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 3g5c_1_B DATA FIRST_RESID 233 DATA SEQUENCE NVEEETKYIE LMIVNDHLMF KKHRLSVVHT NTYAKSVVNM ADLIYKDQLK DATA SEQUENCE TRIVLVAMET WATDNKFAIS ENPLITLREF MKYRRDFIKE KSDAVHLFSG DATA SEQUENCE SQFESSRSGA AYIGGIcSLL KGGGVNEFGK TDLMAVTLAQ SLAHNIGIIS DATA SEQUENCE DKRKLASGEc KcEDTWSGcI MGDTGYYLPK KFTQcNIEEY HDFLNSGGGA DATA SEQUENCE cLFNKPSKLL DPPEcGNGFI ETGEEcDcGT PAEcVLEGAE ccKKcTLTQD DATA SEQUENCE SQcSDGLccK KcKFQPMGTV cREAVNDcDI RETcSGNSSQ cAPNIHKMDG DATA SEQUENCE YScDGVQGIc FGGRcKTRDR QcKYIWGQKV TASDKYcYEK LNIEGTEKGN DATA SEQUENCE cGKDKDTWIQ cNKRDVLcGY LLcTNIGNIP RLGELDGEIT STLVVQQGRT DATA SEQUENCE LNcSGGHVKL EEDVDLGYVE DGTPcGPQMM cLEHRcLPVA SFNFSTcLSS DATA SEQUENCE KEGTIcSGNG VcSNELKcVc NRHWIGSDcN TYFPHN 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 233 N HA 0.000 nan 4.740 nan 0.000 0.220 233 N C 0.000 175.518 175.510 0.013 0.000 1.280 233 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 233 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 234 V N 0.264 120.184 119.914 0.010 0.000 3.431 234 V HA 0.212 4.333 4.120 0.002 0.000 0.253 234 V C 1.071 177.237 176.094 0.120 0.000 1.184 234 V CA 1.501 63.855 62.300 0.090 0.000 1.104 234 V CB -0.476 31.367 31.823 0.033 0.000 0.799 234 V HN 0.698 nan 8.190 nan 0.000 0.462 235 E N -1.073 119.122 120.200 -0.008 0.000 2.479 235 E HA 0.023 4.374 4.350 0.002 0.000 0.193 235 E C 1.369 177.940 176.600 -0.048 0.000 1.049 235 E CA 0.252 56.609 56.400 -0.071 0.000 0.870 235 E CB 0.140 29.636 29.700 -0.340 0.000 0.944 235 E HN 0.617 nan 8.360 nan 0.000 0.492 236 E N 1.292 121.483 120.200 -0.016 0.000 2.364 236 E HA 0.039 4.390 4.350 0.002 0.000 0.196 236 E C 0.041 176.662 176.600 0.035 0.000 0.990 236 E CA 0.035 56.437 56.400 0.004 0.000 0.886 236 E CB 0.375 30.073 29.700 -0.003 0.000 0.866 236 E HN 0.342 nan 8.360 nan 0.000 0.493 237 E N 1.488 121.730 120.200 0.071 0.000 2.390 237 E HA 0.080 4.431 4.350 0.002 0.000 0.261 237 E C -0.433 176.176 176.600 0.016 0.000 1.076 237 E CA 0.207 56.663 56.400 0.094 0.000 0.905 237 E CB 0.761 30.598 29.700 0.228 0.000 0.984 237 E HN -0.125 nan 8.360 nan 0.000 0.427 238 T N 2.890 117.442 114.554 -0.004 0.000 2.832 238 T HA 0.186 4.537 4.350 0.002 0.000 0.296 238 T C -0.068 174.431 174.700 -0.336 0.000 0.968 238 T CA -0.454 61.547 62.100 -0.165 0.000 1.107 238 T CB 0.567 69.329 68.868 -0.177 0.000 0.916 238 T HN 0.142 nan 8.240 nan 0.000 0.517 239 K N 1.943 122.078 120.400 -0.441 0.000 2.098 239 K HA 0.566 4.887 4.320 0.002 0.000 0.258 239 K C -1.252 175.011 176.600 -0.562 0.000 0.973 239 K CA -0.494 55.530 56.287 -0.437 0.000 0.898 239 K CB 0.857 33.216 32.500 -0.235 0.000 1.057 239 K HN 0.526 nan 8.250 nan 0.000 0.447 240 Y N 1.306 121.585 120.300 -0.035 0.000 2.322 240 Y HA 0.407 4.958 4.550 0.002 0.000 0.324 240 Y C -0.475 175.469 175.900 0.074 0.000 1.027 240 Y CA -0.651 57.484 58.100 0.059 0.000 1.179 240 Y CB 0.847 39.356 38.460 0.081 0.000 1.136 240 Y HN 0.320 nan 8.280 nan 0.000 0.449 241 I N 3.728 124.408 120.570 0.183 0.000 2.281 241 I HA 0.159 4.331 4.170 0.002 0.000 0.293 241 I C -0.060 176.141 176.117 0.139 0.000 1.085 241 I CA -0.205 61.183 61.300 0.148 0.000 1.257 241 I CB 0.500 38.557 38.000 0.095 0.000 1.430 241 I HN 0.562 nan 8.210 nan 0.000 0.489 242 E N 6.014 126.304 120.200 0.149 0.000 2.159 242 E HA 0.174 4.525 4.350 0.002 0.000 0.272 242 E C -0.749 175.911 176.600 0.101 0.000 1.138 242 E CA -0.292 56.179 56.400 0.120 0.000 0.915 242 E CB 0.816 30.585 29.700 0.115 0.000 1.028 242 E HN 0.296 nan 8.360 nan 0.000 0.423 243 L N 4.374 125.641 121.223 0.074 0.000 2.329 243 L HA 0.486 4.828 4.340 0.002 0.000 0.279 243 L C -0.935 175.965 176.870 0.050 0.000 1.014 243 L CA -0.459 54.424 54.840 0.071 0.000 0.814 243 L CB 1.521 43.599 42.059 0.032 0.000 1.257 243 L HN 0.551 nan 8.230 nan 0.000 0.424 244 M N 5.480 125.123 119.600 0.071 0.000 2.364 244 M HA 0.583 5.065 4.480 0.002 0.000 0.334 244 M C -1.626 174.688 176.300 0.023 0.000 1.107 244 M CA -0.360 54.972 55.300 0.054 0.000 0.988 244 M CB 1.306 33.959 32.600 0.089 0.000 1.673 244 M HN 0.598 nan 8.290 nan 0.000 0.441 245 I N 4.554 125.088 120.570 -0.059 0.000 2.433 245 I HA 0.459 4.630 4.170 0.002 0.000 0.292 245 I C -1.103 174.946 176.117 -0.113 0.000 1.001 245 I CA -1.008 60.161 61.300 -0.218 0.000 1.119 245 I CB 2.169 39.867 38.000 -0.504 0.000 1.289 245 I HN 0.404 nan 8.210 nan 0.000 0.438 246 V N 5.580 125.424 119.914 -0.116 0.000 2.409 246 V HA 0.299 4.420 4.120 0.002 0.000 0.291 246 V C -0.426 175.484 176.094 -0.307 0.000 1.020 246 V CA -0.739 61.484 62.300 -0.129 0.000 0.848 246 V CB 1.572 33.436 31.823 0.069 0.000 0.990 246 V HN 0.696 nan 8.190 nan 0.000 0.430 247 N N 3.868 122.397 118.700 -0.285 0.000 2.426 247 N HA 0.379 5.120 4.740 0.002 0.000 0.275 247 N C -0.465 174.757 175.510 -0.480 0.000 1.019 247 N CA -0.762 52.164 53.050 -0.206 0.000 0.941 247 N CB 1.136 39.630 38.487 0.011 0.000 1.123 247 N HN 0.792 nan 8.380 nan 0.000 0.486 248 D N 0.282 120.410 120.400 -0.454 0.000 2.433 248 D HA -0.028 4.614 4.640 0.002 0.000 0.255 248 D C 0.808 177.121 176.300 0.021 0.000 1.226 248 D CA -0.111 53.651 54.000 -0.396 0.000 1.015 248 D CB 0.474 41.051 40.800 -0.372 0.000 1.091 248 D HN 0.514 nan 8.370 nan 0.000 0.527 249 H N -0.911 118.211 119.070 0.086 0.000 2.389 249 H HA -0.026 4.531 4.556 0.002 0.000 0.299 249 H C 1.737 177.125 175.328 0.100 0.000 1.081 249 H CA 1.330 57.457 56.048 0.132 0.000 1.345 249 H CB -0.136 29.694 29.762 0.114 0.000 1.393 249 H HN 0.218 nan 8.280 nan 0.000 0.520 250 L N -0.572 120.626 121.223 -0.041 0.000 2.217 250 L HA -0.080 4.262 4.340 0.002 0.000 0.211 250 L C 2.382 179.122 176.870 -0.216 0.000 1.107 250 L CA 1.283 56.027 54.840 -0.161 0.000 0.783 250 L CB -0.555 41.421 42.059 -0.139 0.000 0.919 250 L HN 0.376 nan 8.230 nan 0.000 0.442 251 M N -1.716 117.804 119.600 -0.134 0.000 2.200 251 M HA -0.185 4.297 4.480 0.002 0.000 0.265 251 M C 2.023 178.340 176.300 0.028 0.000 1.066 251 M CA 1.566 56.802 55.300 -0.106 0.000 1.127 251 M CB -0.500 32.101 32.600 0.003 0.000 1.379 251 M HN 0.183 nan 8.290 nan 0.000 0.420 252 F N 0.554 120.433 119.950 -0.118 0.000 2.186 252 F HA -0.043 4.485 4.527 0.002 0.000 0.299 252 F C 1.799 177.512 175.800 -0.145 0.000 1.090 252 F CA 1.603 59.554 58.000 -0.081 0.000 1.307 252 F CB -0.270 38.696 39.000 -0.057 0.000 1.019 252 F HN 0.111 nan 8.300 nan 0.000 0.489 253 K N -0.222 120.021 120.400 -0.262 0.000 2.217 253 K HA -0.080 4.241 4.320 0.002 0.000 0.202 253 K C 1.806 178.179 176.600 -0.379 0.000 1.051 253 K CA 0.573 56.638 56.287 -0.369 0.000 0.952 253 K CB -0.052 32.248 32.500 -0.333 0.000 0.736 253 K HN 0.035 nan 8.250 nan 0.000 0.453 254 K N 0.552 120.694 120.400 -0.430 0.000 2.442 254 K HA -0.074 4.247 4.320 0.002 0.000 0.198 254 K C 0.185 176.291 176.600 -0.823 0.000 1.042 254 K CA 1.098 56.987 56.287 -0.664 0.000 0.958 254 K CB -0.001 31.888 32.500 -1.018 0.000 0.766 254 K HN 0.329 nan 8.250 nan 0.000 0.474 255 H N 0.100 118.954 119.070 -0.360 0.000 2.587 255 H HA 0.273 4.830 4.556 0.002 0.000 0.245 255 H C -0.516 174.661 175.328 -0.252 0.000 1.238 255 H CA -0.510 55.387 56.048 -0.252 0.000 0.963 255 H CB 0.469 30.115 29.762 -0.193 0.000 1.904 255 H HN -0.072 nan 8.280 nan 0.000 0.584 256 R N 1.130 121.485 120.500 -0.241 0.000 3.416 256 R HA -0.170 4.172 4.340 0.002 0.000 0.263 256 R C -0.286 175.803 176.300 -0.352 0.000 1.053 256 R CA 0.206 56.164 56.100 -0.237 0.000 0.705 256 R CB -2.102 28.122 30.300 -0.127 0.000 1.124 256 R HN 0.567 nan 8.270 nan 0.000 0.444 257 L N -1.787 119.055 121.223 -0.635 0.000 3.737 257 L HA -0.225 4.117 4.340 0.002 0.000 0.418 257 L C 0.366 176.774 176.870 -0.770 0.000 1.216 257 L CA 1.730 55.952 54.840 -1.029 0.000 0.915 257 L CB -2.369 39.462 42.059 -0.378 0.000 1.834 257 L HN 0.487 nan 8.230 nan 0.000 0.943 258 S N -1.180 114.148 115.700 -0.621 0.000 2.456 258 S HA 0.575 5.046 4.470 0.002 0.000 0.316 258 S C 1.138 175.779 174.600 0.068 0.000 1.089 258 S CA -0.406 57.669 58.200 -0.210 0.000 1.101 258 S CB 2.056 65.069 63.200 -0.312 0.000 0.995 258 S HN 0.078 nan 8.310 nan 0.000 0.468 259 V N 5.782 125.863 119.914 0.278 0.000 2.379 259 V HA -0.052 4.069 4.120 0.002 0.000 0.245 259 V C 2.381 178.580 176.094 0.174 0.000 1.044 259 V CA 1.688 64.183 62.300 0.326 0.000 1.036 259 V CB -0.724 31.238 31.823 0.232 0.000 0.664 259 V HN 0.770 nan 8.190 nan 0.000 0.453 260 V N -0.332 119.647 119.914 0.109 0.000 2.427 260 V HA -0.285 3.836 4.120 0.002 0.000 0.248 260 V C 2.303 178.503 176.094 0.177 0.000 1.051 260 V CA 2.217 64.581 62.300 0.106 0.000 1.048 260 V CB -0.594 31.269 31.823 0.067 0.000 0.666 260 V HN 0.670 nan 8.190 nan 0.000 0.456 261 H N -0.039 119.051 119.070 0.032 0.000 2.299 261 H HA -0.135 4.423 4.556 0.002 0.000 0.302 261 H C 2.502 177.784 175.328 -0.078 0.000 1.078 261 H CA 1.787 57.840 56.048 0.009 0.000 1.323 261 H CB -0.123 29.651 29.762 0.019 0.000 1.381 261 H HN 0.662 nan 8.280 nan 0.000 0.498 262 T N -0.228 114.330 114.554 0.006 0.000 2.684 262 T HA -0.162 4.190 4.350 0.002 0.000 0.267 262 T C 1.781 176.502 174.700 0.036 0.000 1.036 262 T CA 1.475 63.479 62.100 -0.161 0.000 1.148 262 T CB -0.259 68.639 68.868 0.050 0.000 0.863 262 T HN 0.265 nan 8.240 nan 0.000 0.436 263 N N 1.700 120.455 118.700 0.093 0.000 2.142 263 N HA -0.064 4.677 4.740 0.002 0.000 0.186 263 N C 2.345 177.908 175.510 0.088 0.000 1.023 263 N CA 2.067 55.174 53.050 0.096 0.000 0.852 263 N CB -0.901 37.638 38.487 0.086 0.000 0.998 263 N HN 0.806 nan 8.380 nan 0.000 0.424 264 T N -1.871 112.738 114.554 0.091 0.000 2.904 264 T HA -0.119 4.232 4.350 0.002 0.000 0.267 264 T C 1.948 176.691 174.700 0.072 0.000 1.059 264 T CA 0.572 62.716 62.100 0.072 0.000 1.137 264 T CB -0.639 68.276 68.868 0.078 0.000 0.879 264 T HN 0.237 nan 8.240 nan 0.000 0.467 265 Y N 2.359 122.627 120.300 -0.054 0.000 2.242 265 Y HA 0.205 4.756 4.550 0.002 0.000 0.291 265 Y C 2.682 178.581 175.900 -0.002 0.000 1.137 265 Y CA 0.786 58.845 58.100 -0.067 0.000 1.181 265 Y CB -0.670 37.661 38.460 -0.214 0.000 0.989 265 Y HN 0.272 nan 8.280 nan 0.000 0.527 266 A N 0.295 123.203 122.820 0.146 0.000 1.968 266 A HA -0.097 4.224 4.320 0.002 0.000 0.217 266 A C 2.161 179.809 177.584 0.107 0.000 1.169 266 A CA 1.327 53.504 52.037 0.235 0.000 0.638 266 A CB -0.413 18.806 19.000 0.365 0.000 0.812 266 A HN 0.469 nan 8.150 nan 0.000 0.446 267 K N 0.217 120.637 120.400 0.034 0.000 2.097 267 K HA -0.075 4.247 4.320 0.002 0.000 0.206 267 K C 2.203 178.772 176.600 -0.052 0.000 1.049 267 K CA 1.465 57.747 56.287 -0.008 0.000 0.933 267 K CB -0.181 32.315 32.500 -0.007 0.000 0.717 267 K HN 0.454 nan 8.250 nan 0.000 0.442 268 S N 0.986 116.625 115.700 -0.101 0.000 2.368 268 S HA -0.094 4.377 4.470 0.002 0.000 0.224 268 S C 2.193 176.689 174.600 -0.173 0.000 1.029 268 S CA 1.099 59.209 58.200 -0.150 0.000 0.988 268 S CB -0.229 62.843 63.200 -0.214 0.000 0.838 268 S HN 0.033 nan 8.310 nan 0.000 0.462 269 V N 1.627 121.416 119.914 -0.208 0.000 2.343 269 V HA -0.126 3.996 4.120 0.002 0.000 0.247 269 V C 2.330 178.386 176.094 -0.062 0.000 1.051 269 V CA 1.366 63.565 62.300 -0.167 0.000 1.036 269 V CB -0.827 30.889 31.823 -0.179 0.000 0.654 269 V HN 0.343 nan 8.190 nan 0.000 0.451 270 V N 0.671 120.577 119.914 -0.013 0.000 2.358 270 V HA -0.235 3.887 4.120 0.002 0.000 0.246 270 V C 2.444 178.494 176.094 -0.074 0.000 1.047 270 V CA 2.178 64.454 62.300 -0.041 0.000 1.035 270 V CB -0.897 30.904 31.823 -0.036 0.000 0.658 270 V HN 0.610 nan 8.190 nan 0.000 0.452 271 N N 0.323 118.981 118.700 -0.070 0.000 2.120 271 N HA -0.165 4.577 4.740 0.002 0.000 0.188 271 N C 1.826 177.299 175.510 -0.062 0.000 1.024 271 N CA 1.901 54.911 53.050 -0.066 0.000 0.852 271 N CB -0.136 38.311 38.487 -0.066 0.000 1.003 271 N HN 0.437 nan 8.380 nan 0.000 0.424 272 M N -0.143 119.411 119.600 -0.077 0.000 2.200 272 M HA 0.004 4.485 4.480 0.002 0.000 0.265 272 M C 2.251 178.518 176.300 -0.055 0.000 1.066 272 M CA 1.068 56.324 55.300 -0.073 0.000 1.127 272 M CB -0.240 32.300 32.600 -0.100 0.000 1.379 272 M HN 0.122 nan 8.290 nan 0.000 0.420 273 A N 0.244 123.021 122.820 -0.072 0.000 1.969 273 A HA -0.179 4.142 4.320 0.002 0.000 0.218 273 A C 1.882 179.418 177.584 -0.079 0.000 1.169 273 A CA 1.793 53.782 52.037 -0.080 0.000 0.635 273 A CB -0.610 18.295 19.000 -0.157 0.000 0.810 273 A HN 0.423 nan 8.150 nan 0.000 0.445 274 D N 0.325 120.679 120.400 -0.077 0.000 2.097 274 D HA -0.120 4.522 4.640 0.002 0.000 0.197 274 D C 1.877 178.217 176.300 0.066 0.000 0.984 274 D CA 1.150 55.136 54.000 -0.023 0.000 0.826 274 D CB -0.280 40.504 40.800 -0.027 0.000 0.973 274 D HN 0.410 nan 8.370 nan 0.000 0.460 275 L N 0.414 121.659 121.223 0.035 0.000 2.127 275 L HA -0.194 4.147 4.340 0.002 0.000 0.211 275 L C 2.503 179.415 176.870 0.070 0.000 1.089 275 L CA 0.494 55.358 54.840 0.040 0.000 0.757 275 L CB -0.251 41.807 42.059 -0.003 0.000 0.899 275 L HN 0.170 nan 8.230 nan 0.000 0.434 276 I N -1.416 119.217 120.570 0.107 0.000 2.202 276 I HA -0.278 3.893 4.170 0.002 0.000 0.242 276 I C 2.450 178.721 176.117 0.256 0.000 1.091 276 I CA 1.696 63.085 61.300 0.149 0.000 1.368 276 I CB -1.156 36.960 38.000 0.194 0.000 1.058 276 I HN 0.202 nan 8.210 nan 0.000 0.410 277 Y N 1.253 121.595 120.300 0.070 0.000 2.263 277 Y HA -0.115 4.436 4.550 0.002 0.000 0.292 277 Y C 2.621 178.542 175.900 0.036 0.000 1.130 277 Y CA 0.979 59.119 58.100 0.065 0.000 1.179 277 Y CB -0.607 37.866 38.460 0.022 0.000 0.998 277 Y HN 0.134 nan 8.280 nan 0.000 0.532 278 K N 0.216 120.727 120.400 0.186 0.000 2.059 278 K HA -0.238 4.083 4.320 0.002 0.000 0.212 278 K C 1.133 177.778 176.600 0.076 0.000 1.050 278 K CA 2.283 58.634 56.287 0.107 0.000 0.927 278 K CB -0.076 32.479 32.500 0.092 0.000 0.714 278 K HN 0.230 nan 8.250 nan 0.000 0.447 279 D N -0.374 120.071 120.400 0.076 0.000 2.214 279 D HA -0.057 4.584 4.640 0.002 0.000 0.217 279 D C 2.145 178.483 176.300 0.063 0.000 0.973 279 D CA 0.903 54.941 54.000 0.062 0.000 0.880 279 D CB -0.220 40.613 40.800 0.054 0.000 1.031 279 D HN 0.274 nan 8.370 nan 0.000 0.468 280 Q N 0.016 119.858 119.800 0.071 0.000 2.046 280 Q HA 0.032 4.373 4.340 0.002 0.000 0.200 280 Q C 1.972 177.989 176.000 0.029 0.000 0.975 280 Q CA 0.806 56.652 55.803 0.072 0.000 0.836 280 Q CB 0.134 28.951 28.738 0.133 0.000 0.896 280 Q HN 0.256 nan 8.270 nan 0.000 0.428 281 L N -0.066 121.143 121.223 -0.025 0.000 2.607 281 L HA 0.138 4.479 4.340 0.002 0.000 0.228 281 L C 0.471 177.397 176.870 0.093 0.000 1.123 281 L CA -0.105 54.715 54.840 -0.034 0.000 0.890 281 L CB 0.218 42.093 42.059 -0.307 0.000 1.103 281 L HN 0.173 nan 8.230 nan 0.000 0.468 282 K N 1.280 121.715 120.400 0.058 0.000 3.077 282 K HA -0.163 4.159 4.320 0.002 0.000 0.264 282 K C -0.679 175.916 176.600 -0.008 0.000 1.008 282 K CA 0.679 56.988 56.287 0.036 0.000 0.740 282 K CB -1.017 31.513 32.500 0.049 0.000 1.273 282 K HN 0.258 nan 8.250 nan 0.000 0.477 283 T N 0.498 115.062 114.554 0.017 0.000 2.912 283 T HA 0.502 4.853 4.350 0.002 0.000 0.299 283 T C -1.002 173.718 174.700 0.033 0.000 1.052 283 T CA -1.086 61.012 62.100 -0.004 0.000 0.996 283 T CB 1.559 70.506 68.868 0.132 0.000 1.070 283 T HN 0.050 nan 8.240 nan 0.000 0.465 284 R N 1.857 122.311 120.500 -0.077 0.000 2.589 284 R HA 0.560 4.901 4.340 0.002 0.000 0.293 284 R C -0.679 175.663 176.300 0.071 0.000 0.963 284 R CA -0.826 55.297 56.100 0.038 0.000 0.905 284 R CB 1.519 31.886 30.300 0.111 0.000 1.144 284 R HN 0.615 nan 8.270 nan 0.000 0.459 285 I N 2.685 123.269 120.570 0.024 0.000 2.307 285 I HA 0.203 4.375 4.170 0.002 0.000 0.287 285 I C -0.190 175.926 176.117 -0.001 0.000 1.054 285 I CA -0.735 60.538 61.300 -0.044 0.000 1.218 285 I CB 1.286 39.159 38.000 -0.211 0.000 1.398 285 I HN 0.017 nan 8.210 nan 0.000 0.475 286 V N 7.133 127.081 119.914 0.056 0.000 2.350 286 V HA 0.231 4.353 4.120 0.002 0.000 0.276 286 V C 0.023 176.124 176.094 0.012 0.000 1.028 286 V CA -0.692 61.629 62.300 0.034 0.000 0.860 286 V CB 1.670 33.567 31.823 0.122 0.000 0.990 286 V HN 0.442 nan 8.190 nan 0.000 0.453 287 L N 6.959 128.166 121.223 -0.027 0.000 2.385 287 L HA 0.262 4.603 4.340 0.002 0.000 0.281 287 L C 0.947 177.814 176.870 -0.005 0.000 1.106 287 L CA 0.615 55.443 54.840 -0.020 0.000 0.856 287 L CB 1.273 43.311 42.059 -0.036 0.000 1.186 287 L HN 0.628 nan 8.230 nan 0.000 0.453 288 V N 2.318 122.243 119.914 0.018 0.000 3.379 288 V HA 0.721 4.842 4.120 0.002 0.000 0.249 288 V C 0.630 176.742 176.094 0.031 0.000 1.184 288 V CA 0.617 62.934 62.300 0.029 0.000 1.106 288 V CB -0.356 31.495 31.823 0.047 0.000 0.826 288 V HN 0.828 nan 8.190 nan 0.000 0.465 289 A N 0.080 122.919 122.820 0.032 0.000 2.606 289 A HA 0.892 5.214 4.320 0.002 0.000 0.293 289 A C -1.065 176.540 177.584 0.035 0.000 1.082 289 A CA -0.444 51.617 52.037 0.040 0.000 0.685 289 A CB 2.198 21.232 19.000 0.056 0.000 1.284 289 A HN 0.462 nan 8.150 nan 0.000 0.408 290 M N 1.051 120.679 119.600 0.046 0.000 2.426 290 M HA 0.476 4.957 4.480 0.002 0.000 0.289 290 M C -1.952 174.391 176.300 0.072 0.000 1.168 290 M CA -0.101 55.224 55.300 0.041 0.000 0.933 290 M CB 2.086 34.697 32.600 0.018 0.000 1.750 