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_A 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 0.000 175.514 175.510 0.007 0.000 1.280 233 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 233 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 234 V N 0.311 120.225 119.914 -0.000 0.000 3.263 234 V HA 0.195 4.308 4.120 -0.013 0.000 0.248 234 V C 1.144 177.307 176.094 0.115 0.000 1.145 234 V CA 1.544 63.889 62.300 0.075 0.000 1.107 234 V CB -0.482 31.345 31.823 0.007 0.000 0.797 234 V HN 0.703 nan 8.190 nan 0.000 0.467 235 E N -1.045 119.144 120.200 -0.018 0.000 2.479 235 E HA 0.017 4.360 4.350 -0.013 0.000 0.193 235 E C 1.350 177.920 176.600 -0.049 0.000 1.049 235 E CA 0.255 56.603 56.400 -0.088 0.000 0.870 235 E CB 0.128 29.582 29.700 -0.410 0.000 0.944 235 E HN 0.617 nan 8.360 nan 0.000 0.492 236 E N 1.304 121.496 120.200 -0.013 0.000 2.364 236 E HA 0.038 4.381 4.350 -0.013 0.000 0.196 236 E C 0.049 176.676 176.600 0.044 0.000 0.990 236 E CA 0.035 56.441 56.400 0.010 0.000 0.886 236 E CB 0.369 30.069 29.700 0.001 0.000 0.866 236 E HN 0.345 nan 8.360 nan 0.000 0.493 237 E N 1.520 121.768 120.200 0.081 0.000 2.390 237 E HA 0.087 4.429 4.350 -0.013 0.000 0.261 237 E C -0.396 176.220 176.600 0.026 0.000 1.076 237 E CA 0.228 56.690 56.400 0.104 0.000 0.905 237 E CB 0.739 30.583 29.700 0.240 0.000 0.984 237 E HN -0.140 nan 8.360 nan 0.000 0.427 238 T N 2.792 117.344 114.554 -0.003 0.000 2.832 238 T HA 0.176 4.518 4.350 -0.013 0.000 0.296 238 T C -0.067 174.424 174.700 -0.348 0.000 0.968 238 T CA -0.384 61.614 62.100 -0.170 0.000 1.107 238 T CB 0.537 69.290 68.868 -0.193 0.000 0.916 238 T HN 0.145 nan 8.240 nan 0.000 0.517 239 K N 2.038 122.173 120.400 -0.442 0.000 2.098 239 K HA 0.559 4.872 4.320 -0.013 0.000 0.258 239 K C -1.275 174.995 176.600 -0.550 0.000 0.973 239 K CA -0.478 55.545 56.287 -0.440 0.000 0.898 239 K CB 0.879 33.237 32.500 -0.237 0.000 1.057 239 K HN 0.508 nan 8.250 nan 0.000 0.447 240 Y N 1.532 121.803 120.300 -0.049 0.000 2.327 240 Y HA 0.408 4.950 4.550 -0.013 0.000 0.325 240 Y C -0.472 175.466 175.900 0.063 0.000 0.999 240 Y CA -0.720 57.407 58.100 0.045 0.000 1.195 240 Y CB 0.784 39.282 38.460 0.064 0.000 1.132 240 Y HN 0.312 nan 8.280 nan 0.000 0.455 241 I N 3.635 124.311 120.570 0.176 0.000 2.281 241 I HA 0.184 4.347 4.170 -0.013 0.000 0.293 241 I C -0.070 176.125 176.117 0.129 0.000 1.085 241 I CA -0.292 61.092 61.300 0.139 0.000 1.257 241 I CB 0.479 38.529 38.000 0.082 0.000 1.430 241 I HN 0.554 nan 8.210 nan 0.000 0.489 242 E N 5.942 126.227 120.200 0.141 0.000 2.220 242 E HA 0.187 4.530 4.350 -0.013 0.000 0.272 242 E C -0.732 175.924 176.600 0.093 0.000 1.099 242 E CA -0.303 56.165 56.400 0.113 0.000 0.907 242 E CB 0.871 30.637 29.700 0.110 0.000 1.022 242 E HN 0.308 nan 8.360 nan 0.000 0.428 243 L N 4.328 125.588 121.223 0.062 0.000 2.329 243 L HA 0.485 4.817 4.340 -0.013 0.000 0.279 243 L C -0.950 175.943 176.870 0.038 0.000 1.014 243 L CA -0.474 54.397 54.840 0.052 0.000 0.814 243 L CB 1.544 43.600 42.059 -0.004 0.000 1.257 243 L HN 0.555 nan 8.230 nan 0.000 0.424 244 M N 5.143 124.783 119.600 0.066 0.000 2.364 244 M HA 0.575 5.048 4.480 -0.013 0.000 0.334 244 M C -1.622 174.692 176.300 0.023 0.000 1.107 244 M CA -0.547 54.784 55.300 0.052 0.000 0.988 244 M CB 1.245 33.898 32.600 0.088 0.000 1.673 244 M HN 0.479 nan 8.290 nan 0.000 0.441 245 I N 5.122 125.654 120.570 -0.063 0.000 2.433 245 I HA 0.436 4.598 4.170 -0.013 0.000 0.292 245 I C -0.803 175.246 176.117 -0.114 0.000 1.001 245 I CA -0.749 60.418 61.300 -0.222 0.000 1.119 245 I CB 1.760 39.460 38.000 -0.500 0.000 1.289 245 I HN 0.440 nan 8.210 nan 0.000 0.438 246 V N 6.433 126.289 119.914 -0.098 0.000 2.384 246 V HA 0.361 4.473 4.120 -0.013 0.000 0.287 246 V C -0.091 175.826 176.094 -0.296 0.000 1.020 246 V CA -0.791 61.442 62.300 -0.112 0.000 0.850 246 V CB 1.576 33.458 31.823 0.098 0.000 0.987 246 V HN 0.686 nan 8.190 nan 0.000 0.436 247 N N 3.832 122.362 118.700 -0.284 0.000 2.426 247 N HA 0.379 5.112 4.740 -0.013 0.000 0.275 247 N C -0.521 174.706 175.510 -0.472 0.000 1.019 247 N CA -0.763 52.166 53.050 -0.203 0.000 0.941 247 N CB 1.202 39.698 38.487 0.014 0.000 1.123 247 N HN 0.800 nan 8.380 nan 0.000 0.486 248 D N 0.325 120.459 120.400 -0.443 0.000 2.433 248 D HA -0.028 4.605 4.640 -0.013 0.000 0.255 248 D C 0.838 177.157 176.300 0.032 0.000 1.226 248 D CA -0.126 53.642 54.000 -0.387 0.000 1.015 248 D CB 0.487 41.062 40.800 -0.375 0.000 1.091 248 D HN 0.507 nan 8.370 nan 0.000 0.527 249 H N -0.826 118.297 119.070 0.089 0.000 2.387 249 H HA -0.034 4.517 4.556 -0.007 0.000 0.299 249 H C 1.732 177.124 175.328 0.106 0.000 1.090 249 H CA 1.347 57.481 56.048 0.143 0.000 1.332 249 H CB -0.169 29.669 29.762 0.125 0.000 1.386 249 H HN 0.228 nan 8.280 nan 0.000 0.516 250 L N -0.570 120.624 121.223 -0.047 0.000 2.217 250 L HA -0.083 4.249 4.340 -0.013 0.000 0.211 250 L C 2.426 179.170 176.870 -0.210 0.000 1.107 250 L CA 1.350 56.085 54.840 -0.174 0.000 0.783 250 L CB -0.552 41.417 42.059 -0.151 0.000 0.919 250 L HN 0.373 nan 8.230 nan 0.000 0.442 251 M N -1.768 117.763 119.600 -0.116 0.000 2.254 251 M HA -0.181 4.291 4.480 -0.013 0.000 0.265 251 M C 2.001 178.346 176.300 0.076 0.000 1.066 251 M CA 1.562 56.818 55.300 -0.073 0.000 1.123 251 M CB -0.460 32.161 32.600 0.035 0.000 1.388 251 M HN 0.175 nan 8.290 nan 0.000 0.425 252 F N 0.597 120.499 119.950 -0.079 0.000 2.206 252 F HA -0.021 4.498 4.527 -0.012 0.000 0.298 252 F C 1.791 177.527 175.800 -0.107 0.000 1.090 252 F CA 1.570 59.549 58.000 -0.035 0.000 1.323 252 F CB -0.292 38.715 39.000 0.011 0.000 1.028 252 F HN 0.115 nan 8.300 nan 0.000 0.492 253 K N -0.257 119.996 120.400 -0.246 0.000 2.288 253 K HA -0.075 4.238 4.320 -0.013 0.000 0.201 253 K C 1.784 178.161 176.600 -0.371 0.000 1.048 253 K CA 0.525 56.589 56.287 -0.370 0.000 0.956 253 K CB -0.030 32.253 32.500 -0.362 0.000 0.746 253 K HN 0.029 nan 8.250 nan 0.000 0.461 254 K N 0.507 120.658 120.400 -0.415 0.000 2.504 254 K HA -0.063 4.249 4.320 -0.013 0.000 0.195 254 K C 0.161 176.276 176.600 -0.808 0.000 1.036 254 K CA 1.053 56.949 56.287 -0.652 0.000 0.984 254 K CB 0.042 31.943 32.500 -0.999 0.000 0.788 254 K HN 0.323 nan 8.250 nan 0.000 0.488 255 H N 0.107 118.978 119.070 -0.333 0.000 2.587 255 H HA 0.272 4.827 4.556 -0.003 0.000 0.245 255 H C -0.530 174.664 175.328 -0.223 0.000 1.238 255 H CA -0.512 55.401 56.048 -0.224 0.000 0.963 255 H CB 0.469 30.139 29.762 -0.153 0.000 1.904 255 H HN -0.072 nan 8.280 nan 0.000 0.584 256 R N 1.148 121.515 120.500 -0.221 0.000 3.416 256 R HA -0.169 4.163 4.340 -0.013 0.000 0.263 256 R C -0.299 175.797 176.300 -0.341 0.000 1.053 256 R CA 0.204 56.169 56.100 -0.225 0.000 0.705 256 R CB -2.116 28.113 30.300 -0.117 0.000 1.124 256 R HN 0.564 nan 8.270 nan 0.000 0.444 257 L N -1.772 119.080 121.223 -0.617 0.000 3.737 257 L HA -0.224 4.109 4.340 -0.013 0.000 0.418 257 L C 0.361 176.780 176.870 -0.751 0.000 1.216 257 L CA 1.726 55.958 54.840 -1.013 0.000 0.915 257 L CB -2.356 39.460 42.059 -0.404 0.000 1.834 257 L HN 0.486 nan 8.230 nan 0.000 0.943 258 S N -1.185 114.166 115.700 -0.581 0.000 2.456 258 S HA 0.572 5.034 4.470 -0.013 0.000 0.316 258 S C 1.136 175.823 174.600 0.145 0.000 1.089 258 S CA -0.421 57.678 58.200 -0.169 0.000 1.101 258 S CB 2.029 65.053 63.200 -0.294 0.000 0.995 258 S HN 0.079 nan 8.310 nan 0.000 0.468 259 V N 5.813 125.927 119.914 0.333 0.000 2.379 259 V HA -0.058 4.054 4.120 -0.013 0.000 0.245 259 V C 2.383 178.593 176.094 0.193 0.000 1.044 259 V CA 1.742 64.254 62.300 0.353 0.000 1.036 259 V CB -0.718 31.241 31.823 0.227 0.000 0.664 259 V HN 0.771 nan 8.190 nan 0.000 0.453 260 V N -0.333 119.656 119.914 0.125 0.000 2.407 260 V HA -0.293 3.819 4.120 -0.013 0.000 0.248 260 V C 2.305 178.512 176.094 0.189 0.000 1.055 260 V CA 2.254 64.624 62.300 0.117 0.000 1.049 260 V CB -0.597 31.272 31.823 0.077 0.000 0.662 260 V HN 0.672 nan 8.190 nan 0.000 0.455 261 H N -0.010 119.090 119.070 0.050 0.000 2.299 261 H HA -0.140 4.408 4.556 -0.014 0.000 0.302 261 H C 2.504 177.798 175.328 -0.057 0.000 1.078 261 H CA 1.816 57.879 56.048 0.025 0.000 1.323 261 H CB -0.153 29.630 29.762 0.034 0.000 1.381 261 H HN 0.664 nan 8.280 nan 0.000 0.498 262 T N -0.145 114.431 114.554 0.038 0.000 2.684 262 T HA -0.165 4.177 4.350 -0.013 0.000 0.267 262 T C 1.764 176.499 174.700 0.058 0.000 1.036 262 T CA 1.513 63.541 62.100 -0.120 0.000 1.148 262 T CB -0.274 68.654 68.868 0.099 0.000 0.863 262 T HN 0.266 nan 8.240 nan 0.000 0.436 263 N N 1.736 120.499 118.700 0.105 0.000 2.142 263 N HA -0.062 4.671 4.740 -0.013 0.000 0.186 263 N C 2.347 177.912 175.510 0.091 0.000 1.023 263 N CA 2.068 55.178 53.050 0.099 0.000 0.852 263 N CB -1.004 37.535 38.487 0.087 0.000 0.998 263 N HN 0.809 nan 8.380 nan 0.000 0.424 264 T N -1.967 112.646 114.554 0.098 0.000 2.951 264 T HA -0.120 4.223 4.350 -0.013 0.000 0.268 264 T C 1.939 176.690 174.700 0.084 0.000 1.073 264 T CA 0.580 62.728 62.100 0.081 0.000 1.134 264 T CB -0.615 68.306 68.868 0.089 0.000 0.884 264 T HN 0.227 nan 8.240 nan 0.000 0.479 265 Y N 2.337 122.613 120.300 -0.039 0.000 2.242 265 Y HA 0.243 4.786 4.550 -0.013 0.000 0.291 265 Y C 2.677 178.588 175.900 0.019 0.000 1.137 265 Y CA 0.674 58.745 58.100 -0.048 0.000 1.181 265 Y CB -0.698 37.648 38.460 -0.189 0.000 0.989 265 Y HN 0.276 nan 8.280 nan 0.000 0.527 266 A N 0.261 123.151 122.820 0.117 0.000 1.968 266 A HA -0.090 4.222 4.320 -0.013 0.000 0.217 266 A C 2.167 179.808 177.584 0.094 0.000 1.169 266 A CA 1.278 53.443 52.037 0.213 0.000 0.638 266 A CB -0.402 18.800 19.000 0.336 0.000 0.812 266 A HN 0.455 nan 8.150 nan 0.000 0.446 267 K N 0.275 120.691 120.400 0.027 0.000 2.097 267 K HA -0.076 4.237 4.320 -0.013 0.000 0.205 267 K C 2.202 178.773 176.600 -0.048 0.000 1.050 267 K CA 1.471 57.752 56.287 -0.009 0.000 0.938 267 K CB -0.181 32.316 32.500 -0.005 0.000 0.718 267 K HN 0.473 nan 8.250 nan 0.000 0.442 268 S N 1.049 116.694 115.700 -0.092 0.000 2.368 268 S HA -0.096 4.366 4.470 -0.013 0.000 0.224 268 S C 2.220 176.725 174.600 -0.158 0.000 1.029 268 S CA 1.145 59.265 58.200 -0.133 0.000 0.988 268 S CB -0.291 62.794 63.200 -0.191 0.000 0.838 268 S HN 0.027 nan 8.310 nan 0.000 0.462 269 V N 1.701 121.495 119.914 -0.201 0.000 2.343 269 V HA -0.133 3.980 4.120 -0.013 0.000 0.247 269 V C 2.352 178.409 176.094 -0.062 0.000 1.051 269 V CA 1.392 63.594 62.300 -0.164 0.000 1.036 269 V CB -0.863 30.855 31.823 -0.176 0.000 0.654 269 V HN 0.344 nan 8.190 nan 0.000 0.451 270 V N 0.630 120.535 119.914 -0.014 0.000 2.358 270 V HA -0.240 3.873 4.120 -0.013 0.000 0.246 270 V C 2.443 178.494 176.094 -0.073 0.000 1.047 270 V CA 2.190 64.464 62.300 -0.044 0.000 1.035 270 V CB -0.887 30.910 31.823 -0.043 0.000 0.658 270 V HN 0.608 nan 8.190 nan 0.000 0.452 271 N N 0.233 118.894 118.700 -0.064 0.000 2.120 271 N HA -0.163 4.569 4.740 -0.013 0.000 0.188 271 N C 1.837 177.318 175.510 -0.048 0.000 1.024 271 N CA 1.881 54.898 53.050 -0.056 0.000 0.852 271 N CB -0.127 38.329 38.487 -0.052 0.000 1.003 271 N HN 0.441 nan 8.380 nan 0.000 0.424 272 M N -0.077 119.485 119.600 -0.062 0.000 2.200 272 M HA -0.010 4.463 4.480 -0.013 0.000 0.265 272 M C 2.282 178.555 176.300 -0.046 0.000 1.066 272 M CA 1.136 56.404 55.300 -0.055 0.000 1.127 272 M CB -0.251 32.300 32.600 -0.081 0.000 1.379 272 M HN 0.113 nan 8.290 nan 0.000 0.420 273 A N 0.238 123.015 122.820 -0.071 0.000 1.969 273 A HA -0.188 4.125 4.320 -0.013 0.000 0.218 273 A C 1.891 179.422 177.584 -0.090 0.000 1.169 273 A CA 1.842 53.825 52.037 -0.089 0.000 0.635 273 A CB -0.645 18.254 19.000 -0.168 0.000 0.810 273 A HN 0.440 nan 8.150 nan 0.000 0.445 274 D N 0.284 120.637 120.400 -0.079 0.000 2.097 274 D HA -0.118 4.515 4.640 -0.013 0.000 0.197 274 D C 1.892 178.236 176.300 0.073 0.000 0.984 274 D CA 1.123 55.109 54.000 -0.023 0.000 0.826 274 D CB -0.274 40.514 40.800 -0.020 0.000 0.973 274 D HN 0.413 nan 8.370 nan 0.000 0.460 275 L N 0.343 121.597 121.223 0.052 0.000 2.127 275 L HA -0.179 4.154 4.340 -0.013 0.000 0.211 275 L C 2.658 179.589 176.870 0.101 0.000 1.089 275 L CA 0.679 55.561 54.840 0.070 0.000 0.757 275 L CB -0.256 41.829 42.059 0.044 0.000 0.899 275 L HN 0.123 nan 8.230 nan 0.000 0.434 276 I N -1.952 118.690 120.570 0.121 0.000 2.252 276 I HA -0.301 3.862 4.170 -0.013 0.000 0.245 276 I C 2.273 178.543 176.117 0.256 0.000 1.102 276 I CA 1.270 62.660 61.300 0.150 0.000 1.385 276 I CB -0.274 37.816 38.000 0.150 0.000 1.064 276 I HN 0.130 nan 8.210 nan 0.000 0.414 277 Y N 0.962 121.299 120.300 0.062 0.000 2.263 277 Y HA -0.151 4.391 4.550 -0.013 0.000 0.292 277 Y C 2.524 178.437 175.900 0.021 0.000 1.130 277 Y CA 0.942 59.068 58.100 0.044 0.000 1.179 277 Y CB -0.513 37.945 38.460 -0.003 0.000 0.998 277 Y HN 0.046 nan 8.280 nan 0.000 0.532 278 K N 0.213 120.724 120.400 0.185 0.000 2.059 278 K HA -0.283 4.030 4.320 -0.013 0.000 0.212 278 K C 1.653 178.303 176.600 0.082 0.000 1.050 278 K CA 2.335 58.688 56.287 0.111 0.000 0.927 278 K CB -0.234 32.330 32.500 0.106 0.000 0.714 278 K HN 0.325 nan 8.250 nan 0.000 0.447 279 D N -0.726 119.728 120.400 0.089 0.000 2.214 279 D HA -0.069 4.564 4.640 -0.013 0.000 0.217 279 D C 1.983 178.325 176.300 0.070 0.000 0.973 279 D CA 1.028 55.075 54.000 0.078 0.000 0.880 279 D CB 0.141 40.994 40.800 0.088 0.000 1.031 279 D HN 0.230 nan 8.370 nan 0.000 0.468 280 Q N -0.262 119.582 119.800 0.074 0.000 2.046 280 Q HA -0.020 4.312 4.340 -0.013 0.000 0.200 280 Q C 2.075 178.075 176.000 0.001 0.000 0.975 280 Q CA 0.909 56.749 55.803 0.063 0.000 0.836 280 Q CB 0.077 28.889 28.738 0.123 0.000 0.896 280 Q HN 0.369 nan 8.270 nan 0.000 0.428 281 L N -0.011 121.168 121.223 -0.074 0.000 2.607 281 L HA 0.136 4.469 4.340 -0.013 0.000 0.228 281 L C 0.519 177.419 176.870 0.050 0.000 1.123 281 L CA -0.103 54.664 54.840 -0.122 0.000 0.890 281 L CB 0.156 41.923 42.059 -0.487 0.000 1.103 281 L HN 0.186 nan 8.230 nan 0.000 0.468 282 K N 1.234 121.658 120.400 0.041 0.000 3.071 282 K HA -0.161 4.152 4.320 -0.013 0.000 0.265 282 K C -0.648 175.944 176.600 -0.012 0.000 1.060 282 K CA 0.680 56.987 56.287 0.034 0.000 0.767 282 K CB -1.024 31.515 32.500 0.066 0.000 1.241 282 K HN 0.263 nan 8.250 nan 0.000 0.486 283 T N 0.504 115.056 114.554 -0.003 0.000 2.893 283 T HA 0.509 4.851 4.350 -0.013 0.000 0.293 283 T C -1.050 173.662 174.700 0.021 0.000 1.027 283 T CA -1.070 61.017 62.100 -0.022 0.000 0.988 283 T CB 1.535 70.453 68.868 0.082 0.000 1.043 283 T HN 0.056 nan 8.240 nan 0.000 0.461 284 R N 2.043 122.496 120.500 -0.079 0.000 2.514 284 R HA 0.503 4.835 4.340 -0.013 0.000 0.301 284 R C -0.726 175.615 176.300 0.068 0.000 0.962 284 R CA -0.946 55.175 56.100 0.034 0.000 0.882 284 R CB 1.382 31.740 30.300 0.096 0.000 1.143 284 R HN 0.508 nan 8.270 nan 0.000 0.452 285 I N 3.666 124.246 120.570 0.018 0.000 2.287 285 I HA 0.208 4.370 4.170 -0.013 0.000 0.290 285 I C 0.117 176.233 176.117 -0.001 0.000 1.069 285 I CA -0.690 60.577 61.300 -0.055 0.000 1.237 285 I CB 0.802 38.669 38.000 -0.221 0.000 1.418 285 I HN 0.101 nan 8.210 nan 0.000 0.481 286 V N 7.156 127.104 119.914 0.057 0.000 2.347 286 V HA 0.252 4.365 4.120 -0.013 0.000 0.280 286 V C 0.104 176.204 176.094 0.011 0.000 1.021 286 V CA -0.805 61.521 62.300 0.042 0.000 0.847 286 V CB 2.017 33.926 31.823 0.143 0.000 0.990 286 V HN 0.468 nan 8.190 nan 0.000 0.444 287 L N 7.104 128.309 121.223 -0.029 0.000 2.369 287 L HA 0.269 4.601 4.340 -0.013 0.000 0.279 287 L C 0.933 177.798 176.870 -0.008 0.000 1.108 287 L CA 0.630 55.455 54.840 -0.026 0.000 0.852 287 L CB 1.263 43.297 42.059 -0.042 0.000 1.169 287 L HN 0.615 nan 8.230 nan 0.000 0.452 288 V N 2.369 122.292 119.914 0.014 0.000 3.379 288 V HA 0.720 4.833 4.120 -0.013 0.000 0.249 288 V C 0.651 176.762 176.094 0.028 0.000 1.184 288 V CA 0.606 62.922 62.300 0.027 0.000 1.106 288 V CB -0.394 31.456 31.823 0.046 0.000 0.826 288 V HN 0.840 nan 8.190 nan 0.000 0.465 289 A N 0.085 122.922 122.820 0.028 0.000 2.609 289 A HA 0.900 5.212 4.320 -0.013 0.000 0.291 289 A C -1.048 176.554 177.584 0.030 0.000 1.096 289 A CA -0.452 51.607 52.037 0.037 0.000 0.684 289 A CB 2.222 21.254 19.000 0.053 0.000 1.282 289 A HN 0.479 nan 8.150 nan 0.000 0.412 290 M N 1.074 120.699 119.600 0.041 0.000 2.426 290 M