394 119.800 0.004 0.000 2.096 629 Q HA -0.299 4.039 4.340 -0.003 0.000 0.204 629 Q C 2.152 178.163 176.000 0.018 0.000 0.982 629 Q CA 1.680 57.492 55.803 0.015 0.000 0.850 629 Q CB -0.317 28.422 28.738 0.003 0.000 0.901 629 Q HN 0.389 nan 8.270 nan 0.000 0.422 630 Q N 1.666 121.473 119.800 0.012 0.000 2.045 630 Q HA -0.230 4.108 4.340 -0.003 0.000 0.206 630 Q C 1.716 177.732 176.000 0.027 0.000 0.991 630 Q CA 1.979 57.790 55.803 0.014 0.000 0.851 630 Q CB -0.266 28.478 28.738 0.011 0.000 0.911 630 Q HN 0.434 nan 8.270 nan 0.000 0.418 631 E N -0.749 119.481 120.200 0.051 0.000 2.153 631 E HA -0.133 4.215 4.350 -0.003 0.000 0.194 631 E C 1.930 178.589 176.600 0.099 0.000 0.988 631 E CA 1.229 57.682 56.400 0.088 0.000 0.811 631 E CB -0.083 29.701 29.700 0.141 0.000 0.746 631 E HN 0.543 nan 8.360 nan 0.000 0.466 632 I N -0.175 120.451 120.570 0.095 0.000 2.277 632 I HA -0.170 3.998 4.170 -0.003 0.000 0.243 632 I C 2.599 178.732 176.117 0.026 0.000 1.094 632 I CA 0.551 61.921 61.300 0.117 0.000 1.393 632 I CB -0.304 37.764 38.000 0.113 0.000 1.078 632 I HN -0.021 nan 8.210 nan 0.000 0.417 633 R N 0.996 121.499 120.500 0.004 0.000 2.139 633 R HA -0.150 4.188 4.340 -0.003 0.000 0.243 633 R C 2.144 178.395 176.300 -0.081 0.000 1.145 633 R CA 1.918 57.999 56.100 -0.033 0.000 0.976 633 R CB -0.209 30.082 30.300 -0.016 0.000 0.866 633 R HN 0.452 nan 8.270 nan 0.000 0.449 634 S N -0.387 115.268 115.700 -0.074 0.000 2.577 634 S HA 0.136 4.604 4.470 -0.003 0.000 0.219 634 S C 0.330 174.812 174.600 -0.196 0.000 0.962 634 S CA -0.430 57.712 58.200 -0.098 0.000 0.921 634 S CB 0.188 63.367 63.200 -0.036 0.000 0.789 634 S HN 0.218 nan 8.310 nan 0.000 0.497 635 R N 1.104 121.404 120.500 -0.333 0.000 3.484 635 R HA -0.141 4.198 4.340 -0.003 0.000 0.260 635 R C -0.077 176.094 176.300 -0.215 0.000 1.053 635 R CA 0.733 56.374 56.100 -0.765 0.000 0.703 635 R CB -2.524 26.777 30.300 -1.665 0.000 1.089 635 R HN 0.511 nan 8.270 nan 0.000 0.459 636 S N -0.147 115.558 115.700 0.009 0.000 2.562 636 S HA 0.227 4.696 4.470 -0.003 0.000 0.281 636 S C 1.465 176.173 174.600 0.179 0.000 1.333 636 S CA -0.623 57.629 58.200 0.087 0.000 1.052 636 S CB 0.729 63.977 63.200 0.081 0.000 0.884 636 S HN 0.302 nan 8.310 nan 0.000 0.506 637 L N 3.693 125.017 121.223 0.168 0.000 2.162 637 L HA 0.179 4.517 4.340 -0.003 0.000 0.205 637 L C 1.281 178.250 176.870 0.165 0.000 1.086 637 L CA 0.781 55.742 54.840 0.202 0.000 0.778 637 L CB -0.635 41.559 42.059 0.226 0.000 0.928 637 L HN 0.587 nan 8.230 nan 0.000 0.446 638 K N 1.570 122.049 120.400 0.132 0.000 2.218 638 K HA 0.227 4.546 4.320 -0.003 0.000 0.276 638 K C -0.460 176.217 176.600 0.128 0.000 1.022 638 K CA -0.197 56.158 56.287 0.114 0.000 0.946 638 K CB 1.073 33.628 32.500 0.092 0.000 1.000 638 K HN 0.213 nan 8.250 nan 0.000 0.468 639 Q N 1.076 120.952 119.800 0.126 0.000 2.308 639 Q HA 0.247 4.585 4.340 -0.003 0.000 0.207 639 Q C -0.273 175.859 176.000 0.220 0.000 1.035 639 Q CA -1.064 54.855 55.803 0.194 0.000 1.008 639 Q CB 0.358 29.149 28.738 0.088 0.000 1.168 639 Q HN 0.377 nan 8.270 nan 0.000 0.565 640 L N 1.822 123.242 121.223 0.327 0.000 2.540 640 L HA -0.070 4.268 4.340 -0.003 0.000 0.276 640 L C 0.432 177.393 176.870 0.151 0.000 1.212 640 L CA 1.115 56.068 54.840 0.189 0.000 0.893 640 L CB -0.389 41.739 42.059 0.115 0.000 1.138 640 L HN 0.723 nan 8.230 nan 0.000 0.491 641 E N -0.487 119.772 120.200 0.099 0.000 3.413 641 E HA -0.230 4.119 4.350 -0.003 0.000 0.300 641 E C -0.222 176.423 176.600 0.075 0.000 0.891 641 E CA 1.443 57.890 56.400 0.078 0.000 1.050 641 E CB -0.740 29.007 29.700 0.078 0.000 1.534 641 E HN 0.808 nan 8.360 nan 0.000 0.436 642 E N 0.000 120.248 120.200 0.079 0.000 2.725 642 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 642 E CA 0.000 56.440 56.400 0.066 0.000 0.976 642 E CB 0.000 29.742 29.700 0.070 0.000 0.812 642 E HN 0.000 nan 8.360 nan 0.000 0.440