290 M HN 0.965 nan 8.290 nan 0.000 0.494 291 E N 1.900 122.152 120.200 0.087 0.000 2.340 291 E HA 0.759 5.111 4.350 0.002 0.000 0.273 291 E C -1.711 174.940 176.600 0.085 0.000 0.891 291 E CA -0.842 55.635 56.400 0.127 0.000 0.757 291 E CB 2.587 32.424 29.700 0.228 0.000 1.231 291 E HN 0.490 nan 8.360 nan 0.000 0.439 292 T N 1.849 116.464 114.554 0.102 0.000 2.841 292 T HA 0.231 4.583 4.350 0.002 0.000 0.285 292 T C -1.220 173.560 174.700 0.133 0.000 0.991 292 T CA -0.680 61.444 62.100 0.040 0.000 0.966 292 T CB 0.381 69.262 68.868 0.022 0.000 0.962 292 T HN 0.382 nan 8.240 nan 0.000 0.438 293 W N 3.119 124.331 121.300 -0.147 0.000 2.290 293 W HA 0.465 5.127 4.660 0.002 0.000 0.408 293 W C 1.096 177.437 176.519 -0.297 0.000 0.966 293 W CA -1.712 55.522 57.345 -0.185 0.000 1.579 293 W CB -1.313 28.064 29.460 -0.138 0.000 1.662 293 W HN 0.925 nan 8.180 nan 0.000 0.341 294 A N 1.496 124.112 122.820 -0.339 0.000 2.014 294 A HA -0.093 4.229 4.320 0.002 0.000 0.218 294 A C 1.957 179.425 177.584 -0.193 0.000 1.163 294 A CA 1.860 53.374 52.037 -0.871 0.000 0.652 294 A CB -0.109 18.422 19.000 -0.780 0.000 0.808 294 A HN 0.381 nan 8.150 nan 0.000 0.449 295 T N -0.396 114.061 114.554 -0.162 0.000 2.925 295 T HA 0.142 4.493 4.350 0.002 0.000 0.245 295 T C 0.240 174.556 174.700 -0.641 0.000 1.025 295 T CA 0.942 62.907 62.100 -0.224 0.000 1.149 295 T CB -0.047 68.708 68.868 -0.188 0.000 0.866 295 T HN 0.797 nan 8.240 nan 0.000 0.437 296 D N -0.223 119.852 120.400 -0.541 0.000 2.738 296 D HA 0.142 4.784 4.640 0.002 0.000 0.308 296 D C -1.601 174.542 176.300 -0.261 0.000 1.311 296 D CA -0.743 52.921 54.000 -0.559 0.000 0.799 296 D CB 0.035 40.600 40.800 -0.393 0.000 1.332 296 D HN 0.074 nan 8.370 nan 0.000 0.441 297 N N -0.282 118.329 118.700 -0.148 0.000 2.514 297 N HA 0.103 4.844 4.740 0.002 0.000 0.277 297 N C 0.820 176.036 175.510 -0.491 0.000 1.126 297 N CA -0.666 52.310 53.050 -0.123 0.000 0.978 297 N CB 1.289 39.791 38.487 0.024 0.000 1.106 297 N HN 0.201 nan 8.380 nan 0.000 0.461 298 K N 1.519 121.270 120.400 -1.083 0.000 2.228 298 K HA 0.021 4.342 4.320 0.002 0.000 0.202 298 K C 0.203 176.668 176.600 -0.225 0.000 1.051 298 K CA 1.068 56.861 56.287 -0.824 0.000 0.960 298 K CB -0.205 31.536 32.500 -1.266 0.000 0.743 298 K HN 0.540 nan 8.250 nan 0.000 0.458 299 F N -1.802 118.084 119.950 -0.107 0.000 2.643 299 F HA 0.686 5.214 4.527 0.003 0.000 0.314 299 F C -0.945 174.924 175.800 0.114 0.000 1.096 299 F CA -2.249 55.785 58.000 0.055 0.000 0.953 299 F CB 0.696 39.786 39.000 0.151 0.000 1.345 299 F HN -0.193 nan 8.300 nan 0.000 0.468 300 A N 3.127 126.204 122.820 0.428 0.000 2.438 300 A HA 0.393 4.715 4.320 0.002 0.000 0.280 300 A C -0.111 177.719 177.584 0.409 0.000 1.160 300 A CA -0.324 51.886 52.037 0.289 0.000 0.821 300 A CB -0.543 18.586 19.000 0.215 0.000 1.101 300 A HN 0.706 nan 8.150 nan 0.000 0.515 301 I N 3.125 123.825 120.570 0.217 0.000 2.471 301 I HA 0.152 4.324 4.170 0.002 0.000 0.286 301 I C 0.619 176.869 176.117 0.223 0.000 1.079 301 I CA 0.709 62.150 61.300 0.235 0.000 1.398 301 I CB 1.007 39.032 38.000 0.043 0.000 1.403 301 I HN 0.606 nan 8.210 nan 0.000 0.530 302 S N 6.433 122.312 115.700 0.298 0.000 2.608 302 S HA 0.280 4.751 4.470 0.002 0.000 0.291 302 S C 1.187 175.972 174.600 0.309 0.000 1.146 302 S CA -0.667 57.685 58.200 0.252 0.000 1.043 302 S CB 1.108 64.448 63.200 0.234 0.000 1.037 302 S HN 0.659 nan 8.310 nan 0.000 0.520 303 E N 2.796 123.135 120.200 0.232 0.000 2.204 303 E HA -0.138 4.214 4.350 0.002 0.000 0.194 303 E C 0.259 177.092 176.600 0.389 0.000 0.989 303 E CA 0.600 57.160 56.400 0.266 0.000 0.824 303 E CB -0.649 29.140 29.700 0.148 0.000 0.756 303 E HN 0.513 nan 8.360 nan 0.000 0.477 304 N N 2.733 121.580 118.700 0.246 0.000 2.430 304 N HA 0.045 4.787 4.740 0.002 0.000 0.265 304 N C -1.640 173.865 175.510 -0.008 0.000 1.100 304 N CA -2.062 51.055 53.050 0.113 0.000 0.961 304 N CB 1.481 40.010 38.487 0.070 0.000 1.075 304 N HN -0.172 nan 8.380 nan 0.000 0.478 305 P HA -0.130 nan 4.420 nan 0.000 0.218 305 P C 1.505 178.583 177.300 -0.371 0.000 1.149 305 P CA 1.026 63.564 63.100 -0.936 0.000 0.817 305 P CB 0.555 31.576 31.700 -1.132 0.000 0.785 306 L N -1.005 120.097 121.223 -0.201 0.000 2.109 306 L HA -0.091 4.250 4.340 0.002 0.000 0.207 306 L C 2.633 179.494 176.870 -0.015 0.000 1.086 306 L CA 0.930 55.708 54.840 -0.103 0.000 0.760 306 L CB -0.697 41.326 42.059 -0.060 0.000 0.910 306 L HN -0.124 nan 8.230 nan 0.000 0.437 307 I N -0.272 120.310 120.570 0.020 0.000 2.252 307 I HA -0.220 3.951 4.170 0.002 0.000 0.245 307 I C 2.528 178.710 176.117 0.108 0.000 1.102 307 I CA 1.581 62.923 61.300 0.071 0.000 1.385 307 I CB -1.573 36.482 38.000 0.091 0.000 1.064 307 I HN 0.243 nan 8.210 nan 0.000 0.414 308 T N 1.900 116.547 114.554 0.156 0.000 2.746 308 T HA -0.154 4.198 4.350 0.002 0.000 0.267 308 T C 1.986 176.827 174.700 0.235 0.000 1.039 308 T CA 1.180 63.448 62.100 0.280 0.000 1.142 308 T CB -0.470 68.643 68.868 0.408 0.000 0.866 308 T HN 0.192 nan 8.240 nan 0.000 0.444 309 L N 1.550 122.847 121.223 0.125 0.000 2.012 309 L HA -0.020 4.321 4.340 0.002 0.000 0.210 309 L C 2.448 179.439 176.870 0.202 0.000 1.073 309 L CA 1.822 56.737 54.840 0.126 0.000 0.748 309 L CB -0.634 41.370 42.059 -0.093 0.000 0.891 309 L HN 0.072 nan 8.230 nan 0.000 0.431 310 R N -0.886 119.705 120.500 0.151 0.000 2.075 310 R HA -0.130 4.211 4.340 0.002 0.000 0.232 310 R C 2.005 178.344 176.300 0.065 0.000 1.126 310 R CA 1.370 57.571 56.100 0.168 0.000 0.963 310 R CB -0.070 30.308 30.300 0.131 0.000 0.858 310 R HN 0.402 nan 8.270 nan 0.000 0.435 311 E N -0.116 120.062 120.200 -0.038 0.000 2.208 311 E HA -0.160 4.192 4.350 0.002 0.000 0.193 311 E C 1.548 177.852 176.600 -0.494 0.000 0.988 311 E CA 0.661 56.881 56.400 -0.300 0.000 0.828 311 E CB -0.267 29.140 29.700 -0.489 0.000 0.763 311 E HN 0.299 nan 8.360 nan 0.000 0.478 312 F N 1.010 120.756 119.950 -0.340 0.000 2.206 312 F HA -0.106 4.423 4.527 0.002 0.000 0.298 312 F C 1.940 177.860 175.800 0.200 0.000 1.090 312 F CA 0.970 58.995 58.000 0.043 0.000 1.323 312 F CB 0.007 39.185 39.000 0.297 0.000 1.028 312 F HN -0.086 nan 8.300 nan 0.000 0.492 313 M N 0.136 119.762 119.600 0.044 0.000 2.319 313 M HA -0.102 4.380 4.480 0.002 0.000 0.265 313 M C 1.953 178.231 176.300 -0.037 0.000 1.068 313 M CA 1.179 56.469 55.300 -0.016 0.000 1.118 313 M CB -1.135 31.549 32.600 0.140 0.000 1.395 313 M HN 0.119 nan 8.290 nan 0.000 0.435 314 K N -0.984 119.408 120.400 -0.014 0.000 2.057 314 K HA -0.179 4.143 4.320 0.002 0.000 0.206 314 K C 2.040 178.677 176.600 0.062 0.000 1.050 314 K CA 1.253 57.540 56.287 0.000 0.000 0.935 314 K CB -0.328 32.170 32.500 -0.003 0.000 0.715 314 K HN 0.236 nan 8.250 nan 0.000 0.439 315 Y N 2.363 122.673 120.300 0.016 0.000 2.145 315 Y HA -0.262 4.290 4.550 0.002 0.000 0.286 315 Y C 2.299 178.310 175.900 0.185 0.000 1.145 315 Y CA 1.951 60.196 58.100 0.242 0.000 1.148 315 Y CB -0.110 38.566 38.460 0.360 0.000 0.981 315 Y HN -0.008 nan 8.280 nan 0.000 0.507 316 R N 0.384 120.813 120.500 -0.119 0.000 2.148 316 R HA -0.084 4.258 4.340 0.002 0.000 0.223 316 R C 2.368 178.573 176.300 -0.157 0.000 1.088 316 R CA 1.590 57.571 56.100 -0.198 0.000 0.985 316 R CB -0.620 29.530 30.300 -0.250 0.000 0.880 316 R HN 0.290 nan 8.270 nan 0.000 0.451 317 R N 0.276 120.698 120.500 -0.130 0.000 2.090 317 R HA -0.080 4.262 4.340 0.002 0.000 0.228 317 R C 0.723 176.911 176.300 -0.188 0.000 1.110 317 R CA 1.858 57.886 56.100 -0.122 0.000 0.973 317 R CB 0.032 30.277 30.300 -0.092 0.000 0.869 317 R HN 0.346 nan 8.270 nan 0.000 0.440 318 D N -1.310 118.927 120.400 -0.272 0.000 2.327 318 D HA -0.006 4.635 4.640 0.002 0.000 0.205 318 D C 1.007 176.827 176.300 -0.800 0.000 0.989 318 D CA 0.845 54.527 54.000 -0.531 0.000 0.873 318 D CB 0.288 40.710 40.800 -0.630 0.000 0.955 318 D HN 0.242 nan 8.370 nan 0.000 0.515 319 F N 0.169 119.908 119.950 -0.352 0.000 2.640 319 F HA 0.190 4.718 4.527 0.002 0.000 0.285 319 F C 0.835 176.469 175.800 -0.277 0.000 1.031 319 F CA -0.438 57.336 58.000 -0.377 0.000 1.240 319 F CB 0.746 39.340 39.000 -0.676 0.000 1.011 319 F HN -0.265 nan 8.300 nan 0.000 0.656 320 I N 3.574 124.069 120.570 -0.125 0.000 2.505 320 I HA 0.021 4.192 4.170 0.002 0.000 0.287 320 I C 0.794 176.900 176.117 -0.018 0.000 1.104 320 I CA 0.364 61.652 61.300 -0.021 0.000 1.387 320 I CB 0.121 38.126 38.000 0.007 0.000 1.404 320 I HN 0.394 nan 8.210 nan 0.000 0.528 321 K N 5.745 126.153 120.400 0.013 0.000 2.478 321 K HA 0.245 4.566 4.320 0.002 0.000 0.205 321 K C -0.081 176.533 176.600 0.023 0.000 1.033 321 K CA -0.418 55.873 56.287 0.006 0.000 1.091 321 K CB 0.607 33.108 32.500 0.001 0.000 0.844 321 K HN 0.522 nan 8.250 nan 0.000 0.507 322 E N 1.729 121.952 120.200 0.038 0.000 2.248 322 E HA 0.261 4.612 4.350 0.002 0.000 0.272 322 E C -0.633 175.992 176.600 0.043 0.000 1.008 322 E CA -0.891 55.536 56.400 0.044 0.000 0.856 322 E CB 1.128 30.863 29.700 0.058 0.000 1.120 322 E HN -0.121 nan 8.360 nan 0.000 0.397 323 K N 1.535 121.961 120.400 0.042 0.000 2.258 323 K HA 0.309 4.631 4.320 0.002 0.000 0.284 323 K C -0.204 176.431 176.600 0.058 0.000 1.051 323 K CA -0.269 56.046 56.287 0.046 0.000 0.923 323 K CB 1.031 33.555 32.500 0.040 0.000 1.046 323 K HN 0.751 nan 8.250 nan 0.000 0.474 324 S N 0.614 116.353 115.700 0.067 0.000 2.547 324 S HA 0.308 4.779 4.470 0.002 0.000 0.270 324 S C -0.154 174.504 174.600 0.096 0.000 1.150 324 S CA -0.824 57.425 58.200 0.082 0.000 0.850 324 S CB 1.367 64.618 63.200 0.084 0.000 1.118 324 S HN 0.375 nan 8.310 nan 0.000 0.461 325 D N 1.173 121.642 120.400 0.115 0.000 2.194 325 D HA 0.330 4.971 4.640 0.002 0.000 0.204 325 D C 0.784 177.171 176.300 0.145 0.000 0.964 325 D CA 1.568 55.650 54.000 0.137 0.000 0.846 325 D CB 0.029 40.922 40.800 0.156 0.000 0.962 325 D HN 0.888 nan 8.370 nan 0.000 0.490 326 A N -0.059 122.848 122.820 0.145 0.000 2.520 326 A HA 0.551 4.872 4.320 0.002 0.000 0.298 326 A C -1.290 176.382 177.584 0.146 0.000 1.051 326 A CA -0.586 51.543 52.037 0.153 0.000 0.690 326 A CB 1.905 21.049 19.000 0.239 0.000 1.281 326 A HN -0.109 nan 8.150 nan 0.000 0.402 327 V N 4.045 124.010 119.914 0.085 0.000 2.378 327 V HA 0.444 4.566 4.120 0.002 0.000 0.288 327 V C -0.631 175.544 176.094 0.135 0.000 1.016 327 V CA -0.434 61.952 62.300 0.143 0.000 0.840 327 V CB 1.222 33.126 31.823 0.136 0.000 0.994 327 V HN 0.905 nan 8.190 nan 0.000 0.431 328 H N 3.952 123.142 119.070 0.201 0.000 2.524 328 H HA 0.508 5.065 4.556 0.002 0.000 0.353 328 H C -0.802 174.450 175.328 -0.126 0.000 1.136 328 H CA -0.712 55.392 56.048 0.095 0.000 1.193 328 H CB 2.800 32.545 29.762 -0.028 0.000 1.558 328 H HN 0.479 nan 8.280 nan 0.000 0.515 329 L N 3.231 124.275 121.223 -0.299 0.000 2.289 329 L HA 0.292 4.634 4.340 0.002 0.000 0.285 329 L C -1.068 175.804 176.870 0.002 0.000 1.049 329 L CA 0.017 54.514 54.840 -0.572 0.000 0.804 329 L CB 0.111 41.444 42.059 -1.210 0.000 1.195 329 L HN 0.485 nan 8.230 nan 0.000 0.428 330 F N 4.244 124.070 119.950 -0.206 0.000 2.293 330 F HA 0.264 4.792 4.527 0.002 0.000 0.370 330 F C 0.604 176.328 175.800 -0.126 0.000 1.090 330 F CA -0.768 57.183 58.000 -0.082 0.000 1.133 330 F CB 1.385 40.377 39.000 -0.013 0.000 1.360 330 F HN 0.558 nan 8.300 nan 0.000 0.489 331 S N 2.351 118.077 115.700 0.044 0.000 2.499 331 S HA 0.324 4.796 4.470 0.002 0.000 0.279 331 S C 1.109 175.666 174.600 -0.072 0.000 1.219 331 S CA -0.255 57.894 58.200 -0.085 0.000 1.062 331 S CB 1.488 64.587 63.200 -0.168 0.000 0.978 331 S HN 0.784 nan 8.310 nan 0.000 0.489 332 G N 3.139 111.859 108.800 -0.133 0.000 2.511 332 G HA2 0.021 3.982 3.960 0.002 0.000 0.217 332 G HA3 0.021 3.982 3.960 0.002 0.000 0.217 332 G C 0.767 175.552 174.900 -0.193 0.000 1.133 332 G CA 0.565 45.528 45.100 -0.229 0.000 0.792 332 G HN 0.849 nan 8.290 nan 0.000 0.539 333 S N -0.974 114.610 115.700 -0.193 0.000 2.640 333 S HA 0.584 5.055 4.470 0.002 0.000 0.262 333 S C -0.304 174.138 174.600 -0.263 0.000 1.232 333 S CA -0.458 57.619 58.200 -0.206 0.000 0.988 333 S CB 1.408 64.478 63.200 -0.217 0.000 1.034 333 S HN 0.125 nan 8.310 nan 0.000 0.569 334 Q N -0.566 119.078 119.800 -0.259 0.000 2.356 334 Q HA 0.626 4.968 4.340 0.002 0.000 0.270 334 Q C -1.660 174.191 176.000 -0.249 0.000 1.058 334 Q CA -0.504 55.156 55.803 -0.239 0.000 0.802 334 Q CB 1.159 29.855 28.738 -0.070 0.000 1.303 334 Q HN 0.605 nan 8.270 nan 0.000 0.444 335 F N 0.874 120.844 119.950 0.033 0.000 2.378 335 F HA 0.214 4.743 4.527 0.002 0.000 0.319 335 F C 1.584 177.398 175.800 0.023 0.000 1.155 335 F CA -0.137 57.880 58.000 0.029 0.000 1.157 335 F CB 0.669 39.684 39.000 0.025 0.000 1.252 335 F HN 0.697 nan 8.300 nan 0.000 0.550 336 E N 0.318 120.666 120.200 0.246 0.000 2.006 336 E HA -0.073 4.279 4.350 0.002 0.000 0.192 336 E C 0.662 177.322 176.600 0.099 0.000 0.993 336 E CA 1.260 57.738 56.400 0.130 0.000 0.808 336 E CB -0.228 29.535 29.700 0.104 0.000 0.764 336 E HN 0.605 nan 8.360 nan 0.000 0.449 337 S N 0.351 116.103 115.700 0.086 0.000 2.600 337 S HA 0.108 4.579 4.470 0.002 0.000 0.265 337 S C 1.015 175.642 174.600 0.045 0.000 1.325 337 S CA -0.517 57.708 58.200 0.042 0.000 1.002 337 S CB 1.632 64.837 63.200 0.008 0.000 0.921 337 S HN -0.022 nan 8.310 nan 0.000 0.554 338 S N 0.284 115.989 115.700 0.009 0.000 2.465 338 S HA -0.019 4.453 4.470 0.002 0.000 0.241 338 S C 0.806 175.372 174.600 -0.055 0.000 1.000 338 S CA 0.763 58.958 58.200 -0.009 0.000 0.964 338 S CB -0.409 62.759 63.200 -0.053 0.000 0.763 338 S HN 0.533 nan 8.310 nan 0.000 0.512 339 R N 2.604 123.068 120.500 -0.060 0.000 2.457 339 R HA 0.085 4.426 4.340 0.002 0.000 0.335 339 R C 1.092 177.392 176.300 0.000 0.000 1.003 339 R CA -0.128 55.919 56.100 -0.088 0.000 1.003 339 R CB -0.208 30.031 30.300 -0.103 0.000 0.950 339 R HN 0.281 nan 8.270 nan 0.000 0.428 340 S N 0.685 116.401 115.700 0.027 0.000 2.607 340 S HA 0.200 4.672 4.470 0.002 0.000 0.224 340 S C 0.883 175.595 174.600 0.187 0.000 0.969 340 S CA 0.160 58.462 58.200 0.170 0.000 0.927 340 S CB 0.349 63.663 63.200 0.190 0.000 0.772 340 S HN 0.607 nan 8.310 nan 0.000 0.533 341 G N -0.511 108.296 108.800 0.011 0.000 2.523 341 G HA2 0.630 4.592 3.960 0.002 0.000 0.291 341 G HA3 0.630 4.592 3.960 0.002 0.000 0.291 341 G C -2.015 172.786 174.900 -0.165 0.000 1.450 341 G CA -0.313 44.757 45.100 -0.050 0.000 0.790 341 G HN 0.681 nan 8.290 nan 0.000 0.496 342 A N -0.907 121.815 122.820 -0.164 0.000 2.427 342 A HA 1.041 5.362 4.320 0.002 0.000 0.298 342 A C -0.294 177.222 177.584 -0.115 0.000 1.036 342 A CA 0.196 52.137 52.037 -0.160 0.000 0.701 342 A CB 1.471 20.321 19.000 -0.249 0.000 1.250 342 A HN 2.450 nan 8.150 nan 0.000 0.412 343 A N 1.308 124.093 122.820 -0.058 0.000 2.549 343 A HA 0.723 5.045 4.320 0.002 0.000 0.297 343 A C -1.328 176.227 177.584 -0.048 0.000 1.061 343 A CA -0.544 51.464 52.037 -0.048 0.000 0.690 343 A CB 0.676 19.778 19.000 0.169 0.000 1.287 343 A HN 0.821 nan 8.150 nan 0.000 0.402 344 Y N 1.986 122.358 120.300 0.121 0.000 2.442 344 Y HA 0.186 4.738 4.550 0.002 0.000 0.330 344 Y C 0.925 176.845 175.900 0.033 0.000 1.129 344 Y CA -0.043 58.099 58.100 0.071 0.000 1.365 344 Y CB 0.510 39.008 38.460 0.063 0.000 1.233 344 Y HN 0.363 nan 8.280 nan 0.000 0.529 345 I N 3.574 124.211 120.570 0.110 0.000 2.587 345 I HA 0.003 4.174 4.170 0.002 0.000 0.284 345 I C 1.136 177.270 176.117 0.028 0.000 1.134 345 I CA 0.359 61.631 61.300 -0.046 0.000 1.410 345 I CB -0.091 37.838 38.000 -0.119 0.000 1.392 345 I HN 0.992 nan 8.210 nan 0.000 0.545 346 G N 5.097 113.849 108.800 -0.080 0.000 2.272 346 G HA2 -0.218 3.744 3.960 0.002 0.000 0.280 346 G HA3 -0.218 3.744 3.960 0.002 0.000 0.280 346 G C 0.893 175.893 174.900 0.167 0.000 1.067 346 G CA 0.275 45.331 45.100 -0.073 0.000 0.902 346 G HN 0.968 nan 8.290 nan 0.000 0.500 347 G N -0.503 108.394 108.800 0.162 0.000 2.662 347 G HA2 0.412 4.373 3.960 0.002 0.000 0.212 347 G HA3 0.412 4.373 3.960 0.002 0.000 0.212 347 G C 0.962 175.989 174.900 0.211 0.000 1.141 347 G CA 0.502 45.723 45.100 0.202 0.000 0.797 347 G HN 1.147 nan 8.290 nan 0.000 0.531 348 I N -1.147 119.569 120.570 0.243 0.000 3.003 348 I HA 0.184 4.355 4.170 0.002 0.000 0.294 348 I C 1.420 177.681 176.117 0.239 0.000 1.237 348 I CA -1.056 60.392 61.300 0.248 0.000 1.417 348 I CB -0.386 37.793 38.000 0.298 0.000 1.340 348 I HN 0.152 nan 8.210 nan 0.000 0.594 349 c N 0.598 119.317 118.600 0.198 0.000 5.421 349 c HA -0.220 4.351 4.570 0.002 0.000 0.284 349 c C 1.176 175.352 174.090 0.142 0.000 1.996 349 c CA 0.955 57.388 56.329 0.173 0.000 1.808 349 c CB -2.940 39.691 42.510 0.202 0.000 2.619 349 c HN 1.225 nan 8.230 nan 0.000 0.505 350 S N -0.269 115.513 115.700 0.137 0.000 2.586 350 S HA 0.589 5.060 4.470 0.002 0.000 0.274 350 S C 0.581 175.223 174.600 0.070 0.000 1.281 350 S CA -0.077 58.183 58.200 0.100 0.000 1.035 350 S CB 1.070 64.320 63.200 0.085 0.000 0.962 350 S HN 0.498 nan 8.310 nan 0.000 0.512 351 L N 4.176 125.427 121.223 0.047 0.000 2.131 351 L HA 0.259 4.601 4.340 0.002 0.000 0.206 351 L C 1.646 178.516 176.870 -0.001 0.000 1.087 351 L CA 1.149 56.003 54.840 0.023 0.000 0.767 351 L CB -0.131 