HA 0.470 4.942 4.480 -0.013 0.000 0.289 290 M C -1.944 174.396 176.300 0.067 0.000 1.168 290 M CA -0.091 55.230 55.300 0.035 0.000 0.933 290 M CB 2.027 34.634 32.600 0.011 0.000 1.750 290 M HN 0.963 nan 8.290 nan 0.000 0.494 291 E N 1.965 122.215 120.200 0.083 0.000 2.340 291 E HA 0.761 5.104 4.350 -0.013 0.000 0.273 291 E C -1.691 174.957 176.600 0.081 0.000 0.891 291 E CA -0.846 55.629 56.400 0.124 0.000 0.757 291 E CB 2.626 32.464 29.700 0.230 0.000 1.231 291 E HN 0.488 nan 8.360 nan 0.000 0.439 292 T N 1.916 116.525 114.554 0.092 0.000 2.841 292 T HA 0.229 4.572 4.350 -0.013 0.000 0.285 292 T C -1.258 173.507 174.700 0.110 0.000 0.991 292 T CA -0.670 61.441 62.100 0.018 0.000 0.966 292 T CB 0.370 69.224 68.868 -0.024 0.000 0.962 292 T HN 0.379 nan 8.240 nan 0.000 0.438 293 W N 3.202 124.403 121.300 -0.165 0.000 2.290 293 W HA 0.461 5.115 4.660 -0.011 0.000 0.408 293 W C 1.089 177.424 176.519 -0.308 0.000 0.966 293 W CA -1.698 55.529 57.345 -0.197 0.000 1.579 293 W CB -1.316 28.058 29.460 -0.144 0.000 1.662 293 W HN 0.913 nan 8.180 nan 0.000 0.341 294 A N 1.523 124.138 122.820 -0.341 0.000 2.014 294 A HA -0.090 4.222 4.320 -0.013 0.000 0.218 294 A C 1.941 179.445 177.584 -0.132 0.000 1.163 294 A CA 1.850 53.415 52.037 -0.787 0.000 0.652 294 A CB -0.108 18.462 19.000 -0.716 0.000 0.808 294 A HN 0.383 nan 8.150 nan 0.000 0.449 295 T N -0.356 114.098 114.554 -0.167 0.000 2.925 295 T HA 0.149 4.491 4.350 -0.013 0.000 0.245 295 T C 0.242 174.570 174.700 -0.620 0.000 1.025 295 T CA 0.917 62.877 62.100 -0.234 0.000 1.149 295 T CB -0.054 68.704 68.868 -0.183 0.000 0.866 295 T HN 0.789 nan 8.240 nan 0.000 0.437 296 D N -0.192 119.902 120.400 -0.511 0.000 2.725 296 D HA 0.146 4.778 4.640 -0.013 0.000 0.292 296 D C -1.619 174.541 176.300 -0.233 0.000 1.288 296 D CA -0.754 52.946 54.000 -0.501 0.000 0.784 296 D CB 0.018 40.608 40.800 -0.351 0.000 1.308 296 D HN 0.079 nan 8.370 nan 0.000 0.429 297 N N -0.275 118.354 118.700 -0.118 0.000 2.514 297 N HA 0.099 4.832 4.740 -0.013 0.000 0.277 297 N C 0.823 176.060 175.510 -0.455 0.000 1.126 297 N CA -0.655 52.341 53.050 -0.090 0.000 0.978 297 N CB 1.294 39.800 38.487 0.030 0.000 1.106 297 N HN 0.204 nan 8.380 nan 0.000 0.461 298 K N 1.498 121.286 120.400 -1.020 0.000 2.228 298 K HA 0.024 4.336 4.320 -0.013 0.000 0.202 298 K C 0.197 176.684 176.600 -0.188 0.000 1.051 298 K CA 1.049 56.867 56.287 -0.781 0.000 0.960 298 K CB -0.170 31.598 32.500 -1.220 0.000 0.743 298 K HN 0.543 nan 8.250 nan 0.000 0.458 299 F N -1.850 118.048 119.950 -0.087 0.000 2.643 299 F HA 0.677 5.198 4.527 -0.011 0.000 0.314 299 F C -0.944 174.927 175.800 0.119 0.000 1.096 299 F CA -2.161 55.879 58.000 0.065 0.000 0.953 299 F CB 0.708 39.802 39.000 0.158 0.000 1.345 299 F HN -0.200 nan 8.300 nan 0.000 0.468 300 A N 3.212 126.258 122.820 0.377 0.000 2.438 300 A HA 0.378 4.691 4.320 -0.013 0.000 0.280 300 A C -0.063 177.722 177.584 0.335 0.000 1.160 300 A CA -0.354 51.831 52.037 0.246 0.000 0.821 300 A CB -0.533 18.590 19.000 0.206 0.000 1.101 300 A HN 0.748 nan 8.150 nan 0.000 0.515 301 I N 3.290 123.946 120.570 0.144 0.000 2.471 301 I HA 0.190 4.353 4.170 -0.013 0.000 0.286 301 I C 0.446 176.684 176.117 0.201 0.000 1.079 301 I CA 0.656 62.062 61.300 0.175 0.000 1.398 301 I CB 0.999 39.008 38.000 0.015 0.000 1.403 301 I HN 0.582 nan 8.210 nan 0.000 0.530 302 S N 6.327 122.195 115.700 0.279 0.000 2.608 302 S HA 0.284 4.746 4.470 -0.013 0.000 0.291 302 S C 1.179 175.965 174.600 0.309 0.000 1.146 302 S CA -0.663 57.682 58.200 0.241 0.000 1.043 302 S CB 1.132 64.460 63.200 0.213 0.000 1.037 302 S HN 0.683 nan 8.310 nan 0.000 0.520 303 E N 2.786 123.126 120.200 0.233 0.000 2.204 303 E HA -0.133 4.209 4.350 -0.013 0.000 0.194 303 E C 0.267 177.078 176.600 0.352 0.000 0.989 303 E CA 0.597 57.163 56.400 0.275 0.000 0.824 303 E CB -0.666 29.124 29.700 0.150 0.000 0.756 303 E HN 0.507 nan 8.360 nan 0.000 0.477 304 N N 2.772 121.588 118.700 0.194 0.000 2.430 304 N HA 0.042 4.775 4.740 -0.013 0.000 0.265 304 N C -1.623 173.812 175.510 -0.125 0.000 1.100 304 N CA -2.021 51.056 53.050 0.046 0.000 0.961 304 N CB 1.484 39.991 38.487 0.033 0.000 1.075 304 N HN -0.165 nan 8.380 nan 0.000 0.478 305 P HA -0.127 nan 4.420 nan 0.000 0.218 305 P C 1.488 178.527 177.300 -0.435 0.000 1.149 305 P CA 1.049 63.523 63.100 -1.043 0.000 0.817 305 P CB 0.529 31.521 31.700 -1.180 0.000 0.785 306 L N -1.009 120.067 121.223 -0.245 0.000 2.109 306 L HA -0.094 4.238 4.340 -0.013 0.000 0.207 306 L C 2.669 179.513 176.870 -0.043 0.000 1.086 306 L CA 0.936 55.696 54.840 -0.133 0.000 0.760 306 L CB -0.738 41.275 42.059 -0.077 0.000 0.910 306 L HN -0.133 nan 8.230 nan 0.000 0.437 307 I N -0.181 120.384 120.570 -0.008 0.000 2.226 307 I HA -0.227 3.935 4.170 -0.013 0.000 0.245 307 I C 2.534 178.707 176.117 0.095 0.000 1.100 307 I CA 1.639 62.971 61.300 0.053 0.000 1.374 307 I CB -1.571 36.474 38.000 0.075 0.000 1.057 307 I HN 0.265 nan 8.210 nan 0.000 0.413 308 T N 1.880 116.507 114.554 0.121 0.000 2.746 308 T HA -0.157 4.186 4.350 -0.013 0.000 0.267 308 T C 1.982 176.809 174.700 0.212 0.000 1.039 308 T CA 1.153 63.403 62.100 0.249 0.000 1.142 308 T CB -0.509 68.552 68.868 0.322 0.000 0.866 308 T HN 0.199 nan 8.240 nan 0.000 0.444 309 L N 1.577 122.851 121.223 0.085 0.000 2.012 309 L HA -0.012 4.320 4.340 -0.013 0.000 0.210 309 L C 2.445 179.418 176.870 0.171 0.000 1.073 309 L CA 1.806 56.695 54.840 0.082 0.000 0.748 309 L CB -0.679 41.291 42.059 -0.150 0.000 0.891 309 L HN 0.071 nan 8.230 nan 0.000 0.431 310 R N -0.858 119.723 120.500 0.134 0.000 2.075 310 R HA -0.130 4.203 4.340 -0.013 0.000 0.232 310 R C 2.014 178.356 176.300 0.070 0.000 1.126 310 R CA 1.396 57.596 56.100 0.166 0.000 0.963 310 R CB -0.070 30.308 30.300 0.130 0.000 0.858 310 R HN 0.408 nan 8.270 nan 0.000 0.435 311 E N -0.121 120.067 120.200 -0.020 0.000 2.208 311 E HA -0.161 4.181 4.350 -0.013 0.000 0.193 311 E C 1.553 177.854 176.600 -0.498 0.000 0.988 311 E CA 0.653 56.889 56.400 -0.273 0.000 0.828 311 E CB -0.261 29.198 29.700 -0.403 0.000 0.763 311 E HN 0.301 nan 8.360 nan 0.000 0.478 312 F N 1.020 120.759 119.950 -0.351 0.000 2.206 312 F HA -0.101 4.422 4.527 -0.006 0.000 0.298 312 F C 1.939 177.832 175.800 0.156 0.000 1.090 312 F CA 0.962 58.954 58.000 -0.014 0.000 1.323 312 F CB 0.001 39.159 39.000 0.263 0.000 1.028 312 F HN -0.090 nan 8.300 nan 0.000 0.492 313 M N 0.149 119.777 119.600 0.048 0.000 2.319 313 M HA -0.102 4.371 4.480 -0.013 0.000 0.265 313 M C 1.977 178.253 176.300 -0.040 0.000 1.068 313 M CA 1.166 56.452 55.300 -0.024 0.000 1.118 313 M CB -1.127 31.554 32.600 0.135 0.000 1.395 313 M HN 0.116 nan 8.290 nan 0.000 0.435 314 K N -0.993 119.396 120.400 -0.018 0.000 2.057 314 K HA -0.185 4.127 4.320 -0.013 0.000 0.206 314 K C 2.041 178.668 176.600 0.046 0.000 1.050 314 K CA 1.286 57.569 56.287 -0.007 0.000 0.935 314 K CB -0.324 32.169 32.500 -0.011 0.000 0.715 314 K HN 0.235 nan 8.250 nan 0.000 0.439 315 Y N 2.302 122.601 120.300 -0.003 0.000 2.145 315 Y HA -0.265 4.279 4.550 -0.010 0.000 0.286 315 Y C 2.266 178.277 175.900 0.186 0.000 1.145 315 Y CA 1.984 60.222 58.100 0.229 0.000 1.148 315 Y CB -0.119 38.548 38.460 0.346 0.000 0.981 315 Y HN -0.003 nan 8.280 nan 0.000 0.507 316 R N 0.363 120.779 120.500 -0.141 0.000 2.148 316 R HA -0.077 4.256 4.340 -0.013 0.000 0.223 316 R C 2.360 178.559 176.300 -0.168 0.000 1.088 316 R CA 1.567 57.536 56.100 -0.218 0.000 0.985 316 R CB -0.622 29.515 30.300 -0.272 0.000 0.880 316 R HN 0.289 nan 8.270 nan 0.000 0.451 317 R N 0.273 120.690 120.500 -0.139 0.000 2.090 317 R HA -0.076 4.257 4.340 -0.013 0.000 0.228 317 R C 0.666 176.851 176.300 -0.192 0.000 1.110 317 R CA 1.818 57.843 56.100 -0.126 0.000 0.973 317 R CB 0.056 30.300 30.300 -0.094 0.000 0.869 317 R HN 0.331 nan 8.270 nan 0.000 0.440 318 D N -1.359 118.873 120.400 -0.280 0.000 2.355 318 D HA 0.010 4.642 4.640 -0.013 0.000 0.206 318 D C 0.893 176.697 176.300 -0.827 0.000 1.010 318 D CA 0.763 54.441 54.000 -0.537 0.000 0.875 318 D CB 0.332 40.763 40.800 -0.615 0.000 0.966 318 D HN 0.238 nan 8.370 nan 0.000 0.512 319 F N 0.061 119.806 119.950 -0.342 0.000 2.658 319 F HA 0.197 4.717 4.527 -0.011 0.000 0.293 319 F C 0.792 176.428 175.800 -0.272 0.000 0.986 319 F CA -0.428 57.354 58.000 -0.364 0.000 1.182 319 F CB 0.864 39.480 39.000 -0.640 0.000 0.965 319 F HN -0.260 nan 8.300 nan 0.000 0.659 320 I N 3.551 124.046 120.570 -0.125 0.000 2.505 320 I HA 0.037 4.199 4.170 -0.013 0.000 0.287 320 I C 0.784 176.888 176.117 -0.022 0.000 1.104 320 I CA 0.328 61.612 61.300 -0.027 0.000 1.387 320 I CB 0.224 38.221 38.000 -0.005 0.000 1.404 320 I HN 0.382 nan 8.210 nan 0.000 0.528 321 K N 5.745 126.151 120.400 0.010 0.000 2.478 321 K HA 0.247 4.560 4.320 -0.013 0.000 0.205 321 K C -0.105 176.507 176.600 0.020 0.000 1.033 321 K CA -0.419 55.870 56.287 0.003 0.000 1.091 321 K CB 0.597 33.096 32.500 -0.001 0.000 0.844 321 K HN 0.504 nan 8.250 nan 0.000 0.507 322 E N 1.709 121.930 120.200 0.035 0.000 2.242 322 E HA 0.259 4.602 4.350 -0.013 0.000 0.275 322 E C -0.621 176.003 176.600 0.041 0.000 1.002 322 E CA -0.903 55.522 56.400 0.042 0.000 0.841 322 E CB 1.140 30.873 29.700 0.055 0.000 1.109 322 E HN -0.124 nan 8.360 nan 0.000 0.394 323 K N 1.550 121.974 120.400 0.041 0.000 2.297 323 K HA 0.302 4.614 4.320 -0.013 0.000 0.286 323 K C -0.172 176.462 176.600 0.057 0.000 1.053 323 K CA -0.239 56.075 56.287 0.044 0.000 0.940 323 K CB 0.958 33.482 32.500 0.039 0.000 1.019 323 K HN 0.755 nan 8.250 nan 0.000 0.475 324 S N 0.610 116.350 115.700 0.067 0.000 2.547 324 S HA 0.306 4.768 4.470 -0.013 0.000 0.270 324 S C -0.162 174.498 174.600 0.100 0.000 1.150 324 S CA -0.826 57.425 58.200 0.084 0.000 0.850 324 S CB 1.353 64.605 63.200 0.087 0.000 1.118 324 S HN 0.363 nan 8.310 nan 0.000 0.461 325 D N 1.187 121.659 120.400 0.119 0.000 2.183 325 D HA 0.343 4.975 4.640 -0.013 0.000 0.203 325 D C 0.775 177.171 176.300 0.160 0.000 0.969 325 D CA 1.632 55.718 54.000 0.143 0.000 0.842 325 D CB 0.030 40.924 40.800 0.157 0.000 0.957 325 D HN 0.897 nan 8.370 nan 0.000 0.484 326 A N -0.139 122.782 122.820 0.168 0.000 2.520 326 A HA 0.561 4.873 4.320 -0.013 0.000 0.298 326 A C -1.303 176.418 177.584 0.227 0.000 1.051 326 A CA -0.602 51.566 52.037 0.217 0.000 0.690 326 A CB 1.850 21.037 19.000 0.311 0.000 1.281 326 A HN -0.116 nan 8.150 nan 0.000 0.402 327 V N 3.764 123.795 119.914 0.196 0.000 2.378 327 V HA 0.450 4.562 4.120 -0.013 0.000 0.288 327 V C -0.544 175.701 176.094 0.252 0.000 1.016 327 V CA -0.417 62.010 62.300 0.211 0.000 0.840 327 V CB 1.177 33.075 31.823 0.124 0.000 0.994 327 V HN 0.906 nan 8.190 nan 0.000 0.431 328 H N 3.886 123.093 119.070 0.228 0.000 2.524 328 H HA 0.514 5.061 4.556 -0.014 0.000 0.353 328 H C -0.901 174.415 175.328 -0.020 0.000 1.136 328 H CA -0.757 55.390 56.048 0.165 