41.938 42.059 0.016 0.000 0.917 351 L HN 0.791 nan 8.230 nan 0.000 0.441 352 L N -1.033 120.178 121.223 -0.020 0.000 2.513 352 L HA 0.078 4.420 4.340 0.002 0.000 0.222 352 L C 1.778 178.580 176.870 -0.113 0.000 1.096 352 L CA 0.125 54.929 54.840 -0.060 0.000 0.857 352 L CB 0.025 42.034 42.059 -0.083 0.000 1.026 352 L HN 0.070 nan 8.230 nan 0.000 0.469 353 K N -0.328 120.014 120.400 -0.097 0.000 2.380 353 K HA 0.250 4.571 4.320 0.002 0.000 0.198 353 K C 0.969 177.664 176.600 0.158 0.000 1.070 353 K CA 0.211 56.407 56.287 -0.152 0.000 1.040 353 K CB 0.668 33.043 32.500 -0.208 0.000 0.903 353 K HN 0.058 nan 8.250 nan 0.000 0.549 354 G N 1.270 110.144 108.800 0.124 0.000 2.916 354 G HA2 0.434 4.395 3.960 0.002 0.000 0.280 354 G HA3 0.434 4.395 3.960 0.002 0.000 0.280 354 G C 0.088 175.053 174.900 0.107 0.000 0.758 354 G CA 0.425 45.610 45.100 0.143 0.000 1.993 354 G HN 0.229 nan 8.290 nan 0.000 0.564 355 G N -0.787 108.074 108.800 0.101 0.000 2.322 355 G HA2 0.719 4.680 3.960 0.002 0.000 0.295 355 G HA3 0.719 4.680 3.960 0.002 0.000 0.295 355 G C -0.516 174.268 174.900 -0.193 0.000 1.369 355 G CA 0.146 45.155 45.100 -0.152 0.000 0.821 355 G HN 1.111 nan 8.290 nan 0.000 0.536 356 G N -2.162 106.374 108.800 -0.440 0.000 2.649 356 G HA2 0.760 4.721 3.960 0.002 0.000 0.290 356 G HA3 0.760 4.721 3.960 0.002 0.000 0.290 356 G C -1.762 173.202 174.900 0.107 0.000 1.426 356 G CA 0.082 45.169 45.100 -0.023 0.000 0.794 356 G HN 1.713 nan 8.290 nan 0.000 0.483 357 V N 0.382 120.365 119.914 0.114 0.000 2.604 357 V HA 0.727 4.848 4.120 0.002 0.000 0.305 357 V C -1.276 174.958 176.094 0.233 0.000 1.043 357 V CA -1.044 61.322 62.300 0.110 0.000 0.888 357 V CB 1.820 33.696 31.823 0.089 0.000 0.995 357 V HN 0.717 nan 8.190 nan 0.000 0.429 358 N N 5.101 123.985 118.700 0.307 0.000 2.352 358 N HA 0.348 5.089 4.740 0.002 0.000 0.291 358 N C -1.102 174.564 175.510 0.259 0.000 1.040 358 N CA -0.585 52.649 53.050 0.306 0.000 0.864 358 N CB 2.525 41.182 38.487 0.283 0.000 1.440 358 N HN 0.887 nan 8.380 nan 0.000 0.483 359 E N 1.179 121.537 120.200 0.263 0.000 2.371 359 E HA 0.201 4.552 4.350 0.002 0.000 0.257 359 E C -0.674 175.940 176.600 0.024 0.000 1.134 359 E CA -0.543 55.880 56.400 0.038 0.000 0.919 359 E CB 0.922 30.620 29.700 -0.003 0.000 1.025 359 E HN 0.325 nan 8.360 nan 0.000 0.438 360 F N 0.678 120.542 119.950 -0.143 0.000 2.459 360 F HA 0.461 4.990 4.527 0.002 0.000 0.346 360 F C 0.510 176.253 175.800 -0.095 0.000 1.128 360 F CA 1.106 59.030 58.000 -0.127 0.000 1.268 360 F CB 0.964 39.886 39.000 -0.129 0.000 1.161 360 F HN 0.650 nan 8.300 nan 0.000 0.583 361 G N 4.268 112.409 108.800 -1.098 0.000 2.570 361 G HA2 0.279 4.241 3.960 0.002 0.000 0.310 361 G HA3 0.279 4.241 3.960 0.002 0.000 0.310 361 G C -1.513 172.876 174.900 -0.850 0.000 1.266 361 G CA -1.070 43.520 45.100 -0.850 0.000 0.825 361 G HN 0.461 nan 8.290 nan 0.000 0.483 362 K N 0.160 120.287 120.400 -0.454 0.000 2.126 362 K HA 0.364 4.685 4.320 0.002 0.000 0.257 362 K C 1.514 177.971 176.600 -0.239 0.000 1.007 362 K CA -0.230 55.895 56.287 -0.270 0.000 0.928 362 K CB 0.973 33.352 32.500 -0.201 0.000 1.013 362 K HN 0.443 nan 8.250 nan 0.000 0.473 363 T N 1.600 116.041 114.554 -0.188 0.000 2.665 363 T HA -0.180 4.171 4.350 0.002 0.000 0.268 363 T C 1.017 175.572 174.700 -0.241 0.000 1.035 363 T CA 2.181 64.100 62.100 -0.302 0.000 1.151 363 T CB -0.215 68.488 68.868 -0.274 0.000 0.862 363 T HN 0.561 nan 8.240 nan 0.000 0.438 364 D N 0.467 120.756 120.400 -0.185 0.000 2.144 364 D HA 0.010 4.651 4.640 0.002 0.000 0.200 364 D C 1.897 178.096 176.300 -0.167 0.000 0.978 364 D CA 0.367 54.270 54.000 -0.160 0.000 0.833 364 D CB -0.236 40.481 40.800 -0.138 0.000 0.961 364 D HN 0.137 nan 8.370 nan 0.000 0.470 365 L N -0.111 120.994 121.223 -0.197 0.000 2.072 365 L HA 0.056 4.398 4.340 0.002 0.000 0.205 365 L C 1.982 178.740 176.870 -0.186 0.000 1.079 365 L CA 1.361 56.071 54.840 -0.216 0.000 0.752 365 L CB -0.192 41.705 42.059 -0.271 0.000 0.906 365 L HN 0.056 nan 8.230 nan 0.000 0.436 366 M N -1.651 117.815 119.600 -0.223 0.000 2.319 366 M HA -0.092 4.389 4.480 0.002 0.000 0.265 366 M C 2.072 178.273 176.300 -0.164 0.000 1.068 366 M CA 1.304 56.470 55.300 -0.223 0.000 1.118 366 M CB -0.047 32.346 32.600 -0.345 0.000 1.395 366 M HN 0.382 nan 8.290 nan 0.000 0.435 367 A N -0.588 122.138 122.820 -0.156 0.000 1.972 367 A HA -0.098 4.224 4.320 0.002 0.000 0.219 367 A C 1.990 179.537 177.584 -0.063 0.000 1.169 367 A CA 1.429 53.402 52.037 -0.107 0.000 0.635 367 A CB -0.797 18.133 19.000 -0.116 0.000 0.810 367 A HN 0.356 nan 8.150 nan 0.000 0.446 368 V N -0.629 119.250 119.914 -0.059 0.000 2.379 368 V HA -0.189 3.933 4.120 0.002 0.000 0.245 368 V C 2.710 178.814 176.094 0.015 0.000 1.044 368 V CA 2.374 64.662 62.300 -0.019 0.000 1.036 368 V CB -1.138 30.684 31.823 -0.002 0.000 0.664 368 V HN 0.573 nan 8.190 nan 0.000 0.453 369 T N 0.554 115.119 114.554 0.018 0.000 2.720 369 T HA -0.192 4.160 4.350 0.002 0.000 0.268 369 T C 1.864 176.574 174.700 0.017 0.000 1.037 369 T CA 1.883 64.004 62.100 0.036 0.000 1.144 369 T CB -0.301 68.589 68.868 0.036 0.000 0.864 369 T HN 0.297 nan 8.240 nan 0.000 0.444 370 L N 1.203 122.424 121.223 -0.003 0.000 2.109 370 L HA 0.231 4.572 4.340 0.002 0.000 0.207 370 L C 2.529 179.364 176.870 -0.058 0.000 1.086 370 L CA 1.604 56.415 54.840 -0.049 0.000 0.760 370 L CB -0.915 41.125 42.059 -0.031 0.000 0.910 370 L HN 0.192 nan 8.230 nan 0.000 0.437 371 A N -0.461 122.375 122.820 0.027 0.000 1.972 371 A HA -0.219 4.102 4.320 0.002 0.000 0.219 371 A C 2.138 179.924 177.584 0.337 0.000 1.169 371 A CA 1.616 53.801 52.037 0.247 0.000 0.635 371 A CB -0.548 18.619 19.000 0.278 0.000 0.810 371 A HN 0.758 nan 8.150 nan 0.000 0.446 372 Q N -1.795 118.088 119.800 0.139 0.000 2.354 372 Q HA 0.100 4.441 4.340 0.002 0.000 0.203 372 Q C 1.820 177.819 176.000 -0.003 0.000 0.933 372 Q CA 1.194 57.045 55.803 0.080 0.000 0.901 372 Q CB -0.207 28.512 28.738 -0.032 0.000 1.007 372 Q HN 0.403 nan 8.270 nan 0.000 0.495 373 S N 1.296 117.008 115.700 0.020 0.000 2.357 373 S HA 0.064 4.535 4.470 0.002 0.000 0.221 373 S C 1.847 176.548 174.600 0.167 0.000 1.031 373 S CA 0.618 58.860 58.200 0.070 0.000 0.982 373 S CB -0.107 63.148 63.200 0.092 0.000 0.853 373 S HN 0.293 nan 8.310 nan 0.000 0.458 374 L N 1.025 122.304 121.223 0.093 0.000 2.201 374 L HA -0.054 4.287 4.340 0.002 0.000 0.212 374 L C 2.621 179.604 176.870 0.189 0.000 1.105 374 L CA 0.876 55.805 54.840 0.149 0.000 0.775 374 L CB -0.515 41.549 42.059 0.008 0.000 0.913 374 L HN 0.311 nan 8.230 nan 0.000 0.440 375 A N -0.992 121.949 122.820 0.202 0.000 1.933 375 A HA -0.241 4.081 4.320 0.002 0.000 0.218 375 A C 2.058 179.683 177.584 0.068 0.000 1.175 375 A CA 1.383 53.449 52.037 0.047 0.000 0.628 375 A CB -0.784 18.288 19.000 0.119 0.000 0.814 375 A HN 0.449 nan 8.150 nan 0.000 0.444 376 H N -0.560 118.512 119.070 0.004 0.000 2.321 376 H HA -0.109 4.448 4.556 0.002 0.000 0.300 376 H C 1.885 177.194 175.328 -0.031 0.000 1.087 376 H CA 1.080 57.120 56.048 -0.013 0.000 1.319 376 H CB 0.105 29.881 29.762 0.022 0.000 1.379 376 H HN 0.436 nan 8.280 nan 0.000 0.501 377 N N 0.760 119.554 118.700 0.156 0.000 2.149 377 N HA -0.132 4.609 4.740 0.002 0.000 0.188 377 N C 1.639 177.124 175.510 -0.042 0.000 1.019 377 N CA 0.696 53.814 53.050 0.113 0.000 0.857 377 N CB -0.103 38.510 38.487 0.209 0.000 0.997 377 N HN 0.335 nan 8.380 nan 0.000 0.426 378 I N -0.509 119.999 120.570 -0.102 0.000 3.251 378 I HA 0.012 4.184 4.170 0.002 0.000 0.277 378 I C 1.413 177.159 176.117 -0.618 0.000 1.268 378 I CA 0.756 61.920 61.300 -0.225 0.000 1.449 378 I CB -0.784 37.060 38.000 -0.259 0.000 1.083 378 I HN 0.268 nan 8.210 nan 0.000 0.464 379 G N 0.997 109.424 108.800 -0.622 0.000 2.201 379 G HA2 -0.212 3.750 3.960 0.002 0.000 0.212 379 G HA3 -0.212 3.750 3.960 0.002 0.000 0.212 379 G C 0.451 175.221 174.900 -0.216 0.000 0.994 379 G CA -0.399 44.319 45.100 -0.636 0.000 0.644 379 G HN 0.289 nan 8.290 nan 0.000 0.508 380 I N 2.499 122.968 120.570 -0.168 0.000 2.421 380 I HA 0.312 4.484 4.170 0.002 0.000 0.291 380 I C 1.794 177.938 176.117 0.045 0.000 1.089 380 I CA 0.127 61.378 61.300 -0.083 0.000 1.354 380 I CB 0.577 38.460 38.000 -0.196 0.000 1.413 380 I HN 0.351 nan 8.210 nan 0.000 0.513 381 I N 1.603 122.184 120.570 0.020 0.000 4.181 381 I HA 0.268 4.439 4.170 0.002 0.000 0.331 381 I C 0.761 176.925 176.117 0.079 0.000 1.312 381 I CA -0.167 61.145 61.300 0.020 0.000 1.146 381 I CB 0.507 38.439 38.000 -0.113 0.000 1.074 381 I HN 0.596 nan 8.210 nan 0.000 0.402 382 S N 3.153 118.889 115.700 0.059 0.000 3.551 382 S HA -0.186 4.285 4.470 0.002 0.000 0.547 382 S C 0.079 174.684 174.600 0.009 0.000 0.699 382 S CA 0.394 58.624 58.200 0.049 0.000 1.399 382 S CB -1.536 61.704 63.200 0.067 0.000 0.922 382 S HN 0.753 nan 8.310 nan 0.000 0.818 383 D N 3.043 123.439 120.400 -0.006 0.000 2.502 383 D HA 0.048 4.689 4.640 0.002 0.000 0.249 383 D C 1.274 177.560 176.300 -0.023 0.000 1.188 383 D CA 0.486 54.467 54.000 -0.032 0.000 0.890 383 D CB 0.571 41.360 40.800 -0.019 0.000 1.140 383 D HN 0.668 nan 8.370 nan 0.000 0.505 384 K N 3.475 123.849 120.400 -0.044 0.000 2.103 384 K HA -0.102 4.219 4.320 0.002 0.000 0.204 384 K C 2.051 178.645 176.600 -0.010 0.000 1.052 384 K CA 0.392 56.663 56.287 -0.028 0.000 0.945 384 K CB 0.251 32.724 32.500 -0.044 0.000 0.722 384 K HN 0.334 nan 8.250 nan 0.000 0.443 385 R N 1.795 122.286 120.500 -0.015 0.000 2.073 385 R HA -0.133 4.209 4.340 0.002 0.000 0.234 385 R C 1.754 178.068 176.300 0.023 0.000 1.134 385 R CA 1.660 57.771 56.100 0.018 0.000 0.952 385 R CB 0.087 30.403 30.300 0.027 0.000 0.850 385 R HN 0.046 nan 8.270 nan 0.000 0.433 386 K N 0.168 120.577 120.400 0.016 0.000 2.155 386 K HA -0.070 4.252 4.320 0.002 0.000 0.203 386 K C 2.145 178.757 176.600 0.021 0.000 1.052 386 K CA 0.904 57.204 56.287 0.021 0.000 0.948 386 K CB -0.012 32.501 32.500 0.021 0.000 0.728 386 K HN 0.217 nan 8.250 nan 0.000 0.448 387 L N 0.509 121.742 121.223 0.017 0.000 2.027 387 L HA -0.155 4.187 4.340 0.002 0.000 0.206 387 L C 2.541 179.423 176.870 0.019 0.000 1.074 387 L CA 1.133 55.983 54.840 0.018 0.000 0.745 387 L CB -0.455 41.612 42.059 0.014 0.000 0.898 387 L HN 0.179 nan 8.230 nan 0.000 0.433 388 A N -1.129 121.703 122.820 0.020 0.000 1.969 388 A HA -0.214 4.107 4.320 0.002 0.000 0.218 388 A C 2.496 180.095 177.584 0.025 0.000 1.169 388 A CA 1.899 53.950 52.037 0.023 0.000 0.635 388 A CB -0.562 18.455 19.000 0.028 0.000 0.810 388 A HN 0.428 nan 8.150 nan 0.000 0.445 389 S N -1.544 114.172 115.700 0.026 0.000 2.436 389 S HA 0.275 4.746 4.470 0.002 0.000 0.228 389 S C 1.455 176.068 174.600 0.022 0.000 1.014 389 S CA 1.577 59.793 58.200 0.025 0.000 0.950 389 S CB -0.308 62.909 63.200 0.028 0.000 0.784 389 S HN 1.903 nan 8.310 nan 0.000 0.504 390 G N 0.745 109.559 108.800 0.022 0.000 2.141 390 G HA2 -0.246 3.716 3.960 0.002 0.000 0.231 390 G HA3 -0.246 3.716 3.960 0.002 0.000 0.231 390 G C 0.451 175.364 174.900 0.022 0.000 0.984 390 G CA 0.625 45.738 45.100 0.021 0.000 0.660 390 G HN 0.573 nan 8.290 nan 0.000 0.525 391 E N -0.713 119.501 120.200 0.023 0.000 2.015 391 E HA -0.028 4.323 4.350 0.002 0.000 0.191 391 E C 0.810 177.426 176.600 0.026 0.000 0.991 391 E CA 1.269 57.684 56.400 0.024 0.000 0.802 391 E CB -0.035 29.680 29.700 0.026 0.000 0.759 391 E HN 0.518 nan 8.360 nan 0.000 0.447 392 c N 2.621 121.237 118.600 0.027 0.000 2.303 392 c HA 0.449 5.020 4.570 0.002 0.000 0.341 392 c C -0.298 173.811 174.090 0.032 0.000 1.244 392 c CA -0.817 55.531 56.329 0.031 0.000 1.765 392 c CB -0.209 42.321 42.510 0.033 0.000 2.379 392 c HN 0.196 nan 8.230 nan 0.000 0.530 393 K N 1.548 121.968 120.400 0.032 0.000 2.426 393 K HA 0.299 4.620 4.320 0.002 0.000 0.251 393 K C -0.696 175.925 176.600 0.036 0.000 0.941 393 K CA -0.432 55.874 56.287 0.032 0.000 0.808 393 K CB 1.934 34.449 32.500 0.025 0.000 1.265 393 K HN 0.690 nan 8.250 nan 0.000 0.432 394 c N 3.694 122.318 118.600 0.039 0.000 2.667 394 c HA 0.068 4.639 4.570 0.002 0.000 0.385 394 c C 1.516 175.623 174.090 0.029 0.000 1.299 394 c CA 0.127 56.481 56.329 0.042 0.000 1.554 394 c CB -1.567 40.973 42.510 0.050 0.000 2.275 394 c HN 0.757 nan 8.230 nan 0.000 0.588 395 E N 1.799 122.016 120.200 0.029 0.000 2.047 395 E HA -0.090 4.261 4.350 0.002 0.000 0.191 395 E C -0.003 176.594 176.600 -0.005 0.000 0.987 395 E CA 0.990 57.397 56.400 0.012 0.000 0.799 395 E CB 0.100 29.810 29.700 0.017 0.000 0.752 395 E HN 0.722 nan 8.360 nan 0.000 0.449 396 D N 1.115 121.525 120.400 0.016 0.000 2.456 396 D HA 0.081 4.722 4.640 0.002 0.000 0.219 396 D C -0.735 175.586 176.300 0.035 0.000 1.126 396 D CA 0.123 54.125 54.000 0.004 0.000 0.890 396 D CB 1.230 42.077 40.800 0.079 0.000 1.025 396 D HN -0.150 nan 8.370 nan 0.000 0.511 397 T N 1.876 116.418 114.554 -0.021 0.000 3.792 397 T HA -0.056 4.296 4.350 0.002 0.000 0.233 397 T C 0.302 174.998 174.700 -0.008 0.000 0.860 397 T CA -0.448 61.635 62.100 -0.028 0.000 0.915 397 T CB -0.399 68.433 68.868 -0.060 0.000 1.216 397 T HN 0.342 nan 8.240 nan 0.000 0.664 398 W N 2.588 123.816 121.300 -0.120 0.000 1.828 398 W HA 0.320 4.981 4.660 0.002 0.000 0.470 398 W C 0.894 177.306 176.519 -0.179 0.000 0.786 398 W CA -0.915 56.355 57.345 -0.125 0.000 1.816 398 W CB -1.361 28.049 29.460 -0.083 0.000 1.798 398 W HN 0.495 nan 8.180 nan 0.000 0.252 399 S N 2.125 117.793 115.700 -0.053 0.000 3.641 399 S HA -0.099 4.372 4.470 0.002 0.000 0.346 399 S C 0.715 175.067 174.600 -0.413 0.000 1.074 399 S CA 1.643 59.605 58.200 -0.396 0.000 1.026 399 S CB -1.474 61.615 63.200 -0.185 0.000 0.908 399 S HN 1.663 nan 8.310 nan 0.000 0.479 400 G N -0.642 107.999 108.800 -0.265 0.000 2.855 400 G HA2 -0.224 3.737 3.960 0.002 0.000 0.352 400 G HA3 -0.224 3.737 3.960 0.002 0.000 0.352 400 G C 0.080 175.026 174.900 0.077 0.000 1.415 400 G CA -0.331 44.781 45.100 0.021 0.000 0.871 400 G HN 1.423 nan 8.290 nan 0.000 0.543 401 c N 0.030 118.685 118.600 0.091 0.000 2.366 401 c HA 0.562 5.133 4.570 0.002 0.000 0.345 401 c C 2.141 176.216 174.090 -0.025 0.000 1.209 401 c CA -0.226 56.111 56.329 0.013 0.000 2.050 401 c CB 0.712 43.240 42.510 0.030 0.000 2.359 401 c HN 0.633 nan 8.230 nan 0.000 0.527 402 I N 2.330 122.787 120.570 -0.188 0.000 2.127 402 I HA -0.136 4.035 4.170 0.002 0.000 0.241 402 I C 2.164 178.216 176.117 -0.108 0.000 1.075 402 I CA 1.775 62.932 61.300 -0.238 0.000 1.334 402 I CB -0.632 36.978 38.000 -0.649 0.000 1.040 402 I HN 0.555 nan 8.210 nan 0.000 0.405 403 M N 0.404 119.984 119.600 -0.033 0.000 2.691 403 M HA 0.183 4.665 4.480 0.002 0.000 0.227 403 M C 1.031 177.336 176.300 0.009 0.000 1.120 403 M CA 0.152 55.477 55.300 0.041 0.000 1.034 403 M CB -1.567 31.127 32.600 0.157 0.000 1.675 403 M HN 0.248 nan 8.290 nan 0.000 0.514 404 G N 1.176 109.974 108.800 -0.004 0.000 4.477 404 G HA2 0.315 4.277 3.960 0.002 0.000 0.319 404 G HA3 0.315 4.277 3.960 0.002 0.000 0.319 404 G C 0.211 175.082 174.900 -0.047 0.000 1.391 404 G CA -0.522 44.578 45.100 -0.001 0.000 1.261 404 G HN 0.514 nan 8.290 nan 0.000 0.556 405 D N -0.385 119.938 120.400 -0.129 0.000 2.392 405 D HA -0.134 4.507 4.640 0.002 0.000 0.228 405 D C 1.802 177.952 176.300 -0.251 0.000 1.003 405 D CA 0.842 54.673 54.000 -0.281 0.000 0.917 405 D CB 0.184 40.771 40.800 -0.356 0.000 0.890 405 D HN 0.188 nan 8.370 nan 0.000 0.532 406 T N -1.351 113.124 114.554 -0.131 0.000 2.803 406 T HA -0.024 4.327 4.350 0.002 0.000 0.269 406 T C 0.930 175.564 174.700 -0.111 0.000 1.052 406 T CA 1.264 63.309 62.100 -0.092 0.000 1.136 406 T CB -0.470 68.380 68.868 -0.030 0.000 0.864 406 T HN 0.355 nan 8.240 nan 0.000 0.467 407 G N -0.808 107.902 108.800 -0.149 0.000 2.566 407 G HA2 0.570 4.531 3.960 0.002 0.000 0.311 407 G HA3 0.570 4.531 3.960 0.002 0.000 0.311 407 G C -1.896 172.618 174.900 -0.643 0.000 1.322 407 G CA -0.614 44.284 45.100 -0.336 0.000 0.969 407 G HN 0.428 nan 8.290 nan 0.000 0.490 408 Y N 2.957 122.737 120.300 -0.866 0.000 2.328 408 Y HA 0.461 5.012 4.550 0.002 0.000 0.333 408 Y C 0.070 175.572 175.900 -0.664 0.000 0.958 408 Y CA -0.856 56.843 58.100 -0.668 0.000 1.167 408 Y CB 1.237 39.515 38.460 -0.304 0.000 1.151 408 Y HN 0.736 nan 8.280 nan 0.000 0.470 409 Y N 2.548 122.863 120.300 0.024 0.000 2.892 409 Y HA 0.402 4.953 4.550 0.002 0.000 0.121 409 Y C -1.172 174.635 175.900 -0.155 0.000 0.920 409 Y CA -0.879 57.170 58.100 -0.085 0.000 1.885 409 Y CB 0.804 39.255 38.460 -0.015 0.000 1.241 409 Y HN 0.229 nan 8.280 nan 0.000 0.234 410 L N 2.282 123.681 121.223 0.292 0.000 2.392 410 L HA 0.581 4.923 4.340 0.002 0.000 0.262 410 L C -3.352 173.564 176.870 0.077 0.000 1.498 410 L CA -1.626 53.257 54.840 0.072 0.000 0.820 410 L CB 1.015 43.057 42.059 -0.028 0.000 0.990 410 L HN -0.074 nan 8.230 nan 0.000 0.520 411 P HA 0.222 nan 4.420 nan 0.000 0.267 411 P C -0.140 177.116 177.300 -0.074 0.000 1.205 411 P CA 0.137 63.273 63.100 0.060 0.000 0.765 411 P CB 0.982 32.741 31.700 0.099 0.000 0.828 412 K N 1.750 122.080 120.400 -0.118 0.000 2.440 412 K HA 0.230 4.552 4.320 0.002 0.000 0.207 412 K C -0.013 176.474 176.600 -0.188 0.000 1.112 412 K CA 0.457 56.640 56.287 -0.173 0.000 1.036 412 K CB 0.532 32.893 32.500 -0.232 0.000 0.935 412 K HN 0.228 nan 8.250 nan 0.000 0.564 413 K N -0.513 119.778 120.400 -0.183 0.000 2.435 413 K HA 0.377 4.698 4.320 0.002 0.000 0.251 413 K C -1.180 175.268 176.600 -0.253 0.000 0.954 413 K CA -0.880 55.318 56.287 -0.148 0.000 0.820 413 K CB 1.578 34.088 32.500 0.017 0.000 1.292 413 K HN -0.223 nan 8.250 nan 0.000 0.436 414 F N 0.850 120.790 119.950 -0.017 0.000 2.397 414 F HA 0.214 4.742 4.527 0.002 0.000 0.331 414 F C 1.265 177.062 175.800 -0.006 0.000 1.090 414 F CA -0.442 57.539 58.000 -0.032 0.000 1.065 414 F CB 1.407 40.353 39.000 -0.090 0.000 1.184 414 F HN 0.491 nan 8.300 nan 0.000 0.499 415 T N -0.719 113.957 114.554 0.202 0.000 2.813 415 T HA 0.041 4.392 4.350 0.002 0.000 0.297 415 T C 0.923 175.688 174.700 0.108 0.000 1.036 415 T CA -0.656 61.518 62.100 0.123 0.000 1.044 415 T CB 0.955 69.880 68.868 0.096 0.000 0.993 415 T HN 0.553 nan 8.240 nan 0.000 0.535 416 Q N 0.049 119.896 119.800 0.079 0.000 2.226 416 Q HA -0.073 4.268 4.340 0.002 0.000 0.204 416 Q C 2.386 178.417 176.000 0.052 0.000 0.975 416 Q CA 1.185 57.027 55.803 0.064 0.000 0.866 416 Q CB -0.906 27.869 28.738 0.061 0.000 0.915 416 Q HN 0.901 nan 8.270 nan 0.000 0.440 417 c N 0.790 119.422 118.600 0.053 0.000 2.440 417 c HA -0.067 4.504 4.570 0.002 0.000 0.278 417 c C 2.348 176.456 174.090 0.030 0.000 1.295 417 c CA 0.402 56.758 56.329 0.044 0.000 1.738 417 c CB -1.039 41.498 42.510 0.045 0.000 1.987 417 c HN 0.511 nan 8.230 nan 0.000 0.492 418 N N 1.325 120.046 118.700 0.036 0.000 2.120 418 N HA -0.045 4.697 4.740 0.002 0.000 0.188 418 N C 1.479 176.922 175.510 -0.112 0.000 1.024 418 N CA 1.324 54.366 53.050 -0.014 0.000 0.852 418 N CB -0.445 38.084 38.487 0.070 0.000 1.003 418 N HN 0.506 nan 8.380 nan 0.000 0.424 419 I N 1.169 121.678 120.570 -0.102 0.000 2.315 419 I HA -0.173 3.999 4.170 0.002 0.000 0.248 419 I C 2.031 177.985 176.117 -0.272 0.000 1.117 419 I CA 0.949 62.123 61.300 -0.210 0.000 1.404 419 I CB -0.152 37.772 38.000 -0.127 0.000 1.071 419 I HN 0.038 nan 8.210 nan 0.000 0.419 420 E N 1.055 121.223 120.200 -0.053 0.000 2.072 420 E HA -0.205 4.146 4.350 0.002 0.000 0.191 420 E C 2.046 178.687 176.600 0.069 0.000 0.985 420 E CA 1.160 57.595 56.400 0.060 0.000 0.801 420 E CB -0.213 29.537 29.700 0.084 0.000 0.750 420 E HN 0.569 nan 8.360 nan 0.000 0.452 421 E N -0.113 120.115 120.200 0.046 0.000 2.160 421 E HA -0.203 4.148 4.350 0.002 0.000 0.195 421 E C 1.925 178.613 176.600 0.146 0.000 0.991 421 E CA 0.870 57.318 56.400 0.080 0.000 0.810 421 E CB -0.190 29.531 29.700 0.035 0.000 0.742 421 E HN 0.216 nan 8.360 nan 0.000 0.466 422 Y N 0.982 121.225 120.300 -0.095 0.000 2.220 422 Y HA -0.159 4.392 4.550 0.002 0.000 0.291 422 Y C 2.082 178.031 175.900 0.083 0.000 1.129 422 Y CA 1.416 59.472 58.100 -0.072 0.000 1.161 422 Y CB -0.288 38.010 38.460 -0.269 0.000 0.997 422 Y HN 0.086 nan 8.280 nan 0.000 0.522 423 H N 0.001 119.048 119.070 -0.038 0.000 2.353 423 H HA -0.120 4.437 4.556 0.002 0.000 0.300 423 H C 1.714 177.036 175.328 -0.010 0.000 1.090 423 H CA 1.684 57.666 56.048 -0.110 0.000 1.327 423 H CB -0.500 29.229 29.762 -0.055 0.000 1.383 423 H HN 0.362 nan 8.280 nan 0.000 0.508 424 D N 0.061 120.577 120.400 0.194 0.000 2.178 424 D HA -0.134 4.507 4.640 0.002 0.000 0.201 424 D C 2.060 178.475 176.300 0.192 0.000 0.980 424 D CA 0.484 54.580 54.000 0.160 0.000 0.842 424 D CB -0.584 40.309 40.800 0.155 0.000 0.948 424 D HN 0.242 nan 8.370 nan 0.000 0.472 425 F N 1.040 121.040 119.950 0.082 0.000 2.163 425 F HA -0.029 4.499 4.527 0.002 0.000 0.297 425 F C 1.981 177.827 175.800 0.076 0.000 1.094 425 F CA 0.955 59.014 58.000 0.098 0.000 1.290 425 F CB -0.224 38.876 39.000 0.166 0.000 1.017 425 F HN -0.126 nan 8.300 nan 0.000 0.483 426 L N 0.073 121.326 121.223 0.051 0.000 2.109 426 L HA -0.194 4.147 4.340 0.002 0.000 0.207 426 L C 2.092 178.924 176.870 -0.063 0.000 1.086 426 L CA 1.059 55.872 54.840 -0.046 0.000 0.760 426 L CB -0.809 41.248 42.059 -0.004 0.000 0.910 426 L HN 0.136 nan 8.230 nan 0.000 0.437 427 N N -0.530 118.154 118.700 -0.027 0.000 2.396 427 N HA -0.135 4.607 4.740 0.002 0.000 0.180 427 N C 2.029 177.503 175.510 -0.060 0.000 1.028 427 N CA 1.394 54.421 53.050 -0.037 0.000 0.893 427 N CB 0.043 38.524 38.487 -0.010 0.000 0.967 427 N HN 0.259 nan 8.380 nan 0.000 0.440 428 S N -0.319 115.337 115.700 -0.074 0.000 2.489 428 S HA 0.097 4.568 4.470 0.002 0.000 0.228 428 S C 1.339 175.838 174.600 -0.169 0.000 0.995 428 S CA 1.185 59.329 58.200 -0.092 0.000 0.934 428 S CB 0.045 63.219 63.200 -0.043 0.000 0.771 428 S HN 0.456 nan 8.310 nan 0.000 0.522 429 G N -0.510 108.156 108.800 -0.223 0.000 2.168 429 G HA2 -0.037 3.925 3.960 0.002 0.000 0.197 429 G HA3 -0.037 3.925 3.960 0.002 0.000 0.197 429 G C 0.285 174.990 174.900 -0.325 0.000 0.997 429 G CA -0.217 44.739 45.100 -0.242 0.000 0.658 429 G HN 0.989 nan 8.290 nan 0.000 0.513 430 G N -0.873 107.572 108.800 -0.592 0.000 2.400 430 G HA2 0.633 4.594 3.960 0.002 0.000 0.301 430 G HA3 0.633 4.594 3.960 0.002 0.000 0.301 430 G C 1.125 175.713 174.900 -0.519 0.000 1.154 430 G CA 0.718 45.264 45.100 -0.923 0.000 0.852 430 G HN 1.849 nan 8.290 nan 0.000 0.511 431 G N -0.388 108.388 108.800 -0.040 0.000 2.248 431 G HA2 0.138 4.099 3.960 0.002 0.000 0.252 431 G HA3 0.138 4.099 3.960 0.002 0.000 0.252 431 G C 1.032 176.155 174.900 0.372 0.000 1.085 431 G CA 0.613 45.885 45.100 0.286 0.000 0.845 431 G HN 1.615 nan 8.290 nan 0.000 0.494 432 A N -0.647 122.344 122.820 0.285 0.000 1.968 432 A HA 0.117 4.439 4.320 0.002 0.000 0.217 432 A C 2.673 180.461 177.584 0.340 0.000 1.169 432 A CA 2.392 54.600 52.037 0.285 0.000 0.638 432 A CB -0.759 18.371 19.000 0.218 0.000 0.812 432 A HN 1.947 nan 8.150 nan 0.000 0.446 433 c N -2.224 116.542 118.600 0.277 0.000 2.539 433 c HA 0.347 4.918 4.570 0.002 0.000 0.271 433 c C 1.398 175.640 174.090 0.254 0.000 1.412 433 c CA -0.070 56.395 56.329 0.226 0.000 1.729 433 c CB -1.574 41.041 42.510 0.175 0.000 1.739 433 c HN 0.255 nan 8.230 nan 0.000 0.570 434 L N -0.294 121.111 121.223 0.303 0.000 2.653 434 L HA 0.392 4.734 4.340 0.002 0.000 0.232 434 L C 0.906 177.758 176.870 -0.030 0.000 1.169 434 L CA 0.619 55.543 54.840 0.139 0.000 0.951 434 L CB -1.086 41.002 42.059 0.048 0.000 1.181 434 L HN 0.308 nan 8.230 nan 0.000 0.460 435 F N -1.041 119.018 119.950 0.182 0.000 2.706 435 F HA 0.238 4.766 4.527 0.002 0.000 0.313 435 F C 1.093 176.966 175.800 0.122 0.000 1.096 435 F CA -0.658 57.446 58.000 0.174 0.000 1.219 435 F CB 0.227 39.287 39.000 0.100 0.000 1.051 435 F HN 0.160 nan 8.300 nan 0.000 0.568 436 N N 1.013 119.838 118.700 0.209 0.000 2.443 436 N HA 0.212 4.953 4.740 0.002 0.000 0.295 436 N C -0.822 174.613 175.510 -0.125 0.000 1.076 436 N CA -0.509 52.572 53.050 0.051 0.000 0.919 436 N CB 1.468 39.987 38.487 0.054 0.000 1.176 436 N HN 0.083 nan 8.380 nan 0.000 0.487 437 K N 1.759 121.984 120.400 -0.290 0.000 2.248 437 K HA 0.350 4.672 4.320 0.002 0.000 0.281 437 K C -2.213 174.271 176.600 -0.194 0.000 1.054 437 K CA -1.408 54.562 56.287 -0.529 0.000 0.903 437 K CB 1.065 33.172 32.500 -0.656 0.000 1.077 437 K HN 0.466 nan 8.250 nan 0.000 0.474 438 P HA 0.008 nan 4.420 nan 0.000 0.272 438 P C 0.110 177.480 177.300 0.117 0.000 1.240 438 P CA -0.174 62.968 63.100 0.069 0.000 0.791 438 P CB 0.962 32.747 31.700 0.141 0.000 0.978 439 S N -0.063 115.692 115.700 0.092 0.000 3.142 439 S HA 0.161 4.632 4.470 0.002 0.000 0.223 439 S C 0.333 174.987 174.600 0.089 0.000 0.939 439 S CA -0.142 58.115 58.200 0.095 0.000 0.826 439 S CB -0.316 62.916 63.200 0.052 0.000 0.823 439 S HN 0.235 nan 8.310 nan 0.000 0.612 440 K N 2.864 123.297 120.400 0.055 0.000 2.150 440 K HA 0.395 4.716 4.320 0.002 0.000 0.261 440 K C -0.811 175.800 176.600 0.019 0.000 1.127 440 K CA -0.168 56.140 56.287 0.036 0.000 0.989 440 K CB 0.043 32.560 32.500 0.029 0.000 1.475 440 K HN 0.430 nan 8.250 nan 0.000 0.391 441 L N 2.799 124.019 121.223 -0.006 0.000 2.426 441 L HA 0.086 4.427 4.340 0.002 0.000 0.271 441 L C 1.367 178.221 176.870 -0.026 0.000 1.169 441 L CA -0.472 54.340 54.840 -0.045 0.000 0.836 441 L CB 0.199 42.174 42.059 -0.141 0.000 1.112 441 L HN 0.488 nan 8.230 nan 0.000 0.465 442 L N 0.982 122.193 121.223 -0.020 0.000 2.814 442 L HA -0.075 4.266 4.340 0.002 0.000 0.248 442 L C -0.089 176.776 176.870 -0.007 0.000 1.169 442 L CA 0.773 55.610 54.840 -0.005 0.000 0.872 442 L CB -0.987 41.073 42.059 0.002 0.000 1.029 442 L HN 0.665 nan 8.230 nan 0.000 0.452 443 D N -1.002 119.385 120.400 -0.020 0.000 2.481 443 D HA 0.359 5.000 4.640 0.002 0.000 0.244 443 D C -2.247 174.047 176.300 -0.011 0.000 1.057 443 D CA -1.528 52.462 54.000 -0.017 0.000 0.848 443 D CB 1.653 42.433 40.800 -0.033 0.000 1.388 443 D HN -0.291 nan 8.370 nan 0.000 0.475 444 P HA 0.083 nan 4.420 nan 0.000 0.264 444 P C -2.347 174.956 177.300 0.005 0.000 1.179 444 P CA -0.398 62.706 63.100 0.006 0.000 0.763 444 P CB -0.164 31.541 31.700 0.009 0.000 0.806 445 P HA 0.014 nan 4.420 nan 0.000 0.265 445 P C -0.380 176.933 177.300 0.022 0.000 1.187 445 P CA 0.743 63.856 63.100 0.022 0.000 0.766 445 P CB 0.426 32.143 31.700 0.028 0.000 0.820 446 E N 2.796 123.014 120.200 0.030 0.000 2.281 446 E HA 0.155 4.506 4.350 0.002 0.000 0.266 446 E C -1.325 175.305 176.600 0.050 0.000 0.893 446 E CA -0.686 55.733 56.400 0.032 0.000 0.798 446 E CB 1.286 30.999 29.700 0.023 0.000 1.245 446 E HN 0.404 nan 8.360 nan 0.000 0.410 447 c N 3.588 122.215 118.600 0.045 0.000 2.619 447 c HA 0.616 5.188 4.570 0.002 0.000 0.389 447 c C 1.304 175.427 174.090 0.055 0.000 1.314 447 c CA 1.423 57.783 56.329 0.051 0.000 1.678 447 c CB -1.823 40.710 42.510 0.039 0.000 2.398 447 c HN 0.900 nan 8.230 nan 0.000 0.582 448 G N 5.542 114.386 108.800 0.073 0.000 2.151 448 G HA2 -0.208 3.754 3.960 0.002 0.000 0.140 448 G HA3 -0.208 3.754 3.960 0.002 0.000 0.140 448 G C 0.261 175.223 174.900 0.102 0.000 1.020 448 G CA 0.293 45.438 45.100 0.074 0.000 0.688 448 G HN 0.882 nan 8.290 nan 0.000 0.500 449 N N 0.241 119.031 118.700 0.150 0.000 2.325 449 N HA 0.396 5.138 4.740 0.002 0.000 0.182 449 N C 1.692 177.430 175.510 0.381 0.000 1.088 449 N CA 1.004 54.190 53.050 0.226 0.000 0.879 449 N CB 0.128 38.732 38.487 0.195 0.000 0.983 449 N HN 1.539 nan 8.380 nan 0.000 0.471 450 G N -1.047 107.908 108.800 0.257 0.000 2.159 450 G HA2 -0.192 3.769 3.960 0.002 0.000 0.227 450 G HA3 -0.192 3.769 3.960 0.002 0.000 0.227 450 G C -0.699 174.121 174.900 -0.133 0.000 0.986 450 G CA -0.093 45.054 45.100 0.079 0.000 0.651 450 G HN 0.254 nan 8.290 nan 0.000 0.523 451 F N 0.105 120.082 119.950 0.044 0.000 2.477 451 F HA 0.665 5.193 4.527 0.002 0.000 0.335 451 F C 0.308 176.117 175.800 0.015 0.000 1.130 451 F CA -1.621 56.393 58.000 0.024 0.000 0.948 451 F CB 1.439 40.456 39.000 0.028 0.000 1.154 451 F HN -0.109 nan 8.300 nan 0.000 0.439 452 I N 3.483 124.124 120.570 0.119 0.000 2.389 452 I HA 0.105 4.276 4.170 0.002 0.000 0.295 452 I C 0.376 176.549 176.117 0.094 0.000 1.117 452 I CA 0.287 61.637 61.300 0.083 0.000 1.317 452 I CB -0.449 37.575 38.000 0.040 0.000 1.431 452 I HN 0.602 nan 8.210 nan 0.000 0.521 453 E N 2.748 123.004 120.200 0.092 0.000 2.961 453 E HA 0.426 4.777 4.350 0.002 0.000 0.254 453 E C 0.103 176.733 176.600 0.049 0.000 1.192 453 E CA -0.763 55.680 56.400 0.071 0.000 1.069 453 E CB 0.517 30.257 29.700 0.065 0.000 1.338 453 E HN 0.548 nan 8.360 nan 0.000 0.596 454 T N -1.120 113.457 114.554 0.039 0.000 2.814 454 T HA 0.423 4.774 4.350 0.002 0.000 0.297 454 T C 0.960 175.678 174.700 0.029 0.000 0.956 454 T CA -0.023 62.095 62.100 0.031 0.000 1.123 454 T CB 0.763 69.647 68.868 0.026 0.000 0.902 454 T HN 0.762 nan 8.240 nan 0.000 0.528 455 G N 2.849 111.665 108.800 0.027 0.000 2.349 455 G HA2 -0.205 3.756 3.960 0.002 0.000 0.213 455 G HA3 -0.205 3.756 3.960 0.002 0.000 0.213 455 G C 0.047 174.962 174.900 0.025 0.000 1.044 455 G CA -0.096 45.019 45.100 0.024 0.000 0.633 455 G HN 0.830 nan 8.290 nan 0.000 0.506 456 E N 0.745 120.963 120.200 0.031 0.000 2.435 456 E HA 0.446 4.798 4.350 0.002 0.000 0.254 456 E C 0.961 177.578 176.600 0.028 0.000 1.289 456 E CA 0.523 56.942 56.400 0.032 0.000 0.983 456 E CB 0.535 30.260 29.700 0.042 0.000 1.010 456 E HN 0.615 nan 8.360 nan 0.000 0.509 457 E N -0.661 119.555 120.200 0.026 0.000 2.378 457 E HA 0.069 4.421 4.350 0.002 0.000 0.200 457 E C 0.537 177.154 176.600 0.028 0.000 0.882 457 E CA 0.262 56.676 56.400 0.024 0.000 1.061 457 E CB 0.395 30.104 29.700 0.015 0.000 1.049 457 E HN 0.608 nan 8.360 nan 0.000 0.494 458 c N -0.469 118.146 118.600 0.025 0.000 2.710 458 c HA 0.808 5.379 4.570 0.002 0.000 0.367 458 c C -0.992 173.116 174.090 0.030 0.000 1.315 458 c CA -0.811 55.534 56.329 0.026 0.000 1.764 458 c CB 1.860 44.381 42.510 0.019 0.000 2.182 458 c HN 0.221 nan 8.230 nan 0.000 0.491 459 D N -0.077 120.339 120.400 0.027 0.000 2.400 459 D HA 0.284 4.926 4.640 0.002 0.000 0.197 459 D C -0.196 176.117 176.300 0.022 0.000 1.295 459 D CA -0.080 53.941 54.000 0.034 0.000 0.878 459 D CB 1.110 41.942 40.800 0.053 0.000 1.659 459 D HN 1.124 nan 8.370 nan 0.000 0.546 460 c N 1.162 119.777 118.600 0.026 0.000 2.517 460 c HA 0.937 5.508 4.570 0.002 0.000 0.357 460 c C 2.196 176.305 174.090 0.032 0.000 1.485 460 c CA 0.317 56.659 56.329 0.023 0.000 2.148 460 c CB 0.031 42.556 42.510 0.024 0.000 2.019 460 c HN 0.605 nan 8.230 nan 0.000 0.576 461 G N 0.557 109.377 108.800 0.033 0.000 2.866 461 G HA2 0.360 4.322 3.960 0.002 0.000 0.207 461 G HA3 0.360 4.322 3.960 0.002 0.000 0.207 461 G C 0.398 175.335 174.900 0.061 0.000 1.402 461 G CA 2.016 47.145 45.100 0.049 0.000 0.830 461 G HN 1.423 nan 8.290 nan 0.000 0.644 462 T N -3.294 111.290 114.554 0.050 0.000 2.900 462 T HA 0.543 4.895 4.350 0.002 0.000 0.303 462 T C -1.930 172.791 174.700 0.036 0.000 1.142 462 T CA -0.927 61.201 62.100 0.047 0.000 1.007 462 T CB 2.533 71.429 68.868 0.048 0.000 1.156 462 T HN 0.106 nan 8.240 nan 0.000 0.490 463 P HA -0.315 nan 4.420 nan 0.000 0.221 463 P C 1.443 178.757 177.300 0.024 0.000 1.153 463 P CA 2.235 65.350 63.100 0.026 0.000 0.858 463 P CB -0.271 31.443 31.700 0.023 0.000 0.783 464 A N 1.208 124.044 122.820 0.026 0.000 1.832 464 A HA -0.170 4.151 4.320 0.002 0.000 0.214 464 A C 2.194 179.793 177.584 0.026 0.000 1.204 464 A CA 1.718 53.770 52.037 0.025 0.000 0.606 464 A CB -1.193 17.823 19.000 0.026 0.000 0.849 464 A HN 0.392 nan 8.150 nan 0.000 0.445 465 E N -0.804 119.414 120.200 0.030 0.000 2.482 465 E HA -0.090 4.262 4.350 0.002 0.000 0.196 465 E C 1.726 178.343 176.600 0.028 0.000 1.047 465 E CA 0.762 57.180 56.400 0.030 0.000 0.869 465 E CB -0.610 29.111 29.700 0.036 0.000 0.836 465 E HN 0.502 nan 8.360 nan 0.000 0.520 466 c N 0.504 119.121 118.600 0.027 0.000 2.457 466 c HA -0.015 4.557 4.570 0.002 0.000 0.278 466 c C 2.528 176.630 174.090 0.021 0.000 1.309 466 c CA 0.394 56.738 56.329 0.025 0.000 1.735 466 c CB -0.741 41.784 42.510 0.025 0.000 1.992 466 c HN 0.388 nan 8.230 nan 0.000 0.493 467 V N 1.584 121.510 119.914 0.020 0.000 2.392 467 V HA -0.235 3.886 4.120 0.002 0.000 0.249 467 V C 2.383 178.488 176.094 0.017 0.000 1.059 467 V CA 2.202 64.512 62.300 0.017 0.000 1.051 467 V CB -0.697 31.136 31.823 0.017 0.000 0.658 467 V HN 0.589 nan 8.190 nan 0.000 0.455 468 L N -0.651 120.584 121.223 0.019 0.000 2.046 468 L HA -0.047 4.295 4.340 0.002 0.000 0.208 468 L C 1.189 178.070 176.870 0.019 0.000 1.077 468 L CA 1.514 56.365 54.840 0.019 0.000 0.747 468 L CB -0.112 41.960 42.059 0.022 0.000 0.896 468 L HN 0.435 nan 8.230 nan 0.000 0.432 469 E N -1.661 118.551 120.200 0.020 0.000 2.343 469 E HA 0.378 4.729 4.350 0.002 0.000 0.288 469 E C -0.082 176.530 176.600 0.020 0.000 0.907 469 E CA 0.325 56.737 56.400 0.021 0.000 0.792 469 E CB 1.529 31.243 29.700 0.023 0.000 1.275 469 E HN 0.142 nan 8.360 nan 0.000 0.402 470 G N 2.843 111.654 108.800 0.018 0.000 2.307 470 G HA2 -0.323 3.638 3.960 0.002 0.000 0.210 470 G HA3 -0.323 3.638 3.960 0.002 0.000 0.210 470 G C 1.060 175.968 174.900 0.013 0.000 1.005 470 G CA 0.220 45.330 45.100 0.017 0.000 0.634 470 G HN 0.843 nan 8.290 nan 0.000 0.496 471 A N 0.371 123.200 122.820 0.014 0.000 2.076 471 A HA 0.196 4.518 4.320 0.002 0.000 0.220 471 A C 1.880 179.469 177.584 0.008 0.000 1.160 471 A CA 2.455 54.499 52.037 0.012 0.000 0.653 471 A CB -0.295 18.713 19.000 0.013 0.000 0.801 471 A HN 0.572 nan 8.150 nan 0.000 0.455 472 E N -0.818 119.386 120.200 0.006 0.000 2.152 472 E HA -0.096 4.256 4.350 0.002 0.000 0.192 472 E C 1.611 178.209 176.600 -0.003 0.000 0.983 472 E CA 1.602 58.003 56.400 0.002 0.000 0.818 472 E CB -0.192 29.510 29.700 0.002 0.000 0.758 472 E HN 0.752 nan 8.360 nan 0.000 0.467 473 c N -1.820 116.778 118.600 -0.003 0.000 3.364 473 c HA 0.471 5.043 4.570 0.002 0.000 0.340 473 c C 1.004 175.089 174.090 -0.008 0.000 1.336 473 c CA -1.274 55.048 56.329 -0.011 0.000 1.778 473 c CB -0.808 41.690 42.510 -0.020 0.000 2.398 473 c HN 0.343 nan 8.230 nan 0.000 0.667 474 c N 3.321 121.921 118.600 0.001 0.000 2.319 474 c HA 0.694 5.266 4.570 0.002 0.000 0.335 474 c C -0.314 173.781 174.090 0.008 0.000 1.274 474 c CA -0.085 56.247 56.329 