0.000 1.193 328 H CB 2.898 32.676 29.762 0.027 0.000 1.558 328 H HN 0.479 nan 8.280 nan 0.000 0.515 329 L N 3.277 124.374 121.223 -0.210 0.000 2.289 329 L HA 0.290 4.622 4.340 -0.013 0.000 0.285 329 L C -1.134 175.757 176.870 0.035 0.000 1.049 329 L CA 0.019 54.549 54.840 -0.517 0.000 0.804 329 L CB 0.087 41.410 42.059 -1.228 0.000 1.195 329 L HN 0.490 nan 8.230 nan 0.000 0.428 330 F N 4.243 124.074 119.950 -0.197 0.000 2.293 330 F HA 0.267 4.792 4.527 -0.003 0.000 0.370 330 F C 0.614 176.339 175.800 -0.126 0.000 1.090 330 F CA -0.769 57.183 58.000 -0.079 0.000 1.133 330 F CB 1.384 40.380 39.000 -0.007 0.000 1.360 330 F HN 0.568 nan 8.300 nan 0.000 0.489 331 S N 2.355 118.074 115.700 0.031 0.000 2.499 331 S HA 0.331 4.793 4.470 -0.013 0.000 0.279 331 S C 1.107 175.660 174.600 -0.079 0.000 1.219 331 S CA -0.264 57.879 58.200 -0.094 0.000 1.062 331 S CB 1.497 64.592 63.200 -0.175 0.000 0.978 331 S HN 0.781 nan 8.310 nan 0.000 0.489 332 G N 3.124 111.846 108.800 -0.130 0.000 2.484 332 G HA2 0.019 3.971 3.960 -0.013 0.000 0.218 332 G HA3 0.019 3.971 3.960 -0.013 0.000 0.218 332 G C 0.772 175.554 174.900 -0.197 0.000 1.130 332 G CA 0.577 45.542 45.100 -0.225 0.000 0.784 332 G HN 0.867 nan 8.290 nan 0.000 0.543 333 S N -0.993 114.588 115.700 -0.197 0.000 2.640 333 S HA 0.581 5.044 4.470 -0.013 0.000 0.262 333 S C -0.310 174.121 174.600 -0.282 0.000 1.232 333 S CA -0.462 57.613 58.200 -0.209 0.000 0.988 333 S CB 1.509 64.585 63.200 -0.206 0.000 1.034 333 S HN 0.117 nan 8.310 nan 0.000 0.569 334 Q N -0.489 119.149 119.800 -0.271 0.000 2.356 334 Q HA 0.631 4.963 4.340 -0.013 0.000 0.270 334 Q C -1.629 174.203 176.000 -0.281 0.000 1.058 334 Q CA -0.552 55.088 55.803 -0.273 0.000 0.802 334 Q CB 1.118 29.799 28.738 -0.095 0.000 1.303 334 Q HN 0.613 nan 8.270 nan 0.000 0.444 335 F N 0.838 120.800 119.950 0.020 0.000 2.378 335 F HA 0.227 4.756 4.527 0.003 0.000 0.319 335 F C 1.590 177.397 175.800 0.011 0.000 1.155 335 F CA -0.212 57.797 58.000 0.015 0.000 1.157 335 F CB 0.640 39.646 39.000 0.010 0.000 1.252 335 F HN 0.696 nan 8.300 nan 0.000 0.550 336 E N 0.311 120.654 120.200 0.239 0.000 2.008 336 E HA -0.069 4.274 4.350 -0.013 0.000 0.191 336 E C 0.638 177.292 176.600 0.089 0.000 0.986 336 E CA 1.263 57.736 56.400 0.122 0.000 0.807 336 E CB -0.245 29.512 29.700 0.095 0.000 0.766 336 E HN 0.601 nan 8.360 nan 0.000 0.450 337 S N 0.418 116.164 115.700 0.077 0.000 2.600 337 S HA 0.107 4.569 4.470 -0.013 0.000 0.265 337 S C 1.023 175.644 174.600 0.035 0.000 1.325 337 S CA -0.520 57.700 58.200 0.033 0.000 1.002 337 S CB 1.611 64.811 63.200 0.000 0.000 0.921 337 S HN -0.020 nan 8.310 nan 0.000 0.554 338 S N 0.245 115.941 115.700 -0.005 0.000 2.465 338 S HA -0.020 4.442 4.470 -0.013 0.000 0.241 338 S C 0.809 175.360 174.600 -0.081 0.000 1.000 338 S CA 0.769 58.951 58.200 -0.031 0.000 0.964 338 S CB -0.399 62.755 63.200 -0.077 0.000 0.763 338 S HN 0.525 nan 8.310 nan 0.000 0.512 339 R N 2.608 123.064 120.500 -0.074 0.000 2.457 339 R HA 0.081 4.413 4.340 -0.013 0.000 0.335 339 R C 1.123 177.430 176.300 0.011 0.000 1.003 339 R CA -0.117 55.926 56.100 -0.094 0.000 1.003 339 R CB -0.165 30.073 30.300 -0.103 0.000 0.950 339 R HN 0.293 nan 8.270 nan 0.000 0.428 340 S N 0.766 116.481 115.700 0.026 0.000 2.607 340 S HA 0.203 4.665 4.470 -0.013 0.000 0.224 340 S C 0.867 175.599 174.600 0.220 0.000 0.969 340 S CA 0.166 58.468 58.200 0.171 0.000 0.927 340 S CB 0.345 63.648 63.200 0.171 0.000 0.772 340 S HN 0.603 nan 8.310 nan 0.000 0.533 341 G N -0.543 108.293 108.800 0.061 0.000 2.523 341 G HA2 0.631 4.583 3.960 -0.013 0.000 0.291 341 G HA3 0.631 4.583 3.960 -0.013 0.000 0.291 341 G C -1.979 172.838 174.900 -0.139 0.000 1.450 341 G CA -0.317 44.787 45.100 0.007 0.000 0.790 341 G HN 0.709 nan 8.290 nan 0.000 0.496 342 A N -0.912 121.815 122.820 -0.154 0.000 2.427 342 A HA 1.048 5.360 4.320 -0.013 0.000 0.298 342 A C -0.292 177.207 177.584 -0.141 0.000 1.036 342 A CA 0.185 52.117 52.037 -0.175 0.000 0.701 342 A CB 1.505 20.347 19.000 -0.262 0.000 1.250 342 A HN 2.459 nan 8.150 nan 0.000 0.412 343 A N 1.255 124.024 122.820 -0.084 0.000 2.549 343 A HA 0.720 5.033 4.320 -0.013 0.000 0.297 343 A C -1.322 176.264 177.584 0.003 0.000 1.061 343 A CA -0.541 51.461 52.037 -0.057 0.000 0.690 343 A CB 0.670 19.763 19.000 0.155 0.000 1.287 343 A HN 0.821 nan 8.150 nan 0.000 0.402 344 Y N 1.013 121.394 120.300 0.136 0.000 2.442 344 Y HA 0.269 4.813 4.550 -0.010 0.000 0.330 344 Y C 0.473 176.416 175.900 0.071 0.000 1.129 344 Y CA 0.117 58.275 58.100 0.098 0.000 1.365 344 Y CB 0.429 38.937 38.460 0.081 0.000 1.233 344 Y HN 0.448 nan 8.280 nan 0.000 0.529 345 I N 3.203 123.874 120.570 0.167 0.000 2.587 345 I HA 0.122 4.284 4.170 -0.013 0.000 0.284 345 I C 0.979 177.137 176.117 0.068 0.000 1.134 345 I CA 0.337 61.635 61.300 -0.002 0.000 1.410 345 I CB -0.013 37.934 38.000 -0.088 0.000 1.392 345 I HN 0.853 nan 8.210 nan 0.000 0.545 346 G N 4.439 113.224 108.800 -0.025 0.000 2.298 346 G HA2 -0.199 3.754 3.960 -0.013 0.000 0.287 346 G HA3 -0.199 3.754 3.960 -0.013 0.000 0.287 346 G C 0.893 175.921 174.900 0.213 0.000 1.075 346 G CA 0.314 45.430 45.100 0.027 0.000 0.960 346 G HN 1.058 nan 8.290 nan 0.000 0.502 347 G N -0.512 108.402 108.800 0.190 0.000 2.662 347 G HA2 0.409 4.361 3.960 -0.013 0.000 0.212 347 G HA3 0.409 4.361 3.960 -0.013 0.000 0.212 347 G C 0.957 175.992 174.900 0.225 0.000 1.141 347 G CA 0.504 45.735 45.100 0.218 0.000 0.797 347 G HN 1.109 nan 8.290 nan 0.000 0.531 348 I N -0.959 119.764 120.570 0.256 0.000 3.003 348 I HA 0.175 4.337 4.170 -0.013 0.000 0.294 348 I C 1.433 177.696 176.117 0.242 0.000 1.237 348 I CA -1.042 60.412 61.300 0.257 0.000 1.417 348 I CB -0.406 37.772 38.000 0.296 0.000 1.340 348 I HN 0.161 nan 8.210 nan 0.000 0.594 349 c N 0.614 119.336 118.600 0.203 0.000 5.421 349 c HA -0.220 4.342 4.570 -0.013 0.000 0.284 349 c C 1.167 175.343 174.090 0.144 0.000 1.996 349 c CA 0.941 57.375 56.329 0.176 0.000 1.808 349 c CB -2.930 39.701 42.510 0.201 0.000 2.619 349 c HN 1.203 nan 8.230 nan 0.000 0.505 350 S N -0.361 115.423 115.700 0.140 0.000 2.586 350 S HA 0.592 5.054 4.470 -0.013 0.000 0.274 350 S C 0.570 175.217 174.600 0.077 0.000 1.281 350 S CA -0.073 58.190 58.200 0.104 0.000 1.035 350 S CB 1.069 64.324 63.200 0.091 0.000 0.962 350 S HN 0.474 nan 8.310 nan 0.000 0.512 351 L N 4.318 125.572 121.223 0.052 0.000 2.131 351 L HA 0.264 4.596 4.340 -0.013 0.000 0.206 351 L C 1.696 178.570 176.870 0.007 0.000 1.087 351 L CA 1.228 56.085 54.840 0.028 0.000 0.767 351 L CB -0.133 41.936 42.059 0.017 0.000 0.917 351 L HN 0.793 nan 8.230 nan 0.000 0.441 352 L N -1.108 120.111 121.223 -0.008 0.000 2.463 352 L HA 0.075 4.407 4.340 -0.013 0.000 0.219 352 L C 1.766 178.589 176.870 -0.078 0.000 1.088 352 L CA 0.149 54.964 54.840 -0.042 0.000 0.849 352 L CB -0.003 42.017 42.059 -0.065 0.000 1.012 352 L HN 0.079 nan 8.230 nan 0.000 0.468 353 K N -0.306 120.054 120.400 -0.066 0.000 2.380 353 K HA 0.242 4.555 4.320 -0.013 0.000 0.198 353 K C 0.979 177.686 176.600 0.177 0.000 1.070 353 K CA 0.211 56.435 56.287 -0.106 0.000 1.040 353 K CB 0.613 33.003 32.500 -0.183 0.000 0.903 353 K HN 0.060 nan 8.250 nan 0.000 0.549 354 G N 1.283 110.168 108.800 0.142 0.000 2.916 354 G HA2 0.431 4.384 3.960 -0.013 0.000 0.280 354 G HA3 0.431 4.384 3.960 -0.013 0.000 0.280 354 G C 0.083 175.073 174.900 0.149 0.000 0.758 354 G CA 0.413 45.614 45.100 0.170 0.000 1.993 354 G HN 0.230 nan 8.290 nan 0.000 0.564 355 G N -0.810 108.076 108.800 0.143 0.000 2.322 355 G HA2 0.723 4.675 3.960 -0.013 0.000 0.295 355 G HA3 0.723 4.675 3.960 -0.013 0.000 0.295 355 G C -0.520 174.216 174.900 -0.273 0.000 1.369 355 G CA 0.144 45.175 45.100 -0.115 0.000 0.821 355 G HN 1.093 nan 8.290 nan 0.000 0.536 356 G N -2.145 106.236 108.800 -0.699 0.000 2.649 356 G HA2 0.747 4.699 3.960 -0.013 0.000 0.290 356 G HA3 0.747 4.699 3.960 -0.013 0.000 0.290 356 G C -1.860 173.003 174.900 -0.062 0.000 1.426 356 G CA -0.027 44.909 45.100 -0.273 0.000 0.794 356 G HN 1.596 nan 8.290 nan 0.000 0.483 357 V N 0.637 120.574 119.914 0.038 0.000 2.656 357 V HA 0.688 4.800 4.120 -0.013 0.000 0.307 357 V C -1.290 174.940 176.094 0.227 0.000 1.051 357 V CA -1.041 61.302 62.300 0.072 0.000 0.893 357 V CB 1.878 33.729 31.823 0.047 0.000 0.999 357 V HN 0.714 nan 8.190 nan 0.000 0.426 358 N N 4.986 123.861 118.700 0.292 0.000 2.352 358 N HA 0.352 5.084 4.740 -0.013 0.000 0.291 358 N C -1.047 174.580 175.510 0.195 0.000 1.040 358 N CA -0.594 52.626 53.050 0.284 0.000 0.864 358 N CB 2.550 41.203 38.487 0.276 0.000 1.440 358 N HN 0.867 nan 8.380 nan 0.000 0.483 359 E N 1.068 121.369 120.200 0.168 0.000 2.371 359 E HA 0.210 4.552 4.350 -0.013 0.000 0.257 359 E C -0.660 175.921 176.600 -0.031 0.000 1.134 359 E CA -0.559 55.801 56.400 -0.068 0.000 0.919 359 E CB 0.914 30.517 29.700 -0.162 0.000 1.025 359 E HN 0.326 nan 8.360 nan 0.000 0.438 360 F N 0.745 120.586 119.950 -0.181 0.000 2.506 360 F HA 0.454 4.943 4.527 -0.064 0.000 0.351 360 F C 0.525 176.257 175.800 -0.113 0.000 1.136 360 F CA 1.120 59.032 58.000 -0.146 0.000 1.298 360 F CB 0.935 39.853 39.000 -0.137 0.000 1.145 360 F HN 0.648 nan 8.300 nan 0.000 0.593 361 G N 4.312 112.438 108.800 -1.125 0.000 2.570 361 G HA2 0.282 4.234 3.960 -0.013 0.000 0.310 361 G HA3 0.282 4.234 3.960 -0.013 0.000 0.310 361 G C -1.511 172.867 174.900 -0.870 0.000 1.266 361 G CA -1.070 43.512 45.100 -0.863 0.000 0.825 361 G HN 0.457 nan 8.290 nan 0.000 0.483 362 K N 0.164 120.288 120.400 -0.459 0.000 2.126 362 K HA 0.358 4.670 4.320 -0.013 0.000 0.257 362 K C 1.524 177.985 176.600 -0.231 0.000 1.007 362 K CA -0.219 55.909 56.287 -0.266 0.000 0.928 362 K CB 0.981 33.366 32.500 -0.192 0.000 1.013 362 K HN 0.448 nan 8.250 nan 0.000 0.473 363 T N 1.571 116.029 114.554 -0.160 0.000 2.665 363 T HA -0.182 4.160 4.350 -0.013 0.000 0.268 363 T C 1.025 175.590 174.700 -0.225 0.000 1.035 363 T CA 2.187 64.124 62.100 -0.271 0.000 1.151 363 T CB -0.214 68.518 68.868 -0.227 0.000 0.862 363 T HN 0.566 nan 8.240 nan 0.000 0.438 364 D N 0.463 120.762 120.400 -0.169 0.000 2.149 364 D HA 0.016 4.648 4.640 -0.013 0.000 0.201 364 D C 1.902 178.098 176.300 -0.174 0.000 0.972 364 D CA 0.360 54.270 54.000 -0.150 0.000 0.835 364 D CB -0.227 40.501 40.800 -0.120 0.000 0.966 364 D HN 0.132 nan 8.370 nan 0.000 0.476 365 L N -0.087 121.013 121.223 -0.205 0.000 2.072 365 L HA 0.048 4.380 4.340 -0.013 0.000 0.205 365 L C 1.992 178.738 176.870 -0.207 0.000 1.079 365 L CA 1.350 56.050 54.840 -0.234 0.000 0.752 365 L CB -0.180 41.710 42.059 -0.282 0.000 0.906 365 L HN 0.063 nan 8.230 nan 0.000 0.436 366 M N -1.688 117.768 119.600 -0.241 0.000 2.319 366 M HA -0.108 4.365 4.480 -0.013 0.000 0.265 366 M C 2.095 178.285 176.300 -0.183 0.000 1.068 366 M CA 1.324 56.476 55.300 -0.245 0.000 1.118 366 M CB -0.074 