0.005 0.000 1.806 474 c CB -0.344 42.173 42.510 0.012 0.000 2.329 474 c HN 0.623 nan 8.230 nan 0.000 0.524 475 K N 4.679 125.083 120.400 0.008 0.000 2.652 475 K HA 0.249 4.571 4.320 0.002 0.000 0.249 475 K C -0.270 176.336 176.600 0.011 0.000 0.986 475 K CA -0.390 55.902 56.287 0.009 0.000 0.867 475 K CB 0.504 33.007 32.500 0.005 0.000 1.201 475 K HN 0.803 nan 8.250 nan 0.000 0.450 476 K N 3.521 123.930 120.400 0.015 0.000 3.077 476 K HA -0.221 4.100 4.320 0.002 0.000 0.264 476 K C -0.759 175.853 176.600 0.019 0.000 1.008 476 K CA 0.845 57.142 56.287 0.017 0.000 0.740 476 K CB -1.825 30.683 32.500 0.014 0.000 1.273 476 K HN 0.950 nan 8.250 nan 0.000 0.477 477 c N -1.293 117.320 118.600 0.022 0.000 4.432 477 c HA -0.172 4.400 4.570 0.002 0.000 0.294 477 c C 0.352 174.453 174.090 0.018 0.000 1.398 477 c CA 1.182 57.525 56.329 0.024 0.000 1.988 477 c CB -2.245 40.283 42.510 0.031 0.000 1.251 477 c HN 0.648 nan 8.230 nan 0.000 0.791 478 T N 0.498 115.059 114.554 0.012 0.000 2.916 478 T HA 0.590 4.941 4.350 0.002 0.000 0.298 478 T C -0.245 174.455 174.700 -0.000 0.000 1.031 478 T CA -0.641 61.462 62.100 0.006 0.000 0.993 478 T CB 1.491 70.362 68.868 0.005 0.000 1.045 478 T HN 0.084 nan 8.240 nan 0.000 0.454 479 L N 3.308 124.526 121.223 -0.008 0.000 2.461 479 L HA 0.313 4.654 4.340 0.002 0.000 0.272 479 L C 1.746 178.603 176.870 -0.020 0.000 1.197 479 L CA 0.208 55.037 54.840 -0.019 0.000 0.836 479 L CB 0.282 42.319 42.059 -0.036 0.000 1.105 479 L HN 0.900 nan 8.230 nan 0.000 0.477 480 T N -1.092 113.448 114.554 -0.023 0.000 2.889 480 T HA 0.042 4.393 4.350 0.002 0.000 0.340 480 T C 0.873 175.556 174.700 -0.028 0.000 1.145 480 T CA -0.207 61.880 62.100 -0.021 0.000 0.986 480 T CB 0.271 69.128 68.868 -0.019 0.000 1.461 480 T HN 0.529 nan 8.240 nan 0.000 0.541 481 Q N 0.673 120.458 119.800 -0.025 0.000 1.941 481 Q HA -0.063 4.279 4.340 0.002 0.000 0.201 481 Q C 0.198 176.175 176.000 -0.039 0.000 0.982 481 Q CA 1.531 57.317 55.803 -0.027 0.000 0.839 481 Q CB -0.635 28.091 28.738 -0.021 0.000 0.904 481 Q HN 0.675 nan 8.270 nan 0.000 0.427 482 D N 1.513 121.890 120.400 -0.038 0.000 2.522 482 D HA 0.164 4.806 4.640 0.002 0.000 0.218 482 D C -0.667 175.593 176.300 -0.066 0.000 1.149 482 D CA 0.107 54.078 54.000 -0.049 0.000 0.981 482 D CB 0.171 40.949 40.800 -0.037 0.000 1.041 482 D HN 0.145 nan 8.370 nan 0.000 0.518 483 S N 0.413 116.057 115.700 -0.093 0.000 2.535 483 S HA 0.317 4.789 4.470 0.002 0.000 0.272 483 S C 0.141 174.616 174.600 -0.209 0.000 1.149 483 S CA -0.782 57.342 58.200 -0.126 0.000 0.888 483 S CB 2.318 65.467 63.200 -0.085 0.000 1.110 483 S HN 0.162 nan 8.310 nan 0.000 0.463 484 Q N -0.122 119.468 119.800 -0.350 0.000 2.369 484 Q HA 0.338 4.679 4.340 0.002 0.000 0.254 484 Q C 0.335 176.017 176.000 -0.528 0.000 0.858 484 Q CA 0.520 55.932 55.803 -0.651 0.000 0.961 484 Q CB 1.087 29.017 28.738 -1.347 0.000 1.119 484 Q HN 0.969 nan 8.270 nan 0.000 0.538 485 c N -3.610 114.832 118.600 -0.263 0.000 3.323 485 c HA 0.769 5.340 4.570 0.002 0.000 0.324 485 c C 0.974 175.069 174.090 0.008 0.000 1.428 485 c CA -0.559 55.777 56.329 0.012 0.000 1.368 485 c CB 1.371 44.043 42.510 0.271 0.000 1.731 485 c HN 0.114 nan 8.230 nan 0.000 0.455 486 S N 0.087 115.812 115.700 0.041 0.000 2.979 486 S HA 0.307 4.778 4.470 0.002 0.000 0.243 486 S C -0.123 174.497 174.600 0.035 0.000 1.036 486 S CA 0.902 59.117 58.200 0.025 0.000 0.846 486 S CB -0.079 63.133 63.200 0.020 0.000 0.806 486 S HN 1.007 nan 8.310 nan 0.000 0.568 487 D N -0.708 119.716 120.400 0.040 0.000 2.547 487 D HA 0.632 5.274 4.640 0.002 0.000 0.231 487 D C 0.033 176.356 176.300 0.039 0.000 1.099 487 D CA -0.144 53.877 54.000 0.034 0.000 0.901 487 D CB 1.091 41.903 40.800 0.019 0.000 1.478 487 D HN 0.623 nan 8.370 nan 0.000 0.471 488 G N -0.759 108.062 108.800 0.036 0.000 2.340 488 G HA2 -0.005 3.956 3.960 0.002 0.000 0.527 488 G HA3 -0.005 3.956 3.960 0.002 0.000 0.527 488 G C 0.119 175.041 174.900 0.035 0.000 1.381 488 G CA -0.461 44.659 45.100 0.032 0.000 1.001 488 G HN 0.468 nan 8.290 nan 0.000 0.626 489 L N -0.663 120.578 121.223 0.029 0.000 2.201 489 L HA 0.033 4.374 4.340 0.002 0.000 0.212 489 L C 1.669 178.547 176.870 0.013 0.000 1.105 489 L CA 1.141 55.995 54.840 0.024 0.000 0.775 489 L CB -0.030 42.044 42.059 0.026 0.000 0.913 489 L HN 0.524 nan 8.230 nan 0.000 0.440 490 c N -0.452 118.149 118.600 0.002 0.000 2.447 490 c HA 0.345 4.916 4.570 0.002 0.000 0.402 490 c C 0.374 174.499 174.090 0.057 0.000 1.356 490 c CA -0.930 55.392 56.329 -0.011 0.000 1.712 490 c CB -1.258 41.196 42.510 -0.092 0.000 2.540 490 c HN 0.502 nan 8.230 nan 0.000 0.593 491 c N 1.720 120.369 118.600 0.082 0.000 2.892 491 c HA 0.291 4.863 4.570 0.002 0.000 0.360 491 c C 1.023 175.158 174.090 0.075 0.000 1.054 491 c CA -0.683 55.721 56.329 0.126 0.000 1.326 491 c CB -0.173 42.415 42.510 0.130 0.000 1.806 491 c HN 0.867 nan 8.230 nan 0.000 0.490 492 K N 3.347 123.788 120.400 0.069 0.000 2.015 492 K HA 0.087 4.409 4.320 0.002 0.000 0.215 492 K C 1.611 178.230 176.600 0.032 0.000 1.027 492 K CA 1.236 57.549 56.287 0.043 0.000 0.960 492 K CB 0.101 32.624 32.500 0.038 0.000 0.798 492 K HN 0.696 nan 8.250 nan 0.000 0.447 493 K N -0.837 119.578 120.400 0.025 0.000 2.017 493 K HA 0.028 4.349 4.320 0.002 0.000 0.207 493 K C 1.579 178.185 176.600 0.010 0.000 1.035 493 K CA 1.316 57.611 56.287 0.014 0.000 0.947 493 K CB 0.113 32.617 32.500 0.007 0.000 0.749 493 K HN 0.273 nan 8.250 nan 0.000 0.443 494 c N -0.398 118.203 118.600 0.001 0.000 4.150 494 c HA 0.278 4.850 4.570 0.002 0.000 0.330 494 c C -0.588 173.474 174.090 -0.047 0.000 1.905 494 c CA -0.585 55.735 56.329 -0.015 0.000 1.724 494 c CB 0.071 42.565 42.510 -0.026 0.000 3.096 494 c HN 0.232 nan 8.230 nan 0.000 0.601 495 K N 0.084 120.467 120.400 -0.029 0.000 2.258 495 K HA 0.636 4.958 4.320 0.002 0.000 0.236 495 K C -0.298 176.348 176.600 0.077 0.000 1.008 495 K CA -0.301 55.946 56.287 -0.067 0.000 0.869 495 K CB 0.638 33.111 32.500 -0.045 0.000 1.171 495 K HN 0.126 nan 8.250 nan 0.000 0.447 496 F N 0.918 120.863 119.950 -0.007 0.000 2.490 496 F HA 0.033 4.561 4.527 0.002 0.000 0.336 496 F C 1.021 176.815 175.800 -0.010 0.000 1.178 496 F CA -0.376 57.618 58.000 -0.010 0.000 1.301 496 F CB 0.712 39.705 39.000 -0.012 0.000 1.175 496 F HN 0.299 nan 8.300 nan 0.000 0.593 497 Q N 4.246 124.150 119.800 0.175 0.000 2.261 497 Q HA 0.244 4.585 4.340 0.002 0.000 0.252 497 Q C -2.310 173.711 176.000 0.037 0.000 0.915 497 Q CA -2.080 53.764 55.803 0.069 0.000 0.915 497 Q CB 0.999 29.751 28.738 0.023 0.000 1.204 497 Q HN 0.082 nan 8.270 nan 0.000 0.421 498 P HA -0.132 nan 4.420 nan 0.000 0.265 498 P C -0.524 176.761 177.300 -0.025 0.000 1.187 498 P CA 0.172 63.277 63.100 0.009 0.000 0.766 498 P CB 0.445 32.149 31.700 0.007 0.000 0.820 499 M N 2.732 122.308 119.600 -0.040 0.000 2.327 499 M HA 0.217 4.698 4.480 0.002 0.000 0.353 499 M C 0.970 177.228 176.300 -0.070 0.000 1.539 499 M CA 1.778 57.037 55.300 -0.069 0.000 1.039 499 M CB -0.958 31.594 32.600 -0.080 0.000 1.967 499 M HN 0.801 nan 8.290 nan 0.000 0.459 500 G N 2.775 111.532 108.800 -0.071 0.000 2.148 500 G HA2 -0.180 3.782 3.960 0.002 0.000 0.203 500 G HA3 -0.180 3.782 3.960 0.002 0.000 0.203 500 G C -0.090 174.781 174.900 -0.049 0.000 0.993 500 G CA 0.044 45.105 45.100 -0.064 0.000 0.661 500 G HN 0.710 nan 8.290 nan 0.000 0.518 501 T N 1.602 116.129 114.554 -0.045 0.000 2.749 501 T HA 0.452 4.803 4.350 0.002 0.000 0.295 501 T C 0.843 175.519 174.700 -0.039 0.000 0.936 501 T CA -0.227 61.852 62.100 -0.034 0.000 1.060 501 T CB 2.047 70.900 68.868 -0.025 0.000 0.904 501 T HN 0.469 nan 8.240 nan 0.000 0.500 502 V N 4.545 124.438 119.914 -0.035 0.000 2.434 502 V HA -0.028 4.093 4.120 0.002 0.000 0.281 502 V C 1.595 177.667 176.094 -0.036 0.000 1.005 502 V CA -0.047 62.229 62.300 -0.040 0.000 1.089 502 V CB -0.843 30.958 31.823 -0.038 0.000 0.978 502 V HN 1.252 nan 8.190 nan 0.000 0.474 503 c N 3.080 121.654 118.600 -0.042 0.000 2.700 503 c HA 0.423 4.995 4.570 0.002 0.000 0.297 503 c C 0.987 175.055 174.090 -0.037 0.000 1.293 503 c CA -0.390 55.919 56.329 -0.033 0.000 1.756 503 c CB -0.499 41.992 42.510 -0.033 0.000 2.210 503 c HN 0.788 nan 8.230 nan 0.000 0.553 504 R N 1.240 121.704 120.500 -0.061 0.000 2.510 504 R HA 0.441 4.782 4.340 0.002 0.000 0.294 504 R C -1.397 174.846 176.300 -0.095 0.000 1.056 504 R CA -0.027 56.022 56.100 -0.085 0.000 0.918 504 R CB 1.179 31.400 30.300 -0.132 0.000 1.187 504 R HN 0.336 nan 8.270 nan 0.000 0.437 505 E N 2.450 122.599 120.200 -0.084 0.000 2.349 505 E HA 0.425 4.776 4.350 0.002 0.000 0.262 505 E C -0.807 175.733 176.600 -0.101 0.000 1.088 505 E CA -0.226 56.126 56.400 -0.081 0.000 0.899 505 E CB 1.409 31.072 29.700 -0.063 0.000 1.044 505 E HN 0.624 nan 8.360 nan 0.000 0.420 506 A N 2.688 125.451 122.820 -0.095 0.000 2.488 506 A HA 0.183 4.504 4.320 0.002 0.000 0.249 506 A C 1.212 178.739 177.584 -0.095 0.000 1.083 506 A CA 0.220 52.195 52.037 -0.103 0.000 0.768 506 A CB -0.046 18.896 19.000 -0.097 0.000 1.017 506 A HN 0.703 nan 8.150 nan 0.000 0.496 507 V N 0.561 120.412 119.914 -0.106 0.000 2.591 507 V HA 0.067 4.188 4.120 0.002 0.000 0.249 507 V C 0.626 176.671 176.094 -0.082 0.000 1.053 507 V CA 1.405 63.650 62.300 -0.092 0.000 1.068 507 V CB -1.475 30.287 31.823 -0.102 0.000 0.689 507 V HN 1.004 nan 8.190 nan 0.000 0.462 508 N N 0.154 118.799 118.700 -0.092 0.000 3.316 508 N HA 0.194 4.935 4.740 0.002 0.000 0.300 508 N C -0.185 175.270 175.510 -0.093 0.000 1.567 508 N CA -0.024 52.976 53.050 -0.084 0.000 0.821 508 N CB 0.210 38.644 38.487 -0.088 0.000 1.748 508 N HN 0.133 nan 8.380 nan 0.000 0.603 509 D N -1.361 118.988 120.400 -0.086 0.000 2.336 509 D HA 0.094 4.735 4.640 0.002 0.000 0.229 509 D C 0.406 176.631 176.300 -0.126 0.000 1.061 509 D CA -0.008 53.936 54.000 -0.094 0.000 0.875 509 D CB -0.894 39.864 40.800 -0.070 0.000 0.904 509 D HN 0.435 nan 8.370 nan 0.000 0.525 510 c N -0.130 118.388 118.600 -0.138 0.000 2.780 510 c HA 0.169 4.740 4.570 0.002 0.000 0.267 510 c C 0.691 174.678 174.090 -0.171 0.000 1.266 510 c CA -0.478 55.746 56.329 -0.175 0.000 1.709 510 c CB -0.629 41.763 42.510 -0.195 0.000 1.975 510 c HN 0.215 nan 8.230 nan 0.000 0.582 511 D N 0.190 120.506 120.400 -0.140 0.000 2.229 511 D HA 0.515 5.157 4.640 0.002 0.000 0.249 511 D C -0.650 175.579 176.300 -0.119 0.000 1.027 511 D CA -0.116 53.823 54.000 -0.102 0.000 0.923 511 D CB 0.771 41.505 40.800 -0.110 0.000 1.174 511 D HN 0.211 nan 8.370 nan 0.000 0.443 512 I N 2.320 122.826 120.570 -0.106 0.000 2.433 512 I HA 0.353 4.524 4.170 0.002 0.000 0.292 512 I C 0.410 176.459 176.117 -0.114 0.000 1.001 512 I CA -1.114 60.114 61.300 -0.121 0.000 1.119 512 I CB 1.671 39.594 38.000 -0.127 0.000 1.289 512 I HN 0.299 nan 8.210 nan 0.000 0.438 513 R N 5.049 125.486 120.500 -0.104 0.000 2.679 513 R HA 0.266 4.608 4.340 0.002 0.000 0.268 513 R C -0.867 175.375 176.300 -0.097 0.000 1.044 513 R CA -0.347 55.694 56.100 -0.098 0.000 1.105 513 R CB 0.466 30.718 30.300 -0.081 0.000 0.989 513 R HN 0.475 nan 8.270 nan 0.000 0.447 514 E N 2.085 122.226 120.200 -0.099 0.000 2.171 514 E HA 0.234 4.585 4.350 0.002 0.000 0.271 514 E C -0.642 175.912 176.600 -0.076 0.000 0.916 514 E CA -0.966 55.378 56.400 -0.092 0.000 0.774 514 E CB 1.932 31.568 29.700 -0.105 0.000 1.128 514 E HN 0.818 nan 8.360 nan 0.000 0.403 515 T N -1.522 112.988 114.554 -0.073 0.000 2.888 515 T HA 0.346 4.698 4.350 0.002 0.000 0.284 515 T C 0.376 175.031 174.700 -0.075 0.000 1.017 515 T CA -0.736 61.324 62.100 -0.068 0.000 1.022 515 T CB 0.847 69.676 68.868 -0.066 0.000 1.013 515 T HN 0.497 nan 8.240 nan 0.000 0.465 516 c N 2.637 121.193 118.600 -0.073 0.000 2.642 516 c HA 0.264 4.835 4.570 0.002 0.000 0.420 516 c C 2.317 176.340 174.090 -0.111 0.000 1.349 516 c CA 0.167 56.440 56.329 -0.093 0.000 1.821 516 c CB 0.055 42.516 42.510 -0.082 0.000 2.637 516 c HN 1.160 nan 8.230 nan 0.000 0.605 517 S N 1.962 117.576 115.700 -0.145 0.000 2.481 517 S HA 0.049 4.520 4.470 0.002 0.000 0.231 517 S C 1.733 176.237 174.600 -0.160 0.000 0.996 517 S CA 1.651 59.763 58.200 -0.147 0.000 0.942 517 S CB -0.425 62.678 63.200 -0.162 0.000 0.768 517 S HN 1.666 nan 8.310 nan 0.000 0.520 518 G N 1.275 109.957 108.800 -0.197 0.000 2.220 518 G HA2 -0.334 3.628 3.960 0.002 0.000 0.269 518 G HA3 -0.334 3.628 3.960 0.002 0.000 0.269 518 G C 0.880 175.634 174.900 -0.242 0.000 0.977 518 G CA 0.689 45.694 45.100 -0.157 0.000 0.634 518 G HN 0.576 nan 8.290 nan 0.000 0.539 519 N N -0.353 118.121 118.700 -0.377 0.000 2.397 519 N HA 0.173 4.914 4.740 0.002 0.000 0.190 519 N C 0.631 175.717 175.510 -0.706 0.000 1.099 519 N CA 1.120 53.960 53.050 -0.350 0.000 0.876 519 N CB 0.621 39.020 38.487 -0.146 0.000 1.143 519 N HN 0.394 nan 8.380 nan 0.000 0.468 520 S N -1.000 114.268 115.700 -0.721 0.000 2.568 520 S HA 0.413 4.885 4.470 0.002 0.000 0.302 520 S C 1.026 175.260 174.600 -0.611 0.000 1.082 520 S CA -0.416 57.448 58.200 -0.560 0.000 1.009 520 S CB 1.371 64.420 63.200 -0.251 0.000 1.069 520 S HN 0.281 nan 8.310 nan 0.000 0.500 521 S N 2.410 117.951 115.700 -0.265 0.000 2.436 521 S HA 0.115 4.586 4.470 0.002 0.000 0.228 521 S C 0.626 175.190 174.600 -0.060 0.000 1.014 521 S CA 0.157 58.325 58.200 -0.054 0.000 0.950 521 S CB -0.296 62.979 63.200 0.125 0.000 0.784 521 S HN 0.747 nan 8.310 nan 0.000 0.504 522 Q N 0.469 120.221 119.800 -0.080 0.000 2.299 522 Q HA 0.330 4.671 4.340 0.002 0.000 0.246 522 Q C -0.630 175.331 176.000 -0.064 0.000 0.935 522 Q CA -0.563 55.206 55.803 -0.056 0.000 0.887 522 Q CB 1.263 29.966 28.738 -0.059 0.000 1.223 522 Q HN 0.460 nan 8.270 nan 0.000 0.439 523 c N 2.433 121.017 118.600 -0.027 0.000 2.576 523 c HA 0.471 5.043 4.570 0.002 0.000 0.401 523 c C 0.671 174.743 174.090 -0.029 0.000 1.314 523 c CA -0.554 55.757 56.329 -0.031 0.000 1.855 523 c CB -1.190 41.317 42.510 -0.005 0.000 2.537 523 c HN 0.827 nan 8.230 nan 0.000 0.578 524 A N 8.097 130.885 122.820 -0.054 0.000 2.609 524 A HA 0.278 4.599 4.320 0.002 0.000 0.232 524 A C -1.944 175.619 177.584 -0.034 0.000 1.041 524 A CA -0.340 51.666 52.037 -0.052 0.000 0.753 524 A CB -0.513 18.447 19.000 -0.067 0.000 0.966 524 A HN 0.845 nan 8.150 nan 0.000 0.510 525 P HA -0.083 nan 4.420 nan 0.000 0.259 525 P C -0.137 177.145 177.300 -0.030 0.000 1.163 525 P CA 0.128 63.233 63.100 0.008 0.000 0.760 525 P CB 0.228 31.928 31.700 0.000 0.000 0.762 526 N N 3.972 122.659 118.700 -0.022 0.000 2.434 526 N HA 0.045 4.787 4.740 0.002 0.000 0.268 526 N C -0.348 175.089 175.510 -0.121 0.000 1.256 526 N CA 0.252 53.219 53.050 -0.137 0.000 0.914 526 N CB -0.301 37.991 38.487 -0.324 0.000 1.088 526 N HN 0.308 nan 8.380 nan 0.000 0.478 527 I N 0.311 120.787 120.570 -0.157 0.000 2.892 527 I HA 0.636 4.808 4.170 0.002 0.000 0.306 527 I C -0.597 175.401 176.117 -0.198 0.000 1.078 527 I CA -1.065 60.095 61.300 -0.234 0.000 1.032 527 I CB 2.155 40.035 38.000 -0.201 0.000 1.229 527 I HN 0.521 nan 8.210 nan 0.000 0.435 528 H N 0.808 119.807 119.070 -0.117 0.000 2.931 528 H HA 0.613 5.170 4.556 0.002 0.000 0.331 528 H C -1.254 173.970 175.328 -0.174 0.000 1.273 528 H CA -1.355 54.602 56.048 -0.152 0.000 1.171 528 H CB 0.548 30.225 29.762 -0.142 0.000 1.898 528 H HN 0.477 nan 8.280 nan 0.000 0.562 529 K N 1.024 121.422 120.400 -0.004 0.000 2.436 529 K HA 0.140 4.462 4.320 0.002 0.000 0.275 529 K C 0.371 177.005 176.600 0.055 0.000 0.999 529 K CA -0.115 56.056 56.287 -0.193 0.000 0.980 529 K CB 0.405 32.560 32.500 -0.576 0.000 0.919 529 K HN 0.700 nan 8.250 nan 0.000 0.484 530 M N 0.276 119.918 119.600 0.071 0.000 2.207 530 M HA 0.103 4.584 4.480 0.002 0.000 0.311 530 M C -0.512 175.726 176.300 -0.103 0.000 1.127 530 M CA 0.041 55.362 55.300 0.036 0.000 1.181 530 M CB 0.428 33.032 32.600 0.006 0.000 1.409 530 M HN 0.268 nan 8.290 nan 0.000 0.461 531 D N 1.322 121.535 120.400 -0.312 0.000 2.382 531 D HA 0.368 5.009 4.640 0.002 0.000 0.259 531 D C 0.924 176.406 176.300 -1.364 0.000 1.224 531 D CA 1.219 54.780 54.000 -0.731 0.000 0.894 531 D CB 0.806 41.265 40.800 -0.568 0.000 1.127 531 D HN 0.942 nan 8.370 nan 0.000 0.487 532 G N 1.968 110.119 108.800 -1.082 0.000 3.110 532 G HA2 -0.198 3.763 3.960 0.002 0.000 0.205 532 G HA3 -0.198 3.763 3.960 0.002 0.000 0.205 532 G C -0.118 174.496 174.900 -0.476 0.000 1.019 532 G CA -0.734 43.783 45.100 -0.972 0.000 0.826 532 G HN 0.405 nan 8.290 nan 0.000 0.481 533 Y N 3.312 123.370 120.300 -0.403 0.000 2.610 533 Y HA 0.380 4.931 4.550 0.003 0.000 0.332 533 Y C 1.513 177.291 175.900 -0.204 0.000 1.201 533 Y CA 0.658 58.608 58.100 -0.249 0.000 1.465 533 Y CB 0.820 39.157 38.460 -0.205 0.000 1.283 533 Y HN 0.307 nan 8.280 nan 0.000 0.563 534 S N 2.993 118.704 115.700 0.019 0.000 2.580 534 S HA 0.581 5.052 4.470 0.002 0.000 0.274 534 S C -0.188 174.411 174.600 -0.002 0.000 1.329 534 S CA -0.971 57.222 58.200 -0.012 0.000 1.036 534 S CB 0.391 63.579 63.200 -0.021 0.000 0.919 534 S HN 0.762 nan 8.310 nan 0.000 0.515 535 c N -0.208 118.381 118.600 -0.018 0.000 3.044 535 c HA 0.776 5.347 4.570 0.002 0.000 0.315 535 c C -0.211 173.868 174.090 -0.019 0.000 1.320 535 c CA -0.756 55.557 56.329 -0.025 0.000 1.582 535 c CB 0.535 43.021 42.510 -0.040 0.000 2.039 535 c HN 0.831 nan 8.230 nan 0.000 0.466 536 D N 0.332 120.720 120.400 -0.021 0.000 2.983 536 D HA -0.031 4.611 4.640 0.002 0.000 0.225 536 D C 0.857 177.149 176.300 -0.012 0.000 1.174 536 D CA 2.703 56.695 54.000 -0.015 0.000 0.831 536 D CB -1.485 39.310 40.800 -0.009 0.000 1.104 536 D HN 2.247 nan 8.370 nan 0.000 0.421 537 G N -0.775 108.017 108.800 -0.014 0.000 2.540 537 G HA2 -0.054 3.907 3.960 0.002 0.000 0.260 537 G HA3 -0.054 3.907 3.960 0.002 0.000 0.260 537 G C 0.804 175.697 174.900 -0.011 0.000 0.993 537 G CA 0.459 45.552 45.100 -0.012 0.000 1.327 537 G HN 1.300 nan 8.290 nan 0.000 0.485 538 V N -0.294 119.613 119.914 -0.012 0.000 1.878 538 V HA -0.406 3.715 4.120 0.002 0.000 0.079 538 V C 2.321 178.407 176.094 -0.014 0.000 0.474 538 V CA 3.721 66.012 62.300 -0.014 0.000 1.423 538 V CB -0.980 30.834 31.823 -0.014 0.000 1.673 538 V HN 1.178 nan 8.190 nan 0.000 0.860 539 Q N -0.125 119.668 119.800 -0.012 0.000 2.331 539 Q HA 0.337 4.678 4.340 0.002 0.000 0.203 539 Q C 0.847 176.843 176.000 -0.006 0.000 0.944 539 Q CA 1.480 57.276 55.803 -0.011 0.000 0.892 539 Q CB 0.548 29.281 28.738 -0.009 0.000 0.983 539 Q HN 0.944 nan 8.270 nan 0.000 0.482 540 G N -1.081 107.718 108.800 -0.002 0.000 2.658 540 G HA2 0.677 4.638 3.960 0.002 0.000 0.292 540 G HA3 0.677 4.638 3.960 0.002 0.000 0.292 540 G C -1.461 173.444 174.900 0.009 0.000 1.320 540 G CA -0.662 44.444 45.100 0.011 0.000 0.933 540 G HN 0.100 nan 8.290 nan 0.000 0.476 541 I N -0.171 120.422 120.570 0.038 0.000 2.569 541 I HA 0.247 4.419 4.170 0.002 0.000 0.290 541 I C -0.300 175.817 176.117 -0.001 0.000 1.088 541 I CA -0.673 60.627 61.300 -0.001 0.000 1.047 541 I CB 2.319 40.335 38.000 0.027 0.000 1.237 541 I HN 0.377 nan 8.210 nan 0.000 0.421 542 c N 5.605 124.123 118.600 -0.136 0.000 2.648 542 c HA 0.308 4.879 4.570 0.002 0.000 0.419 542 c C -0.264 173.617 174.090 -0.348 0.000 1.352 542 c CA 0.026 56.254 56.329 -0.168 0.000 1.816 542 c CB -1.394 41.010 42.510 -0.177 0.000 2.598 542 c HN 0.425 nan 8.230 nan 0.000 0.598 543 F N 1.112 121.014 119.950 -0.079 0.000 2.617 543 F HA 0.526 5.054 4.527 0.002 0.000 0.325 543 F C 0.850 176.605 175.800 -0.076 0.000 1.179 543 F CA 0.409 58.390 58.000 -0.032 0.000 0.965 543 F CB 1.429 40.443 39.000 0.024 0.000 1.232 543 F HN 0.868 nan 8.300 nan 0.000 0.461 544 G N 1.811 110.664 108.800 0.089 0.000 2.225 544 G HA2 0.026 3.987 3.960 0.002 0.000 0.267 544 G HA3 0.026 3.987 3.960 0.002 0.000 0.267 544 G C 1.104 175.800 174.900 -0.341 0.000 1.024 544 G CA 0.598 45.714 45.100 0.027 0.000 0.784 544 G HN 1.964 nan 8.290 nan 0.000 0.507 545 G N -1.924 106.427 108.800 -0.747 0.000 2.176 545 G HA2 -0.234 3.727 3.960 0.002 0.000 0.253 545 G HA3 -0.234 3.727 3.960 0.002 0.000 0.253 545 G C 0.320 174.980 174.900 -0.400 0.000 0.979 545 G CA 0.949 45.475 45.100 -0.958 0.000 0.641 545 G HN 1.040 nan 8.290 nan 0.000 0.530 546 R N -0.734 119.627 120.500 -0.231 0.000 2.589 546 R HA 0.600 4.941 4.340 0.002 0.000 0.293 546 R C -0.159 176.111 176.300 -0.050 0.000 0.963 546 R CA -0.351 55.672 56.100 -0.127 0.000 0.905 546 R CB 1.794 32.039 30.300 -0.092 0.000 1.144 546 R HN 0.252 nan 8.270 nan 0.000 0.459 547 c N 2.583 121.156 118.600 -0.045 0.000 2.435 547 c HA 0.256 4.827 4.570 0.002 0.000 0.375 547 c C -0.146 173.956 174.090 0.021 0.000 1.281 547 c CA -0.381 55.943 56.329 -0.009 0.000 1.963 547 c CB -0.402 42.093 42.510 -0.025 0.000 2.490 547 c HN 0.652 nan 8.230 nan 0.000 0.557 548 K N 4.797 125.237 120.400 0.068 0.000 2.354 548 K HA 0.363 4.684 4.320 0.002 0.000 0.257 548 K C 0.076 176.703 176.600 0.046 0.000 1.062 548 K CA 0.031 56.356 56.287 0.063 0.000 0.971 548 K CB 1.107 33.676 32.500 0.115 0.000 1.305 548 K HN 0.887 nan 8.250 nan 0.000 0.449 549 T N -1.466 113.103 114.554 0.025 0.000 2.930 549 T HA 0.359 4.711 4.350 0.002 0.000 0.290 549 T C 1.035 175.748 174.700 0.022 0.000 1.052 549 T CA -1.010 61.100 62.100 0.018 0.000 1.017 549 T CB 1.931 70.807 68.868 0.013 0.000 1.137 549 T HN 0.388 nan 8.240 nan 0.000 0.511 550 R N 0.030 120.537 120.500 0.012 0.000 2.148 550 R HA -0.035 4.306 4.340 0.002 0.000 0.223 550 R C 1.896 178.234 176.300 0.062 0.000 1.088 550 R CA 1.178 57.297 56.100 0.033 0.000 0.985 550 R CB -0.217 30.078 30.300 -0.008 0.000 0.880 550 R HN 0.752 nan 8.270 nan 0.000 0.451 551 D N 0.830 121.259 120.400 0.050 0.000 2.149 551 D HA -0.122 4.519 4.640 0.002 0.000 0.201 551 D C 1.670 178.014 176.300 0.074 0.000 0.972 551 D CA 0.947 54.984 54.000 0.062 0.000 0.835 551 D CB 0.276 41.103 40.800 0.045 0.000 0.966 551 D HN 0.165 nan 8.370 nan 0.000 0.476 552 R N 0.240 120.777 120.500 0.061 0.000 2.115 552 R HA -0.054 4.288 4.340 0.002 0.000 0.226 552 R C 2.433 178.793 176.300 0.100 0.000 1.100 552 R CA 0.579 56.721 56.100 0.070 0.000 0.980 552 R CB -0.143 30.180 30.300 0.038 0.000 0.875 552 R HN 0.286 nan 8.270 nan 0.000 0.445 553 Q N 0.174 120.028 119.800 0.090 0.000 2.123 553 Q HA -0.146 4.195 4.340 0.002 0.000 0.199 553 Q C 1.915 178.020 176.000 0.174 0.000 0.966 553 Q CA 1.274 57.149 55.803 0.121 0.000 0.845 553 Q CB 0.059 28.848 28.738 0.085 0.000 0.907 553 Q HN 0.360 nan 8.270 nan 0.000 0.439 554 c N 0.767 119.464 118.600 0.162 0.000 2.425 554 c HA -0.073 4.498 4.570 0.002 0.000 0.277 554 c C 2.393 176.620 174.090 0.228 0.000 1.280 554 c CA 0.832 57.293 56.329 0.220 0.000 1.744 554 c CB -0.541 42.069 42.510 0.166 0.000 1.989 554 c HN 0.484 nan 8.230 nan 0.000 0.491 555 K N -0.687 119.817 120.400 0.173 0.000 2.155 555 K HA -0.122 4.200 4.320 0.002 0.000 0.203 555 K C 1.909 178.597 176.600 0.147 0.000 1.052 555 K CA 1.171 57.549 56.287 0.152 0.000 0.948 555 K CB -0.338 32.236 32.500 0.124 0.000 0.728 555 K HN 0.600 nan 8.250 nan 0.000 0.448 556 Y N 1.533 121.845 120.300 0.019 0.000 2.224 556 Y HA -0.188 4.363 4.550 0.002 0.000 0.289 556 Y C 1.693 177.535 175.900 -0.096 0.000 1.146 556 Y CA 1.189 59.279 58.100 -0.017 0.000 1.182 556 Y CB 0.147 38.604 38.460 -0.005 0.000 0.983 556 Y HN -0.093 nan 8.280 nan 0.000 0.524 557 I N -2.004 118.452 120.570 -0.189 0.000 2.494 557 I HA -0.137 4.034 4.170 0.002 0.000 0.250 557 I C 1.358 177.060 176.117 -0.691 0.000 1.112 557 I CA 1.025 61.977 61.300 -0.580 0.000 1.438 557 I CB -1.535 36.034 38.000 -0.719 0.000 1.111 557 I HN 0.323 nan 8.210 nan 0.000 0.431 558 W N 1.005 122.280 121.300 -0.042 0.000 3.058 558 W HA 0.493 5.154 4.660 0.002 0.000 0.306 558 W C 0.911 177.416 176.519 -0.023 0.000 1.188 558 W CA 0.626 57.950 57.345 -0.036 0.000 1.651 558 W CB 0.617 30.058 29.460 -0.032 0.000 1.051 558 W HN 0.178 nan 8.180 nan 0.000 0.592 559 G N 0.436 109.322 108.800 0.144 0.000 2.362 559 G HA2 -0.172 3.789 3.960 0.002 0.000 0.656 559 G HA3 -0.172 3.789 3.960 0.002 0.000 0.656 559 G C -0.284 174.676 174.900 0.101 0.000 1.376 559 G CA -0.389 44.772 45.100 0.101 0.000 0.971 559 G HN -0.138 nan 8.290 nan 0.000 0.636 560 Q N -0.115 119.731 119.800 0.077 0.000 2.224 560 Q HA 0.063 4.405 4.340 0.002 0.000 0.203 560 Q C 2.301 178.339 176.000 0.063 0.000 0.970 560 Q CA 2.301 58.146 55.803 0.070 0.000 0.865 560 Q CB -0.104 28.669 28.738 0.059 0.000 0.922 560 Q HN 0.589 nan 8.270 nan 0.000 0.445 561 K N -1.106 119.330 120.400 0.060 0.000 2.432 561 K HA 0.065 4.386 4.320 0.002 0.000 0.196 561 K C -0.433 176.195 176.600 0.048 0.000 1.038 561 K CA 0.034 56.349 56.287 0.047 0.000 0.986 561 K CB 0.418 32.942 32.500 0.041 0.000 0.782 561 K HN 0.006 nan 8.250 nan 0.000 0.485 562 V N 1.805 121.760 119.914 0.069 0.000 2.607 562 V HA 0.112 4.234 4.120 0.002 0.000 0.289 562 V C 0.277 176.409 176.094 0.064 0.000 1.053 562 V CA -0.485 61.854 62.300 0.066 0.000 0.996 562 V CB 1.354 33.249 31.823 0.119 0.000 0.995 562 V HN 0.298 nan 8.190 nan 0.000 0.476 563 T N 1.432 116.011 114.554 0.042 0.000 2.924 563 T HA 0.815 5.166 4.350 0.002 0.000 0.291 563 T C -0.195 174.532 174.700 0.045 0.000 1.045 563 T CA -0.497 61.630 62.100 0.045 0.000 1.015 563 T CB 1.821 70.708 68.868 0.032 0.000 1.103 563 T HN 0.987 nan 8.240 nan 0.000 0.496 564 A N 1.972 124.829 122.820 0.063 0.000 2.425 564 A HA 0.583 4.904 4.320 0.002 0.000 0.249 564 A C 0.775 178.412 177.584 0.089 0.000 1.084 564 A CA -0.532 51.557 52.037 0.087 0.000 0.781 564 A CB -0.351 18.712 19.000 0.104 0.000 1.019 564 A HN 0.875 nan 8.150 nan 0.000 0.490 565 S N 0.516 116.279 115.700 0.105 0.000 2.589 565 S HA 0.121 4.593 4.470 0.002 0.000 0.265 565 S C 0.307 175.013 174.600 0.178 0.000 1.342 565 S CA -0.138 58.116 58.200 0.090 0.000 1.005 565 S CB 0.318 63.511 63.200 -0.012 0.000 0.909 565 S HN 0.857 nan 8.310 nan 0.000 0.555 566 D N 0.281 120.764 120.400 0.139 0.000 2.400 566 D HA 0.039 4.680 4.640 0.002 0.000 0.238 566 D C 1.411 177.866 176.300 0.259 0.000 1.157 566 D CA -0.009 54.087 54.000 0.160 0.000 0.889 566 D CB 0.590 41.471 40.800 0.134 0.000 1.199 566 D HN 0.548 nan 8.370 nan 0.000 0.436 567 K N 2.046 122.568 120.400 0.203 0.000 2.211 567 K HA -0.280 4.041 4.320 0.002 0.000 0.204 567 K C 1.784 178.540 176.600 0.260 0.000 1.047 567 K CA 1.169 57.573 56.287 0.195 0.000 0.935 567 K CB -0.361 32.190 32.500 0.084 0.000 0.728 567 K HN 0.603 nan 8.250 nan 0.000 0.452 568 Y N 1.230 121.598 120.300 0.113 0.000 2.314 568 Y HA -0.166 4.385 4.550 0.003 0.000 0.293 568 Y C 2.167 178.110 175.900 0.071 0.000 1.129 568 Y CA 0.965 59.111 58.100 0.078 0.000 1.201 568 Y CB -0.185 38.300 38.460 0.043 0.000 0.999 568 Y HN 0.191 nan 8.280 nan 0.000 0.541 569 c N -0.217 118.472 118.600 0.147 0.000 2.413 569 c HA -0.214 4.358 4.570 0.002 0.000 0.277 569 c C 2.411 176.410 174.090 -0.152 0.000 1.265 569 c CA 1.369 57.681 56.329 -0.029 0.000 1.752 569 c CB -1.433 41.037 42.510 -0.066 0.000 1.998 569 c HN 0.646 nan 8.230 nan 0.000 0.489 570 Y N 0.806 121.070 120.300 -0.060 0.000 2.153 570 Y HA -0.130 4.421 4.550 0.002 0.000 0.289 570 Y C 2.450 178.291 175.900 -0.098 0.000 1.127 570 Y CA 1.625 59.690 58.100 -0.058 0.000 1.131 570 Y CB -0.575 37.869 38.460 -0.027 0.000 0.995 570 Y HN 0.371 nan 8.280 nan 0.000 0.505 571 E N -0.120 120.103 120.200 0.037 0.000 2.331 571 E HA -0.183 4.169 4.350 0.002 0.000 0.199 571 E C 1.658 178.136 176.600 -0.204 0.000 1.008 571 E CA 0.924 57.276 56.400 -0.080 0.000 0.843 571 E CB 0.049 29.691 29.700 -0.096 0.000 0.761 571 E HN 0.316 nan 8.360 nan 0.000 0.507 572 K N -0.351 119.863 120.400 -0.310 0.000 2.367 572 K HA 0.156 4.477 4.320 0.002 0.000 0.198 572 K C 2.015 178.512 176.600 -0.170 0.000 1.132 572 K CA 0.203 56.309 56.287 -0.302 0.000 0.941 572 K CB 0.280 32.483 32.500 -0.494 0.000 1.052 572 K HN 0.122 nan 8.250 nan 0.000 0.507 573 L N 1.279 122.407 121.223 -0.157 0.000 2.209 573 L HA -0.012 4.330 4.340 0.002 0.000 0.207 573 L C 1.670 178.478 176.870 -0.104 0.000 1.094 573 L CA 0.652 55.415 54.840 -0.128 0.000 0.790 573 L CB -0.310 41.663 42.059 -0.144 0.000 0.932 573 L HN 0.079 nan 8.230 nan 0.000 0.447 574 N N 0.597 119.254 118.700 -0.072 0.000 2.331 574 N HA -0.040 4.701 4.740 0.002 0.000 0.180 574 N C 1.765 177.271 175.510 -0.008 0.000 1.019 574 N CA 1.116 54.152 53.050 -0.024 0.000 0.881 574 N CB 0.047 38.563 38.487 0.048 0.000 0.972 574 N HN 0.359 nan 8.380 nan 0.000 0.435 575 I N 0.832 121.391 120.570 -0.017 0.000 3.251 575 I HA -0.066 4.106 4.170 0.002 0.000 0.277 575 I C 1.721 177.833 176.117 -0.009 0.000 1.268 575 I CA 0.460 61.758 61.300 -0.004 0.000 1.449 575 I CB -0.076 37.918 38.000 -0.010 0.000 1.083 575 I HN 0.057 nan 8.210 nan 0.000 0.464 576 E N 1.487 121.669 120.200 -0.031 0.000 2.047 576 E HA -0.075 4.276 4.350 0.002 0.000 0.191 576 E C 1.461 178.056 176.600 -0.008 0.000 0.987 576 E CA 0.943 57.326 56.400 -0.029 0.000 0.799 576 E CB -0.155 29.512 29.700 -0.056 0.000 0.752 576 E HN 0.526 nan 8.360 nan 0.000 0.449 577 G N 2.062 110.851 108.800 -0.019 0.000 2.255 577 G HA2 -0.234 3.727 3.960 0.002 0.000 0.239 577 G HA3 -0.234 3.727 3.960 0.002 0.000 0.239 577 G C 0.231 175.154 174.900 0.038 0.000 1.083 577 G CA 0.411 45.533 45.100 0.037 0.000 0.826 577 G HN 0.398 nan 8.290 nan 0.000 0.493 578 T N -3.496 110.968 114.554 -0.150 0.000 2.844 578 T HA 0.668 5.020 4.350 0.002 0.000 0.274 578 T C 1.173 175.318 174.700 -0.924 0.000 0.991 578 T CA 0.414 62.368 62.100 -0.244 0.000 0.983 578 T CB 1.222 69.989 68.868 -0.168 0.000 1.310 578 T HN 0.024 nan 8.240 nan 0.000 0.596 579 E N -0.113 119.588 120.200 -0.830 0.000 2.418 579 E HA 0.071 4.422 4.350 0.002 0.000 0.197 579 E C 1.418 177.490 176.600 -0.880 0.000 1.026 579 E CA 0.685 56.423 56.400 -1.105 0.000 0.862 579 E CB -0.253 29.323 29.700 -0.207 0.000 0.799 579 E HN 0.660 nan 8.360 nan 0.000 0.518 580 K N 0.204 120.250 120.400 -0.590 0.000 2.374 580 K HA 0.308 4.630 4.320 0.002 0.000 0.196 580 K C 0.371 176.746 176.600 -0.374 0.000 1.023 580 K CA 0.453 56.504 56.287 -0.394 0.000 1.103 580 K CB 1.013 33.388 32.500 -0.207 0.000 0.848 580 K HN 0.099 nan 8.250 nan 0.000 0.528 581 G N 1.968 110.453 108.800 -0.525 0.000 2.139 581 G HA2 0.198 4.159 3.960 0.002 0.000 0.315 581 G HA3 0.198 4.159 3.960 0.002 0.000 0.315 581 G C -1.742 172.988 174.900 -0.285 0.000 1.599 581 G CA -0.862 44.053 45.100 -0.309 0.000 0.960 581 G HN 0.276 nan 8.290 nan 0.000 0.615 582 N N -1.158 117.428 118.700 -0.190 0.000 3.116 582 N HA 0.447 5.188 4.740 0.002 0.000 0.244 582 N C -0.439 175.161 175.510 0.150 0.000 1.485 582 N CA -0.719 52.314 53.050 -0.028 0.000 0.884 582 N CB 1.191 39.642 38.487 -0.060 0.000 1.415 582 N HN 0.239 nan 8.380 nan 0.000 0.524 583 c N 0.175 118.879 118.600 0.174 0.000 2.668 583 c HA 0.855 5.426 4.570 0.002 0.000 0.301 583 c C 0.910 175.056 174.090 0.093 0.000 1.351 583 c CA 0.887 57.308 56.329 0.154 0.000 1.757 583 c CB -1.771 40.825 42.510 0.143 0.000 2.179 583 c HN 1.019 nan 8.230 nan 0.000 0.586 584 G N 0.759 109.677 108.800 0.197 0.000 2.331 584 G HA2 0.098 4.059 3.960 0.002 0.000 0.402 584 G HA3 0.098 4.059 3.960 0.002 0.000 0.402 584 G C -1.479 173.621 174.900 0.334 0.000 1.275 584 G CA -0.763 44.386 45.100 0.081 0.000 1.003 584 G HN 0.241 nan 8.290 nan 0.000 0.500 585 K N -0.299 120.211 120.400 0.183 0.000 2.427 585 K HA 0.576 4.897 4.320 0.002 0.000 0.252 585 K C -0.161 176.420 176.600 -0.031 0.000 0.931 585 K CA -0.502 55.812 56.287 0.045 0.000 0.793 585 K CB 2.334 34.735 32.500 -0.165 0.000 1.211 585 K HN 0.536 nan 8.250 nan 0.000 0.426 586 D N 1.983 122.344 120.400 -0.065 0.000 2.736 586 D HA 0.143 4.784 4.640 0.002 0.000 0.251 586 D C -0.530 175.717 176.300 -0.089 0.000 1.348 586 D CA 0.500 54.469 54.000 -0.053 0.000 1.160 586 D CB 0.623 41.408 40.800 -0.025 0.000 0.928 586 D HN 0.330 nan 8.370 nan 0.000 0.228 587 K N 1.051 121.396 120.400 -0.091 0.000 2.403 587 K HA 0.203 4.524 4.320 0.002 0.000 0.235 587 K C -1.074 175.443 176.600 -0.137 0.000 1.142 587 K CA -0.067 56.163 56.287 -0.095 0.000 1.114 587 K CB 0.639 33.100 32.500 -0.064 0.000 1.777 587 K HN 0.234 nan 8.250 nan 0.000 0.424 588 D N 0.840 121.119 120.400 -0.203 0.000 3.039 588 D HA -0.140 4.501 4.640 0.002 0.000 0.222 588 D C -0.381 175.712 176.300 -0.345 0.000 1.179 588 D CA 1.705 55.534 54.000 -0.284 0.000 0.880 588 D CB -1.046 39.639 40.800 -0.191 0.000 1.115 588 D HN 0.604 nan 8.370 nan 0.000 0.416 589 T N -2.705 111.666 114.554 -0.306 0.000 2.879 589 T HA 0.508 4.859 4.350 0.002 0.000 0.290 589 T C 0.044 174.639 174.700 -0.175 0.000 0.993 589 T CA -0.920 61.040 62.100 -0.233 0.000 0.975 589 T CB 0.936 69.751 68.868 -0.088 0.000 0.981 589 T HN 0.114 nan 8.240 nan 0.000 0.439 590 W N 2.366 123.661 121.300 -0.009 0.000 2.158 590 W HA 0.467 5.128 4.660 0.001 0.000 0.339 590 W C -0.010 176.513 176.519 0.007 0.000 1.294 590 W CA -1.100 56.244 57.345 -0.001 0.000 1.231 590 W CB 0.290 29.741 29.460 -0.015 0.000 1.143 590 W HN 0.460 nan 8.180 nan 0.000 0.571 591 I N 2.793 123.541 120.570 0.297 0.000 2.342 591 I HA 0.063 4.235 4.170 0.002 0.000 0.291 591 I C 0.327 176.536 176.117 0.154 0.000 1.010 591 I CA -0.775 60.630 61.300 0.176 0.000 1.308 591 I CB 0.747 38.834 38.000 0.145 0.000 1.400 591 I HN 0.351 nan 8.210 nan 0.000 0.488 592 Q N 4.855 124.721 119.800 0.109 0.000 2.267 592 Q HA 0.417 4.758 4.340 0.002 0.000 0.255 592 Q C -0.738 175.305 176.000 0.072 0.000 0.923 592 Q CA -0.673 55.175 55.803 0.076 0.000 0.925 592 Q CB 0.885 29.656 28.738 0.054 0.000 1.195 592 Q HN 0.521 nan 8.270 nan 0.000 0.417 593 c N 3.129 121.770 118.600 0.069 0.000 2.676 593 c HA 0.087 4.659 4.570 0.002 0.000 0.416 593 c C 0.892 175.017 174.090 0.058 0.000 1.299 593 c CA -0.215 56.159 56.329 0.076 0.000 2.048 593 c CB -0.605 41.956 42.510 0.085 0.000 2.713 593 c HN 0.995 nan 8.230 nan 0.000 0.624 594 N N 1.169 119.905 118.700 0.060 0.000 2.482 594 N HA 0.108 4.850 4.740 0.002 0.000 0.260 594 N C 1.332 176.869 175.510 0.045 0.000 1.236 594 N CA -0.221 52.857 53.050 0.047 0.000 0.938 594 N CB 0.603 39.118 38.487 0.047 0.000 1.128 594 N HN 0.695 nan 8.380 nan 0.000 0.448 595 K N 1.110 121.531 120.400 0.035 0.000 2.211 595 K HA -0.153 4.169 4.320 0.002 0.000 0.204 595 K C 1.446 178.068 176.600 0.036 0.000 1.047 595 K CA 1.053 57.358 56.287 0.031 0.000 0.935 595 K CB 0.024 32.538 32.500 0.023 0.000 0.728 595 K HN 0.352 nan 8.250 nan 0.000 0.452 596 R N 1.401 121.924 120.500 0.039 0.000 2.090 596 R HA -0.004 4.337 4.340 0.002 0.000 0.228 596 R C 0.536 176.867 176.300 0.050 0.000 1.110 596 R CA 1.515 57.639 56.100 0.040 0.000 0.973 596 R CB 0.087 30.410 30.300 0.039 0.000 0.869 596 R HN 0.383 nan 8.270 nan 0.000 0.440 597 D N -0.120 120.318 120.400 0.063 0.000 2.722 597 D HA 0.012 4.654 4.640 0.002 0.000 0.239 597 D C 0.575 176.934 176.300 0.097 0.000 1.249 597 D CA 0.025 54.074 54.000 0.083 0.000 0.830 597 D CB 0.713 41.572 40.800 0.099 0.000 1.025 597 D HN -0.024 nan 8.370 nan 0.000 0.486 598 V N 0.291 120.254 119.914 0.082 0.000 3.041 598 V HA -0.101 4.021 4.120 0.002 0.000 0.260 598 V C 1.315 177.499 176.094 0.151 0.000 1.105 598 V CA 0.876 63.241 62.300 0.108 0.000 1.125 598 V CB -0.010 31.862 31.823 0.082 0.000 0.730 598 V HN 0.215 nan 8.190 nan 0.000 0.479 599 L N -0.974 120.284 121.223 0.057 0.000 2.628 599 L HA 0.205 4.546 4.340 0.002 0.000 0.229 599 L C 1.471 178.349 176.870 0.015 0.000 1.137 599 L CA 0.680 55.474 54.840 -0.076 0.000 0.909 599 L CB -0.907 41.046 42.059 -0.178 0.000 1.137 599 L HN 0.425 nan 8.230 nan 0.000 0.470 600 c N -1.088 117.583 118.600 0.118 0.000 3.336 600 c HA 0.505 5.076 4.570 0.002 0.000 0.291 600 c C 1.834 176.061 174.090 0.229 0.000 1.363 600 c CA -0.307 56.122 56.329 0.168 0.000 1.737 600 c CB -0.141 42.473 42.510 0.173 0.000 2.274 600 c HN 0.513 nan 8.230 nan 0.000 0.663 601 G N -0.735 108.201 108.800 0.228 0.000 3.137 601 G HA2 0.284 4.245 3.960 0.002 0.000 0.163 601 G HA3 0.284 4.245 3.960 0.002 0.000 0.163 601 G C -0.603 174.443 174.900 0.244 0.000 1.602 601 G CA -0.074 45.167 45.100 0.235 0.000 1.067 601 G HN 0.267 nan 8.290 nan 0.000 0.568 602 Y N 0.559 120.820 120.300 -0.064 0.000 2.632 602 Y HA 0.306 4.858 4.550 0.003 0.000 0.329 602 Y C 0.411 176.160 175.900 -0.252 0.000 1.174 602 Y CA -1.008 56.827 58.100 -0.442 0.000 1.469 602 Y CB 0.483 38.667 38.460 -0.460 0.000 1.242 602 Y HN 0.237 nan 8.280 nan 0.000 0.540 603 L N 7.652 128.522 121.223 -0.589 0.000 2.410 603 L HA 0.283 4.625 4.340 0.002 0.000 0.273 603 L C -1.283 175.203 176.870 -0.641 0.000 1.144 603 L CA 0.395 55.020 54.840 -0.357 0.000 0.863 603 L CB -0.079 41.855 42.059 -0.208 0.000 1.140 603 L HN 0.611 nan 8.230 nan 0.000 0.463 604 L N 5.915 126.866 121.223 -0.453 0.000 2.319 604 L HA 0.494 4.835 4.340 0.002 0.000 0.281 604 L C -0.629 176.114 176.870 -0.212 0.000 1.005 604 L CA -0.505 54.031 54.840 -0.507 0.000 0.828 604 L CB 1.395 42.967 42.059 -0.811 0.000 1.227 604 L HN 0.676 nan 8.230 nan 0.000 0.415 605 c N 0.065 118.542 118.600 -0.205 0.000 2.505 605 c HA 0.637 5.208 4.570 0.002 0.000 0.358 605 c C 1.637 175.647 174.090 -0.135 0.000 1.226 605 c CA -0.326 55.937 56.329 -0.110 0.000 1.900 605 c CB 1.669 44.124 42.510 -0.091 0.000 2.306 605 c HN 0.934 nan 8.230 nan 0.000 0.512 606 T N -0.209 114.295 114.554 -0.084 0.000 2.975 606 T HA -0.027 4.324 4.350 0.002 0.000 0.220 606 T C 0.439 175.073 174.700 -0.110 0.000 1.011 606 T CA 0.743 62.797 62.100 -0.077 0.000 1.880 606 T CB -0.564 68.283 68.868 -0.035 0.000 1.348 606 T HN 0.557 nan 8.240 nan 0.000 0.415 607 N N 1.171 119.818 118.700 -0.088 0.000 2.602 607 N HA 0.420 5.161 4.740 0.002 0.000 0.238 607 N C -1.373 174.055 175.510 -0.137 0.000 1.084 607 N CA -0.380 52.611 53.050 -0.098 0.000 0.952 607 N CB -0.372 38.081 38.487 -0.057 0.000 1.244 607 N HN 0.358 nan 8.380 nan 0.000 0.512 608 I N 1.236 121.663 120.570 -0.239 0.000 2.577 608 I HA 0.468 4.639 4.170 0.002 0.000 0.300 608 I C 1.327 177.251 176.117 -0.322 0.000 0.990 608 I CA -0.110 60.946 61.300 -0.406 0.000 1.283 608 I CB 1.422 38.971 38.000 -0.751 0.000 1.411 608 I HN 0.464 nan 8.210 nan 0.000 0.515 609 G N 2.930 111.567 108.800 -0.271 0.000 2.509 609 G HA2 0.155 4.117 3.960 0.002 0.000 0.269 609 G HA3 0.155 4.117 3.960 0.002 0.000 0.269 609 G C 0.242 175.058 174.900 -0.140 0.000 1.416 609 G CA -0.024 45.031 45.100 -0.075 0.000 1.052 609 G HN 0.734 nan 8.290 nan 0.000 0.542 610 N N -1.574 117.171 118.700 0.076 0.000 2.184 610 N HA 0.133 4.874 4.740 0.002 0.000 0.234 610 N C -0.685 174.996 175.510 0.285 0.000 1.282 610 N CA -0.158 52.969 53.050 0.128 0.000 0.877 610 N CB 1.226 39.744 38.487 0.053 0.000 1.184 610 N HN 0.323 nan 8.380 nan 0.000 0.510 611 I N 2.098 122.893 120.570 0.375 0.000 2.503 611 I HA 0.459 4.630 4.170 0.002 0.000 0.282 611 I C -2.776 173.440 176.117 0.166 0.000 1.059 611 I CA -2.282 59.160 61.300 0.236 0.000 1.081 611 I CB 2.101 40.174 38.000 0.121 0.000 1.210 611 I HN -0.128 nan 8.210 nan 0.000 0.450 612 P HA 0.234 nan 4.420 nan 0.000 0.274 612 P C 0.015 177.135 177.300 -0.301 0.000 1.231 612 P CA -0.179 62.590 63.100 -0.551 0.000 0.790 612 P CB 0.959 32.141 31.700 -0.864 0.000 0.951 613 R N 0.633 120.931 120.500 -0.337 0.000 2.152 613 R HA 0.007 4.348 4.340 0.002 0.000 0.232 613 R C 1.033 177.186 176.300 -0.245 0.000 1.117 613 R CA 1.149 57.104 56.100 -0.241 0.000 0.981 613 R CB -0.566 29.575 30.300 -0.265 0.000 0.870 613 R HN 0.542 nan 8.270 nan 0.000 0.451 614 L N -4.908 116.123 121.223 -0.321 0.000 2.341 614 L HA 0.794 5.135 4.340 0.002 0.000 0.254 614 L C 0.127 176.872 176.870 -0.209 0.000 1.040 614 L CA -0.814 53.876 54.840 -0.249 0.000 0.837 614 L CB 1.796 43.667 42.059 -0.313 0.000 1.425 614 L HN 0.179 nan 8.230 nan 0.000 0.414 615 G N 0.705 109.432 108.800 -0.122 0.000 2.698 615 G HA2 -0.202 3.760 3.960 0.002 0.000 0.233 615 G HA3 -0.202 3.760 3.960 0.002 0.000 0.233 615 G C -0.725 174.144 174.900 -0.051 0.000 1.352 615 G CA 0.393 45.450 45.100 -0.071 0.000 0.879 615 G HN 1.216 nan 8.290 nan 0.000 0.567 616 E N -0.634 119.560 120.200 -0.011 0.000 2.191 616 E HA 0.483 4.834 4.350 0.002 0.000 0.263 616 E C -0.450 176.184 176.600 0.057 0.000 0.881 616 E CA -1.023 55.389 56.400 0.020 0.000 0.757 616 E CB 1.301 31.023 29.700 0.036 0.000 1.147 616 E HN 0.785 nan 8.360 nan 0.000 0.414 617 L N 4.746 126.013 121.223 0.074 0.000 2.433 617 L HA 0.185 4.526 4.340 0.002 0.000 0.275 617 L C -0.539 176.424 176.870 0.156 0.000 1.128 617 L CA 0.518 55.448 54.840 0.150 0.000 0.875 617 L CB 0.639 42.814 42.059 0.193 0.000 1.171 617 L HN 0.490 nan 8.230 nan 0.000 0.463 618 D N 4.663 125.183 120.400 0.200 0.000 2.564 618 D HA 0.570 5.212 4.640 0.002 0.000 0.226 618 D C 0.456 176.867 176.300 0.185 0.000 1.149 618 D CA 1.120 55.223 54.000 0.172 0.000 0.994 618 D CB -0.031 40.871 40.800 0.170 0.000 1.029 618 D HN 0.929 nan 8.370 nan 0.000 0.517 619 G N 2.453 111.345 108.800 0.153 0.000 2.395 619 G HA2 -0.120 3.841 3.960 0.002 0.000 0.201 619 G HA3 -0.120 3.841 3.960 0.002 0.000 0.201 619 G C -0.769 174.216 174.900 0.141 0.000 1.206 619 G CA -0.723 44.462 45.100 0.141 0.000 1.210 619 G HN 0.380 nan 8.290 nan 0.000 0.557 620 E N -0.626 119.657 120.200 0.138 0.000 2.281 620 E HA 0.762 5.113 4.350 0.002 0.000 0.257 620 E C -0.502 176.158 176.600 0.099 0.000 0.971 620 E CA -0.855 55.605 56.400 0.101 0.000 0.839 620 E CB 1.493 31.235 29.700 0.069 0.000 1.238 620 E HN 0.498 nan 8.360 nan 0.000 0.412 621 I N 0.954 121.544 120.570 0.033 0.000 2.395 621 I HA 0.144 4.316 4.170 0.002 0.000 0.289 621 I C 0.065 176.162 176.117 -0.033 0.000 1.023 621 I CA 0.233 61.513 61.300 -0.033 0.000 1.350 621 I CB 1.284 39.207 38.000 -0.127 0.000 1.409 621 I HN 0.351 nan 8.210 nan 0.000 0.507 622 T N 5.196 119.735 114.554 -0.025 0.000 2.869 622 T HA 0.469 4.821 4.350 0.002 0.000 0.295 622 T C -0.300 174.354 174.700 -0.077 0.000 0.987 622 T CA -0.343 61.740 62.100 -0.029 0.000 1.109 622 T CB 0.342 69.236 68.868 0.042 0.000 0.932 622 T HN 0.689 nan 8.240 nan 0.000 0.518 623 S N 1.857 117.513 115.700 -0.072 0.000 2.446 623 S HA 0.397 4.869 4.470 0.002 0.000 0.230 623 S C -0.431 174.130 174.600 -0.065 0.000 1.051 623 S CA -0.967 57.184 58.200 -0.082 0.000 1.113 623 S CB 0.694 63.843 63.200 -0.086 0.000 1.184 623 S HN 0.510 nan 8.310 nan 0.000 0.435 624 T N 2.947 117.461 114.554 -0.067 0.000 2.936 624 T HA 0.742 5.093 4.350 0.002 0.000 0.282 624 T C -0.893 173.782 174.700 -0.041 0.000 1.003 624 T CA -0.693 61.375 62.100 -0.053 0.000 1.005 624 T CB 1.173 70.005 68.868 -0.060 0.000 1.097 624 T HN 0.572 nan 8.240 nan 0.000 0.532 625 L N 2.436 123.645 121.223 -0.024 0.000 2.404 625 L HA 0.579 4.920 4.340 0.002 0.000 0.272 625 L C -0.892 175.986 176.870 0.013 0.000 0.980 625 L CA -0.639 54.196 54.840 -0.009 0.000 0.836 625 L CB 1.504 43.556 42.059 -0.012 0.000 1.238 625 L HN 0.560 nan 8.230 nan 0.000 0.408 626 V N 3.026 122.964 119.914 0.041 0.000 2.513 626 V HA 0.811 4.932 4.120 0.002 0.000 0.299 626 V C -0.080 176.062 176.094 0.080 0.000 1.035 626 V CA -0.947 61.409 62.300 0.093 0.000 0.889 626 V CB 1.560 33.496 31.823 0.188 0.000 0.988 626 V HN 0.502 nan 8.190 nan 0.000 0.440 627 V N 1.728 121.679 119.914 0.062 0.000 2.567 627 V HA 0.625 4.746 4.120 0.002 0.000 0.289 627 V C -0.113 175.942 176.094 -0.065 0.000 1.049 627 V CA -0.371 61.930 62.300 0.002 0.000 0.969 627 V CB 1.226 33.049 31.823 -0.001 0.000 0.995 627 V HN 1.077 nan 8.190 nan 0.000 0.471 628 Q N 3.354 123.069 119.800 -0.141 0.000 3.064 628 Q HA 0.264 4.606 4.340 0.002 0.000 0.258 628 Q C 0.293 176.195 176.000 -0.164 0.000 0.972 628 Q CA -0.220 55.420 55.803 -0.272 0.000 0.761 628 Q CB 0.778 29.262 28.738 -0.424 0.000 1.281 628 Q HN 1.104 nan 8.270 nan 0.000 0.455 629 Q N -0.254 119.479 119.800 -0.111 0.000 2.407 629 Q HA -0.313 4.028 4.340 0.002 0.000 0.277 629 Q C 0.303 176.268 176.000 -0.058 0.000 1.161 629 Q CA 1.483 57.244 55.803 -0.071 0.000 0.924 629 Q CB -1.997 26.698 28.738 -0.070 0.000 1.318 629 Q HN 0.874 nan 8.270 nan 0.000 0.513 630 G N -0.416 108.350 108.800 -0.056 0.000 2.977 630 G HA2 -0.116 3.845 3.960 0.002 0.000 0.211 630 G HA3 -0.116 3.845 3.960 0.002 0.000 0.211 630 G C -0.069 174.806 174.900 -0.043 0.000 0.994 630 G CA -0.239 44.836 45.100 -0.042 0.000 0.795 630 G HN 0.246 nan 8.290 nan 0.000 0.518 631 R N 2.061 122.526 120.500 -0.058 0.000 2.337 631 R HA 0.514 4.856 4.340 0.002 0.000 0.319 631 R C -0.365 175.908 176.300 -0.045 0.000 0.954 631 R CA 0.054 56.123 56.100 -0.050 0.000 0.840 631 R CB 1.355 31.620 30.300 -0.058 0.000 1.164 631 R HN 0.275 nan 8.270 nan 0.000 0.472 632 T N 1.777 116.315 114.554 -0.026 0.000 2.723 632 T HA 0.388 4.740 4.350 0.002 0.000 0.297 632 T C 0.285 174.981 174.700 -0.007 0.000 0.925 632 T CA -0.644 61.448 62.100 -0.014 0.000 1.030 632 T CB 0.399 69.260 68.868 -0.011 0.000 0.905 632 T HN 0.271 nan 8.240 nan 0.000 0.502 633 L N 3.457 124.685 121.223 0.008 0.000 2.322 633 L HA 0.508 4.849 4.340 0.002 0.000 0.279 633 L C 0.443 177.316 176.870 0.004 0.000 1.036 633 L CA -1.050 53.800 54.840 0.016 0.000 0.807 633 L CB 1.152 43.242 42.059 0.051 0.000 1.226 633 L HN 0.569 nan 8.230 nan 0.000 0.433 634 N N 1.706 120.398 118.700 -0.014 0.000 2.485 634 N HA 0.305 5.046 4.740 0.002 0.000 0.243 634 N C -1.369 174.106 175.510 -0.059 0.000 0.987 634 N CA -0.405 52.622 53.050 -0.037 0.000 0.940 634 N CB 0.776 39.236 38.487 -0.045 0.000 1.122 634 N HN 0.517 nan 8.380 nan 0.000 0.509 635 c N 2.064 120.619 118.600 -0.076 0.000 2.281 635 c HA 0.715 5.286 4.570 0.002 0.000 0.325 635 c C 0.165 174.167 174.090 -0.146 0.000 1.282 635 c CA -0.875 55.380 56.329 -0.122 0.000 1.640 635 c CB -0.447 41.983 42.510 -0.133 0.000 2.288 635 c HN 0.597 nan 8.230 nan 0.000 0.507 636 S N 0.994 116.577 115.700 -0.196 0.000 2.570 636 S HA 0.962 5.434 4.470 0.002 0.000 0.286 636 S C 0.111 174.520 174.600 -0.320 0.000 1.099 636 S CA -0.441 57.622 58.200 -0.228 0.000 0.913 636 S CB 2.168 65.210 63.200 -0.265 0.000 1.085 636 S HN 1.131 nan 8.310 nan 0.000 0.480 637 G N -0.491 108.136 108.800 -0.287 0.000 2.827 637 G HA2 0.851 4.813 3.960 0.002 0.000 0.296 637 G HA3 0.851 4.813 3.960 0.002 0.000 0.296 637 G C -0.823 173.959 174.900 -0.197 0.000 1.362 637 G CA -0.422 44.438 45.100 -0.401 0.000 0.809 637 G HN 1.104 nan 8.290 nan 0.000 0.522 638 G N -1.447 107.305 108.800 -0.080 0.000 2.473 638 G HA2 0.465 4.426 3.960 0.002 0.000 0.298 638 G HA3 0.465 4.426 3.960 0.002 0.000 0.298 638 G C -1.761 173.202 174.900 0.105 0.000 1.575 638 G CA -0.782 44.420 45.100 0.170 0.000 0.846 638 G HN 0.651 nan 8.290 nan 0.000 0.585 639 H N 1.071 120.327 119.070 0.310 0.000 2.741 639 H HA 0.397 4.954 4.556 0.002 0.000 0.282 639 H C -0.333 175.120 175.328 0.209 0.000 1.122 639 H CA -0.140 56.074 56.048 0.276 0.000 1.293 639 H CB 1.457 31.395 29.762 0.292 0.000 1.415 639 H HN 0.222 nan 8.280 nan 0.000 0.472 640 V N 5.527 125.569 119.914 0.214 0.000 2.350 640 V HA 0.146 4.267 4.120 0.002 0.000 0.276 640 V C 0.311 176.473 176.094 0.113 0.000 1.028 640 V CA -0.828 61.527 62.300 0.092 0.000 0.860 640 V CB 1.141 32.912 31.823 -0.086 0.000 0.990 640 V HN 0.492 nan 8.190 nan 0.000 0.453 641 K N 5.262 125.725 120.400 0.104 0.000 2.185 641 K HA 0.573 4.894 4.320 0.002 0.000 0.269 641 K C 0.066 176.703 176.600 0.062 0.000 0.987 641 K CA -0.468 55.882 56.287 0.104 0.000 0.865 641 K CB 2.837 35.401 32.500 0.107 0.000 1.090 641 K HN 0.460 nan 8.250 nan 0.000 0.450 642 L N 0.468 121.733 121.223 0.069 0.000 2.670 642 L HA 0.136 4.477 4.340 0.002 0.000 0.177 642 L C 0.566 177.473 176.870 0.061 0.000 1.181 642 L CA 0.245 55.118 54.840 0.055 0.000 0.856 642 L CB 0.191 42.291 42.059 0.068 0.000 1.205 642 L HN 0.601 nan 8.230 nan 0.000 0.506 643 E N -0.168 120.081 120.200 0.081 0.000 2.250 643 E HA 0.050 4.401 4.350 0.002 0.000 0.269 643 E C 0.357 177.000 176.600 0.073 0.000 1.018 643 E CA -0.097 56.350 56.400 0.078 0.000 0.873 643 E CB 1.478 31.240 29.700 0.102 0.000 1.134 643 E HN 0.069 nan 8.360 nan 0.000 0.403 644 E N 1.034 121.270 120.200 0.060 0.000 2.401 644 E HA -0.103 4.249 4.350 0.002 0.000 0.199 644 E C 0.196 176.831 176.600 0.058 0.000 1.023 644 E CA 1.232 57.665 56.400 0.055 0.000 0.859 644 E CB 0.109 29.834 29.700 0.042 0.000 0.780 644 E HN 0.439 nan 8.360 nan 0.000 0.523 645 D N -0.834 119.603 120.400 0.062 0.000 2.490 645 D HA 0.018 4.659 4.640 0.002 0.000 0.244 645 D C 0.170 176.513 176.300 0.073 0.000 0.979 645 D CA 0.192 54.226 54.000 0.056 0.000 0.924 645 D CB 0.085 40.912 40.800 0.045 0.000 1.075 645 D HN -0.063 nan 8.370 nan 0.000 0.488 646 V N 2.012 121.978 119.914 0.086 0.000 2.455 646 V HA 0.250 4.372 4.120 0.002 0.000 0.273 646 V C -0.370 175.806 176.094 0.137 0.000 1.045 646 V CA -0.386 61.976 62.300 0.103 0.000 0.976 646 V CB 1.106 32.990 31.823 0.101 0.000 0.993 646 V HN 0.021 nan 8.190 nan 0.000 0.475 647 D N 4.662 125.172 120.400 0.182 0.000 2.505 647 D HA 0.430 5.071 4.640 0.002 0.000 0.250 647 D C -0.510 175.959 176.300 0.283 0.000 1.164 647 D CA -0.432 53.719 54.000 0.253 0.000 0.870 647 D CB 1.161 42.173 40.800 0.354 0.000 1.160 647 D HN 0.409 nan 8.370 nan 0.000 0.549 648 L N 3.342 124.687 121.223 0.204 0.000 2.380 648 L HA 0.613 4.954 4.340 0.002 0.000 0.273 648 L C 1.585 178.539 176.870 0.139 0.000 1.138 648 L CA 0.092 55.026 54.840 0.158 0.000 0.832 648 L CB 1.254 43.363 42.059 0.083 0.000 1.124 648 L HN 0.844 nan 8.230 nan 0.000 0.454 649 G N 1.472 110.312 108.800 0.065 0.000 2.318 649 G HA2 -0.178 3.783 3.960 0.002 0.000 0.172 649 G HA3 -0.178 3.783 3.960 0.002 0.000 0.172 649 G C -0.471 174.190 174.900 -0.398 0.000 1.002 649 G CA -0.656 44.348 45.100 -0.160 0.000 0.697 649 G HN 0.443 nan 8.290 nan 0.000 0.483 650 Y N 0.303 120.638 120.300 0.058 0.000 2.468 650 Y HA 0.576 5.127 4.550 0.002 0.000 0.342 650 Y C 0.810 176.767 175.900 0.095 0.000 1.021 650 Y CA -1.004 57.136 58.100 0.068 0.000 1.079 650 Y CB 2.179 40.689 38.460 0.083 0.000 1.226 650 Y HN 0.037 nan 8.280 nan 0.000 0.460 651 V N 2.767 122.820 119.914 0.231 0.000 2.475 651 V HA -0.100 4.021 4.120 0.002 0.000 0.292 651 V C 0.448 176.657 176.094 0.192 0.000 1.003 651 V CA -0.058 62.350 62.300 0.180 0.000 1.120 651 V CB -0.046 31.873 31.823 0.160 0.000 0.937 651 V HN 0.732 nan 8.190 nan 0.000 0.476 652 E N 3.936 124.212 120.200 0.126 0.000 2.452 652 E HA -0.029 4.322 4.350 0.002 0.000 0.261 652 E C -0.283 176.352 176.600 0.057 0.000 0.987 652 E CA -0.651 55.797 56.400 0.080 0.000 0.926 652 E CB 0.457 30.171 29.700 0.024 0.000 0.934 652 E HN 0.665 nan 8.360 nan 0.000 0.452 653 D N 2.830 123.246 120.400 0.027 0.000 2.458 653 D HA 0.181 4.822 4.640 0.002 0.000 0.243 653 D C 0.885 177.163 176.300 -0.037 0.000 1.146 653 D CA 1.471 55.490 54.000 0.032 0.000 0.877 653 D CB 1.077 41.864 40.800 -0.021 0.000 1.176 653 D HN 0.742 nan 8.370 nan 0.000 0.461 654 G N 1.825 110.711 108.800 0.143 0.000 2.218 654 G HA2 -0.242 3.720 3.960 0.002 0.000 0.216 654 G HA3 -0.242 3.720 3.960 0.002 0.000 0.216 654 G C 0.543 175.547 174.900 0.174 0.000 0.994 654 G CA 0.047 45.219 45.100 0.119 0.000 0.637 654 G HN 0.572 nan 8.290 nan 0.000 0.505 655 T N 3.751 118.366 114.554 0.102 0.000 2.901 655 T HA 0.473 4.824 4.350 0.002 0.000 0.301 655 T C -2.219 172.517 174.700 0.060 0.000 1.012 655 T CA -0.332 61.815 62.100 0.079 0.000 1.135 655 T CB 1.523 70.422 68.868 0.051 0.000 0.936 655 T HN 0.115 nan 8.240 nan 0.000 0.539 656 P HA 0.137 nan 4.420 nan 0.000 0.268 656 P C 0.411 177.708 177.300 -0.005 0.000 1.204 656 P CA -0.357 62.749 63.100 0.010 0.000 0.768 656 P CB 0.139 31.837 31.700 -0.003 0.000 0.842 657 c N 1.876 120.478 118.600 0.003 0.000 3.255 657 c HA 0.790 5.361 4.570 0.002 0.000 0.282 657 c C 0.704 174.790 174.090 -0.006 0.000 1.441 657 c CA -0.030 56.295 56.329 -0.007 0.000 1.785 657 c CB -0.665 41.857 42.510 0.020 0.000 2.583 657 c HN 0.667 nan 8.230 nan 0.000 0.615 658 G N 0.514 109.311 108.800 -0.006 0.000 2.341 658 G HA2 0.454 4.416 3.960 0.002 0.000 0.293 658 G HA3 0.454 4.416 3.960 0.002 0.000 0.293 658 G C -3.541 171.356 174.900 -0.005 0.000 1.298 658 G CA -0.744 44.354 45.100 -0.004 0.000 0.868 658 G HN -0.054 nan 8.290 nan 0.000 0.540 659 P HA 0.457 nan 4.420 nan 0.000 0.270 659 P C -0.324 176.970 177.300 -0.008 0.000 1.242 659 P CA 0.356 63.450 63.100 -0.009 0.000 0.768 659 P CB 0.882 32.578 31.700 -0.007 0.000 0.820 660 Q N 0.461 120.250 119.800 -0.017 0.000 2.480 660 Q HA -0.199 4.142 4.340 0.002 0.000 0.265 660 Q C -0.458 175.539 176.000 -0.006 0.000 1.072 660 Q CA 1.464 57.257 55.803 -0.017 0.000 1.018 660 Q CB -1.945 26.786 28.738 -0.012 0.000 1.433 660 Q HN 0.577 nan 8.270 nan 0.000 0.513 661 M N -0.326 119.271 119.600 -0.004 0.000 2.393 661 M HA 0.635 5.116 4.480 0.002 0.000 0.299 661 M C -0.588 175.721 176.300 0.014 0.000 1.103 661 M CA -0.369 54.942 55.300 0.019 0.000 0.910 661 M CB 2.074 34.693 32.600 0.031 0.000 1.659 661 M HN 0.106 nan 8.290 nan 0.000 0.445 662 M N 0.639 120.267 119.600 0.047 0.000 2.690 662 M HA 0.527 5.009 4.480 0.002 0.000 0.302 662 M C -1.136 175.297 176.300 0.222 0.000 1.234 662 M CA -0.687 54.651 55.300 0.064 0.000 0.853 662 M CB 2.588 35.071 32.600 -0.196 0.000 1.748 662 M HN 0.624 nan 8.290 nan 0.000 0.469 663 c N 2.150 120.884 118.600 0.223 0.000 2.452 663 c HA 0.667 5.239 4.570 0.002 0.000 0.379 663 c C -0.369 173.890 174.090 0.281 0.000 1.275 663 c CA -0.591 55.870 56.329 0.219 0.000 2.056 663 c CB -0.165 42.444 42.510 0.165 0.000 2.506 663 c HN 0.654 nan 8.230 nan 0.000 0.560 664 L N 3.280 124.592 121.223 0.147 0.000 2.596 664 L HA 0.294 4.635 4.340 0.002 0.000 0.265 664 L C 0.090 176.920 176.870 -0.067 0.000 0.962 664 L CA 0.057 54.887 54.840 -0.017 0.000 0.891 664 L CB 1.056 42.975 42.059 -0.234 0.000 1.248 664 L HN 1.003 nan 8.230 nan 0.000 0.410 665 E N 4.794 124.914 120.200 -0.132 0.000 2.252 665 E HA -0.249 4.103 4.350 0.002 0.000 0.218 665 E C -0.022 176.443 176.600 -0.225 0.000 1.253 665 E CA 1.309 57.533 56.400 -0.293 0.000 0.705 665 E CB -1.075 28.487 29.700 -0.229 0.000 1.172 665 E HN 0.993 nan 8.360 nan 0.000 0.369 666 H N -2.508 116.589 119.070 0.046 0.000 2.899 666 H HA -0.214 4.343 4.556 0.002 0.000 0.282 666 H C 0.028 175.401 175.328 0.075 0.000 1.198 666 H CA 1.087 57.185 56.048 0.084 0.000 1.140 666 H CB -0.920 28.886 29.762 0.073 0.000 1.317 666 H HN 0.320 nan 8.280 nan 0.000 0.375 667 R N 0.181 120.770 120.500 0.148 0.000 2.628 667 R HA 0.417 4.759 4.340 0.002 0.000 0.288 667 R C -0.823 175.541 176.300 0.107 0.000 0.980 667 R CA -0.658 55.505 56.100 0.105 0.000 0.891 667 R CB 2.171 32.505 30.300 0.056 0.000 1.188 667 R HN 0.247 nan 8.270 nan 0.000 0.450 668 c N 6.188 124.846 118.600 0.097 0.000 2.383 668 c HA 0.436 5.007 4.570 0.002 0.000 0.350 668 c C -0.179 173.966 174.090 0.093 0.000 1.173 668 c CA -0.313 56.074 56.329 0.096 0.000 1.645 668 c CB -1.529 41.024 42.510 0.072 0.000 2.221 668 c HN 0.581 nan 8.230 nan 0.000 0.528 669 L N 7.435 128.737 121.223 0.133 0.000 2.319 669 L HA 0.575 4.916 4.340 0.002 0.000 0.267 669 L C -2.151 174.810 176.870 0.151 0.000 1.011 669 L CA -2.105 52.813 54.840 0.130 0.000 0.818 669 L CB 1.658 43.797 42.059 0.134 0.000 1.316 669 L HN 0.300 nan 8.230 nan 0.000 0.432 670 P HA -0.003 nan 4.420 nan 0.000 0.272 670 P C 0.946 178.322 177.300 0.127 0.000 1.230 670 P CA -0.466 62.686 63.100 0.087 0.000 0.788 670 P CB 0.590 32.324 31.700 0.057 0.000 0.949 671 V N -0.497 119.453 119.914 0.061 0.000 2.568 671 V HA -0.257 3.865 4.120 0.002 0.000 0.253 671 V C 1.947 178.089 176.094 0.080 0.000 1.072 671 V CA 2.082 64.400 62.300 0.030 0.000 1.084 671 V CB -2.236 29.604 31.823 0.028 0.000 0.676 671 V HN 0.539 nan 8.190 nan 0.000 0.469 672 A N 0.546 123.412 122.820 0.077 0.000 2.015 672 A HA -0.095 4.226 4.320 0.002 0.000 0.219 672 A C 2.320 179.933 177.584 0.048 0.000 1.163 672 A CA 1.836 53.904 52.037 0.051 0.000 0.646 672 A CB -0.817 18.202 19.000 0.033 0.000 0.806 672 A HN 0.594 nan 8.150 nan 0.000 0.448 673 S N -0.975 114.783 115.700 0.097 0.000 2.595 673 S HA 0.031 4.502 4.470 0.002 0.000 0.235 673 S C 0.778 175.306 174.600 -0.120 0.000 0.974 673 S CA 0.681 58.885 58.200 0.007 0.000 0.942 673 S CB -0.423 62.782 63.200 0.008 0.000 0.766 673 S HN 0.570 nan 8.310 nan 0.000 0.536 674 F N 1.256 121.046 119.950 -0.266 0.000 2.717 674 F HA 0.272 4.800 4.527 0.002 0.000 0.297 674 F C 0.549 176.077 175.800 -0.452 0.000 1.113 674 F CA -0.598 57.133 58.000 -0.449 0.000 1.319 674 F CB -0.195 38.295 39.000 -0.849 0.000 1.097 674 F HN 0.016 nan 8.300 nan 0.000 0.595 675 N N 1.379 120.003 118.700 -0.127 0.000 2.686 675 N HA -0.269 4.472 4.740 0.002 0.000 0.261 675 N C -0.530 174.987 175.510 0.012 0.000 1.001 675 N CA 0.637 53.657 53.050 -0.049 0.000 0.764 675 N CB -2.017 36.449 38.487 -0.036 0.000 0.898 675 N HN 0.244 nan 8.380 nan 0.000 0.544 676 F N 0.533 120.530 119.950 0.079 0.000 2.518 676 F HA 0.032 4.561 4.527 0.003 0.000 0.359 676 F C 1.635 177.442 175.800 0.011 0.000 1.118 676 F CA -0.390 57.634 58.000 0.040 0.000 1.287 676 F CB 0.571 39.562 39.000 -0.014 0.000 1.132 676 F HN -0.016 nan 8.300 nan 0.000 0.587 677 S N 1.141 116.980 115.700 0.232 0.000 2.600 677 S HA 0.474 4.946 4.470 0.002 0.000 0.265 677 S C -0.116 174.525 174.600 0.068 0.000 1.325 677 S CA -0.788 57.480 58.200 0.112 0.000 1.002 677 S CB 1.161 64.412 63.200 0.085 0.000 0.921 677 S HN 0.635 nan 8.310 nan 0.000 0.554 678 T N -0.450 114.124 114.554 0.033 0.000 2.883 678 T HA 0.460 4.812 4.350 0.002 0.000 0.296 678 T C -0.183 174.517 174.700 0.001 0.000 1.117 678 T CA -0.722 61.380 62.100 0.004 0.000 1.006 678 T CB 0.595 69.459 68.868 -0.005 0.000 1.191 678 T HN 0.635 nan 8.240 nan 0.000 0.508 679 c N 1.034 119.630 118.600 -0.007 0.000 2.553 679 c HA 0.507 5.078 4.570 0.002 0.000 0.345 679 c C 0.806 174.892 174.090 -0.007 0.000 1.369 679 c CA -0.858 55.468 56.329 -0.005 0.000 2.447 679 c CB -0.545 41.964 42.510 -0.002 0.000 2.358 679 c HN 0.722 nan 8.230 nan 0.000 0.676 680 L N 1.773 122.993 121.223 -0.004 0.000 2.426 680 L HA 0.389 4.731 4.340 0.002 0.000 0.271 680 L C 0.407 177.272 176.870 -0.008 0.000 1.169 680 L CA 0.790 55.628 54.840 -0.003 0.000 0.836 680 L CB 0.602 42.663 42.059 0.002 0.000 1.112 680 L HN 0.681 nan 8.230 nan 0.000 0.465 681 S N 0.314 116.008 115.700 -0.010 0.000 2.572 681 S HA 0.364 4.835 4.470 0.002 0.000 0.274 681 S C -0.054 174.540 174.600 -0.011 0.000 1.150 681 S CA -0.577 57.612 58.200 -0.018 0.000 0.944 681 S CB 1.672 64.854 63.200 -0.030 0.000 1.071 681 S HN 0.533 nan 8.310 nan 0.000 0.479 682 S N 3.148 118.843 115.700 -0.009 0.000 2.575 682 S HA 0.322 4.793 4.470 0.002 0.000 0.237 682 S C -0.313 174.285 174.600 -0.004 0.000 0.975 682 S CA -0.329 57.873 58.200 0.003 0.000 0.960 682 S CB 0.096 63.310 63.200 0.022 0.000 0.822 682 S HN 0.450 nan 8.310 nan 0.000 0.472 683 K N 1.927 122.314 120.400 -0.021 0.000 2.427 683 K HA 0.279 4.600 4.320 0.002 0.000 0.252 683 K C -0.556 176.027 176.600 -0.028 0.000 0.931 683 K CA -0.434 55.837 56.287 -0.026 0.000 0.793 683 K CB 1.906 34.379 32.500 -0.046 0.000 1.211 683 K HN 0.199 nan 8.250 nan 0.000 0.426 684 E N 0.658 120.845 120.200 -0.022 0.000 2.406 684 E HA 0.113 4.465 4.350 0.002 0.000 0.258 684 E C 0.408 176.992 176.600 -0.028 0.000 1.043 684 E CA 0.706 57.094 56.400 -0.021 0.000 0.929 684 E CB 0.033 29.724 29.700 -0.015 0.000 0.969 684 E HN 0.764 nan 8.360 nan 0.000 0.462 685 G N 3.529 112.311 108.800 -0.030 0.000 2.198 685 G HA2 -0.254 3.708 3.960 0.002 0.000 0.257 685 G HA3 -0.254 3.708 3.960 0.002 0.000 0.257 685 G C 0.039 174.911 174.900 -0.047 0.000 1.042 685 G CA 0.497 45.575 45.100 -0.036 0.000 0.791 685 G HN 0.761 nan 8.290 nan 0.000 0.502 686 T N -2.304 112.219 114.554 -0.052 0.000 2.906 686 T HA 0.753 5.104 4.350 0.002 0.000 0.295 686 T C -0.117 174.543 174.700 -0.067 0.000 1.075 686 T CA -1.033 61.028 62.100 -0.065 0.000 1.005 686 T CB 2.464 71.287 68.868 -0.075 0.000 1.136 686 T HN 0.517 nan 8.240 nan 0.000 0.498 687 I N 1.485 122.011 120.570 -0.073 0.000 2.315 687 I HA 0.310 4.482 4.170 0.002 0.000 0.291 687 I C 0.219 176.303 176.117 -0.054 0.000 1.006 687 I CA -0.539 60.723 61.300 -0.063 0.000 1.265 687 I CB 0.936 38.893 38.000 -0.072 0.000 1.387 687 I HN 1.010 nan 8.210 nan 0.000 0.475 688 c N 4.927 123.500 118.600 -0.046 0.000 4.209 688 c HA -0.201 4.370 4.570 0.002 0.000 0.305 688 c C 1.462 175.495 174.090 -0.095 0.000 1.339 688 c CA 0.635 56.934 56.329 -0.050 0.000 2.062 688 c CB -3.146 39.342 42.510 -0.038 0.000 1.307 688 c HN 1.103 nan 8.230 nan 0.000 0.706 689 S N -2.802 112.844 115.700 -0.090 0.000 3.257 689 S HA -0.256 4.215 4.470 0.002 0.000 0.300 689 S C 1.585 176.065 174.600 -0.200 0.000 1.275 689 S CA 1.900 60.026 58.200 -0.123 0.000 1.023 689 S CB -1.513 61.620 63.200 -0.111 0.000 1.180 689 S HN 2.643 nan 8.310 nan 0.000 0.660 690 G N 0.777 109.470 108.800 -0.179 0.000 2.136 690 G HA2 -0.295 3.666 3.960 0.002 0.000 0.242 690 G HA3 -0.295 3.666 3.960 0.002 0.000 0.242 690 G C 0.005 174.730 174.900 -0.291 0.000 0.989 690 G CA 0.286 45.270 45.100 -0.194 0.000 0.682 690 G HN 0.627 nan 8.290 nan 0.000 0.522 691 N N 0.311 118.797 118.700 -0.358 0.000 2.377 691 N HA 0.459 5.200 4.740 0.002 0.000 0.259 691 N C 0.592 175.966 175.510 -0.228 0.000 1.332 691 N CA 0.700 53.461 53.050 -0.483 0.000 0.877 691 N CB 1.392 39.184 38.487 -1.158 0.000 1.299 691 N HN 1.007 nan 8.380 nan 0.000 0.501 692 G N -0.614 108.110 108.800 -0.126 0.000 2.506 692 G HA2 0.430 4.392 3.960 0.002 0.000 0.292 692 G HA3 0.430 4.392 3.960 0.002 0.000 0.292 692 G C -1.788 173.100 174.900 -0.020 0.000 1.425 692 G CA -0.349 44.718 45.100 -0.055 0.000 0.788 692 G HN -0.096 nan 8.290 nan 0.000 0.490 693 V N -0.234 119.669 119.914 -0.019 0.000 2.513 693 V HA 0.446 4.567 4.120 0.002 0.000 0.299 693 V C 0.166 176.269 176.094 0.015 0.000 1.035 693 V CA -0.799 61.499 62.300 -0.003 0.000 0.889 693 V CB 1.531 33.273 31.823 -0.136 0.000 0.988 693 V HN 0.954 nan 8.190 nan 0.000 0.440 694 c N 5.679 124.355 118.600 0.126 0.000 2.442 694 c HA 0.491 5.062 4.570 0.002 0.000 0.362 694 c C 1.284 175.397 174.090 0.038 0.000 1.242 694 c CA -0.225 56.157 56.329 0.089 0.000 1.741 694 c CB -0.834 41.748 42.510 0.121 0.000 2.378 694 c HN 1.089 nan 8.230 nan 0.000 0.549 695 S N 5.199 120.880 115.700 -0.030 0.000 2.624 695 S HA 0.127 4.599 4.470 0.002 0.000 0.263 695 S C 1.390 175.944 174.600 -0.077 0.000 1.287 695 S CA 0.065 58.215 58.200 -0.084 0.000 0.990 695 S CB 0.581 63.717 63.200 -0.107 0.000 0.950 695 S HN 0.885 nan 8.310 nan 0.000 0.561 696 N N 0.368 118.974 118.700 -0.157 0.000 2.453 696 N HA -0.145 4.596 4.740 0.002 0.000 0.183 696 N C 0.744 176.201 175.510 -0.088 0.000 1.041 696 N CA 0.903 53.876 53.050 -0.128 0.000 0.900 696 N CB -0.398 37.911 38.487 -0.298 0.000 0.961 696 N HN 0.820 nan 8.380 nan 0.000 0.443 697 E N 0.765 120.906 120.200 -0.100 0.000 2.502 697 E HA 0.142 4.493 4.350 0.002 0.000 0.194 697 E C 0.096 176.676 176.600 -0.033 0.000 1.062 697 E CA -0.214 56.151 56.400 -0.059 0.000 0.867 697 E CB -0.024 29.637 29.700 -0.064 0.000 0.888 697 E HN 0.265 nan 8.360 nan 0.000 0.510 698 L N 0.799 122.005 121.223 -0.029 0.000 3.634 698 L HA -0.264 4.078 4.340 0.002 0.000 0.423 698 L C -0.451 176.410 176.870 -0.015 0.000 1.253 698 L CA 0.853 55.685 54.840 -0.013 0.000 0.885 698 L CB -1.322 40.736 42.059 -0.001 0.000 1.789 698 L HN 0.102 nan 8.230 nan 0.000 0.904 699 K N -0.655 119.731 120.400 -0.024 0.000 2.375 699 K HA 0.562 4.883 4.320 0.002 0.000 0.249 699 K C -0.435 176.152 176.600 -0.021 0.000 0.942 699 K CA -0.820 55.453 56.287 -0.022 0.000 0.806 699 K CB 2.301 34.783 32.500 -0.029 0.000 1.227 699 K HN 0.030 nan 8.250 nan 0.000 0.430 700 c N 2.618 121.210 118.600 -0.012 0.000 2.464 700 c HA 0.183 4.754 4.570 0.002 0.000 0.370 700 c C 0.358 174.441 174.090 -0.012 0.000 1.267 700 c CA -0.730 55.593 56.329 -0.009 0.000 1.781 700 c CB -0.601 41.909 42.510 -0.001 0.000 2.431 700 c HN 0.406 nan 8.230 nan 0.000 0.556 701 V N 5.196 125.096 119.914 -0.023 0.000 2.320 701 V HA 0.132 4.254 4.120 0.002 0.000 0.265 701 V C 0.545 176.633 176.094 -0.010 0.000 1.048 701 V CA -0.282 62.002 62.300 -0.027 0.000 0.865 701 V CB -0.296 31.495 31.823 -0.054 0.000 1.043 701 V HN 1.052 nan 8.190 nan 0.000 0.474 702 c N 5.235 123.848 118.600 0.022 0.000 2.657 702 c HA 0.245 4.817 4.570 0.002 0.000 0.404 702 c C 1.133 175.266 174.090 0.073 0.000 1.291 702 c CA -0.877 55.490 56.329 0.064 0.000 2.218 702 c CB -0.369 42.227 42.510 0.143 0.000 2.687 702 c HN 0.801 nan 8.230 nan 0.000 0.634 703 N N 1.314 120.073 118.700 0.098 0.000 2.317 703 N HA 0.168 4.910 4.740 0.002 0.000 0.245 703 N C 0.118 175.731 175.510 0.172 0.000 1.294 703 N CA -0.312 52.806 53.050 0.113 0.000 0.924 703 N CB 0.258 38.819 38.487 0.124 0.000 1.186 703 N HN 0.670 nan 8.380 nan 0.000 0.495 704 R N 0.353 120.891 120.500 0.063 0.000 2.640 704 R HA -0.026 4.316 4.340 0.002 0.000 0.270 704 R C -0.400 175.833 176.300 -0.111 0.000 1.024 704 R CA 0.122 56.149 56.100 -0.122 0.000 1.085 704 R CB -0.140 29.932 30.300 -0.380 0.000 0.963 704 R HN 0.635 nan 8.270 nan 0.000 0.426 705 H N -1.192 117.868 119.070 -0.015 0.000 3.641 705 H HA -0.172 4.385 4.556 0.002 0.000 0.193 705 H C -1.125 173.855 175.328 -0.581 0.000 1.013 705 H CA 1.329 57.070 56.048 -0.511 0.000 1.212 705 H CB -1.861 27.494 29.762 -0.679 0.000 1.089 705 H HN 0.733 nan 8.280 nan 0.000 0.339 706 W N 1.381 122.709 121.300 0.046 0.000 2.529 706 W HA 0.622 5.284 4.660 0.003 0.000 0.321 706 W C 0.804 177.360 176.519 0.062 0.000 1.047 706 W CA -0.714 56.680 57.345 0.081 0.000 1.216 706 W CB 1.079 30.607 29.460 0.113 0.000 1.357 706 W HN 0.114 nan 8.180 nan 0.000 0.489 707 I N 1.099 121.825 120.570 0.260 0.000 3.206 707 I HA 1.050 5.222 4.170 0.002 0.000 0.313 707 I C 0.455 176.652 176.117 0.133 0.000 1.103 707 I CA -1.267 60.109 61.300 0.126 0.000 0.985 707 I CB 2.039 40.021 38.000 -0.030 0.000 1.240 707 I HN 0.669 nan 8.210 nan 0.000 0.464 708 G N 1.643 110.476 108.800 0.056 0.000 2.629 708 G HA2 -0.099 3.863 3.960 0.002 0.000 0.686 708 G HA3 -0.099 3.863 3.960 0.002 0.000 0.686 708 G C 0.152 175.077 174.900 0.043 0.000 1.232 708 G CA -0.165 44.965 45.100 0.050 0.000 0.803 708 G HN 1.428 nan 8.290 nan 0.000 0.638 709 S N -0.932 114.784 115.700 0.025 0.000 2.507 709 S HA 0.019 4.491 4.470 0.002 0.000 0.235 709 S C 1.312 175.923 174.600 0.019 0.000 0.988 709 S CA 1.878 60.088 58.200 0.016 0.000 0.944 709 S CB 0.018 63.223 63.200 0.007 0.000 0.762 709 S HN 1.204 nan 8.310 nan 0.000 0.526 710 D N -0.997 119.423 120.400 0.033 0.000 2.469 710 D HA 0.146 4.788 4.640 0.002 0.000 0.213 710 D C 0.393 176.711 176.300 0.029 0.000 1.135 710 D CA -0.170 53.845 54.000 0.024 0.000 0.834 710 D CB -1.156 39.659 40.800 0.025 0.000 1.009 710 D HN 0.338 nan 8.370 nan 0.000 0.507 711 c N 1.178 119.822 118.600 0.073 0.000 4.350 711 c HA -0.172 4.399 4.570 0.002 0.000 0.302 711 c C 1.386 175.572 174.090 0.160 0.000 1.390 711 c CA 0.670 57.076 56.329 0.127 0.000 2.016 711 c CB -3.151 39.373 42.510 0.024 0.000 1.271 711 c HN 0.645 nan 8.230 nan 0.000 0.760 712 N N -0.629 118.206 118.700 0.224 0.000 2.356 712 N HA -0.027 4.715 4.740 0.002 0.000 0.178 712 N C 0.139 175.972 175.510 0.538 0.000 1.075 712 N CA 0.541 53.750 53.050 0.264 0.000 0.889 712 N CB 0.428 39.001 38.487 0.143 0.000 0.999 712 N HN 0.653 nan 8.380 nan 0.000 0.464 713 T N 0.585 115.430 114.554 0.485 0.000 2.767 713 T HA 0.137 4.488 4.350 0.002 0.000 0.288 713 T C -0.925 173.895 174.700 0.200 0.000 0.963 713 T CA -0.282 62.023 62.100 0.341 0.000 1.019 713 T CB 1.064 70.051 68.868 0.199 0.000 0.923 713 T HN 0.045 nan 8.240 nan 0.000 0.468 714 Y N 3.521 123.637 120.300 -0.306 0.000 2.404 714 Y HA 0.487 5.038 4.550 0.002 0.000 0.344 714 Y C -0.931 174.785 175.900 -0.307 0.000 0.995 714 Y CA -1.338 56.262 58.100 -0.833 0.000 1.201 714 Y CB 0.296 38.124 38.460 -1.053 0.000 1.151 714 Y HN 0.663 nan 8.280 nan 0.000 0.517 715 F N 9.830 129.266 119.950 -0.857 0.000 2.959 715 F HA 0.424 4.952 4.527 0.002 0.000 0.379 715 F C -2.604 172.720 175.800 -0.792 0.000 1.215 715 F CA -2.210 55.442 58.000 -0.580 0.000 1.190 715 F CB 0.982 39.824 39.000 -0.263 0.000 1.574 715 F HN 0.362 nan 8.300 nan 0.000 0.575 716 P HA 0.243 nan 4.420 nan 0.000 0.277 716 P C -0.821 176.096 177.300 -0.638 0.000 1.240 716 P CA 0.058 62.570 63.100 -0.980 0.000 0.798 716 P CB 1.281 32.389 31.700 -0.987 0.000 0.979 717 H N -1.784 117.246 119.070 -0.067 0.000 3.540 717 H HA 0.304 4.862 4.556 0.002 0.000 0.259 717 H C 0.330 175.662 175.328 0.008 0.000 1.197 717 H CA -0.748 55.301 56.048 0.003 0.000 1.136 717 H CB -0.389 29.434 29.762 0.101 0.000 1.605 717 H HN 0.258 nan 8.280 nan 0.000 0.657 718 N N 0.000 118.796 118.700 0.160 0.000 1.763 718 N HA 0.000 4.741 4.740 0.002 0.000 0.220 718 N CA 0.000 53.130 53.050 0.134 0.000 0.885 718 N CB 0.000 38.518 38.487 0.051 0.000 1.341 718 N HN 0.000 nan 8.380 nan 0.000 0.667