32.303 32.600 -0.373 0.000 1.395 366 M HN 0.389 nan 8.290 nan 0.000 0.435 367 A N -0.607 122.110 122.820 -0.171 0.000 1.972 367 A HA -0.103 4.209 4.320 -0.013 0.000 0.219 367 A C 2.018 179.552 177.584 -0.082 0.000 1.169 367 A CA 1.413 53.379 52.037 -0.119 0.000 0.635 367 A CB -0.807 18.119 19.000 -0.124 0.000 0.810 367 A HN 0.346 nan 8.150 nan 0.000 0.446 368 V N -0.588 119.273 119.914 -0.088 0.000 2.358 368 V HA -0.191 3.921 4.120 -0.013 0.000 0.246 368 V C 2.727 178.816 176.094 -0.009 0.000 1.047 368 V CA 2.396 64.661 62.300 -0.059 0.000 1.035 368 V CB -1.067 30.719 31.823 -0.063 0.000 0.658 368 V HN 0.584 nan 8.190 nan 0.000 0.452 369 T N 0.470 115.025 114.554 0.001 0.000 2.720 369 T HA -0.193 4.149 4.350 -0.013 0.000 0.268 369 T C 1.849 176.565 174.700 0.027 0.000 1.037 369 T CA 1.871 63.989 62.100 0.030 0.000 1.144 369 T CB -0.291 68.592 68.868 0.025 0.000 0.864 369 T HN 0.301 nan 8.240 nan 0.000 0.444 370 L N 1.107 122.335 121.223 0.008 0.000 2.109 370 L HA 0.241 4.573 4.340 -0.013 0.000 0.207 370 L C 2.513 179.362 176.870 -0.035 0.000 1.086 370 L CA 1.520 56.353 54.840 -0.011 0.000 0.760 370 L CB -0.821 41.234 42.059 -0.007 0.000 0.910 370 L HN 0.189 nan 8.230 nan 0.000 0.437 371 A N -0.488 122.349 122.820 0.029 0.000 1.969 371 A HA -0.209 4.104 4.320 -0.013 0.000 0.218 371 A C 2.126 179.907 177.584 0.328 0.000 1.169 371 A CA 1.550 53.730 52.037 0.238 0.000 0.635 371 A CB -0.515 18.638 19.000 0.255 0.000 0.810 371 A HN 0.749 nan 8.150 nan 0.000 0.445 372 Q N -1.685 118.198 119.800 0.138 0.000 2.354 372 Q HA 0.097 4.429 4.340 -0.013 0.000 0.203 372 Q C 1.852 177.860 176.000 0.014 0.000 0.933 372 Q CA 1.197 57.052 55.803 0.087 0.000 0.901 372 Q CB -0.211 28.511 28.738 -0.027 0.000 1.007 372 Q HN 0.408 nan 8.270 nan 0.000 0.495 373 S N 1.318 117.043 115.700 0.042 0.000 2.357 373 S HA 0.056 4.518 4.470 -0.013 0.000 0.221 373 S C 1.842 176.558 174.600 0.192 0.000 1.031 373 S CA 0.605 58.866 58.200 0.101 0.000 0.982 373 S CB -0.109 63.202 63.200 0.183 0.000 0.853 373 S HN 0.284 nan 8.310 nan 0.000 0.458 374 L N 1.012 122.298 121.223 0.106 0.000 2.201 374 L HA -0.058 4.274 4.340 -0.013 0.000 0.212 374 L C 2.622 179.604 176.870 0.188 0.000 1.105 374 L CA 0.877 55.794 54.840 0.128 0.000 0.775 374 L CB -0.511 41.532 42.059 -0.026 0.000 0.913 374 L HN 0.316 nan 8.230 nan 0.000 0.440 375 A N -1.022 121.920 122.820 0.204 0.000 1.933 375 A HA -0.248 4.064 4.320 -0.013 0.000 0.218 375 A C 2.060 179.693 177.584 0.082 0.000 1.175 375 A CA 1.408 53.476 52.037 0.052 0.000 0.628 375 A CB -0.797 18.276 19.000 0.122 0.000 0.814 375 A HN 0.453 nan 8.150 nan 0.000 0.444 376 H N -0.590 118.489 119.070 0.015 0.000 2.321 376 H HA -0.108 4.442 4.556 -0.011 0.000 0.300 376 H C 1.880 177.201 175.328 -0.011 0.000 1.087 376 H CA 1.106 57.156 56.048 0.004 0.000 1.319 376 H CB 0.100 29.886 29.762 0.040 0.000 1.379 376 H HN 0.435 nan 8.280 nan 0.000 0.501 377 N N 0.864 119.671 118.700 0.178 0.000 2.149 377 N HA -0.130 4.603 4.740 -0.013 0.000 0.188 377 N C 1.672 177.160 175.510 -0.035 0.000 1.019 377 N CA 0.854 53.984 53.050 0.133 0.000 0.857 377 N CB -0.192 38.434 38.487 0.231 0.000 0.997 377 N HN 0.272 nan 8.380 nan 0.000 0.426 378 I N -0.502 120.011 120.570 -0.094 0.000 3.251 378 I HA 0.042 4.204 4.170 -0.013 0.000 0.277 378 I C 1.500 177.225 176.117 -0.653 0.000 1.268 378 I CA 0.540 61.712 61.300 -0.215 0.000 1.449 378 I CB -0.129 37.772 38.000 -0.166 0.000 1.083 378 I HN 0.298 nan 8.210 nan 0.000 0.464 379 G N 0.209 108.630 108.800 -0.632 0.000 2.201 379 G HA2 -0.209 3.744 3.960 -0.013 0.000 0.212 379 G HA3 -0.209 3.744 3.960 -0.013 0.000 0.212 379 G C 0.488 175.264 174.900 -0.206 0.000 0.994 379 G CA -0.262 44.457 45.100 -0.635 0.000 0.644 379 G HN 0.241 nan 8.290 nan 0.000 0.508 380 I N 2.489 122.963 120.570 -0.159 0.000 2.421 380 I HA 0.310 4.473 4.170 -0.013 0.000 0.291 380 I C 1.798 177.927 176.117 0.021 0.000 1.089 380 I CA 0.147 61.398 61.300 -0.082 0.000 1.354 380 I CB 0.566 38.454 38.000 -0.186 0.000 1.413 380 I HN 0.352 nan 8.210 nan 0.000 0.513 381 I N 1.699 122.267 120.570 -0.002 0.000 4.181 381 I HA 0.265 4.427 4.170 -0.013 0.000 0.331 381 I C 0.764 176.914 176.117 0.054 0.000 1.312 381 I CA -0.171 61.116 61.300 -0.022 0.000 1.146 381 I CB 0.505 38.431 38.000 -0.123 0.000 1.074 381 I HN 0.605 nan 8.210 nan 0.000 0.402 382 S N 3.126 118.854 115.700 0.047 0.000 3.551 382 S HA -0.189 4.273 4.470 -0.013 0.000 0.547 382 S C 0.059 174.662 174.600 0.004 0.000 0.699 382 S CA 0.378 58.603 58.200 0.041 0.000 1.399 382 S CB -1.560 61.678 63.200 0.062 0.000 0.922 382 S HN 0.744 nan 8.310 nan 0.000 0.818 383 D N 3.109 123.503 120.400 -0.009 0.000 2.502 383 D HA 0.062 4.694 4.640 -0.013 0.000 0.249 383 D C 1.288 177.574 176.300 -0.023 0.000 1.188 383 D CA 0.452 54.434 54.000 -0.031 0.000 0.890 383 D CB 0.590 41.379 40.800 -0.018 0.000 1.140 383 D HN 0.678 nan 8.370 nan 0.000 0.505 384 K N 3.445 123.820 120.400 -0.043 0.000 2.103 384 K HA -0.105 4.207 4.320 -0.013 0.000 0.204 384 K C 2.036 178.630 176.600 -0.009 0.000 1.052 384 K CA 0.404 56.675 56.287 -0.027 0.000 0.945 384 K CB 0.258 32.731 32.500 -0.044 0.000 0.722 384 K HN 0.333 nan 8.250 nan 0.000 0.443 385 R N 1.840 122.333 120.500 -0.012 0.000 2.073 385 R HA -0.131 4.202 4.340 -0.013 0.000 0.234 385 R C 1.736 178.051 176.300 0.025 0.000 1.134 385 R CA 1.649 57.761 56.100 0.021 0.000 0.952 385 R CB 0.088 30.407 30.300 0.031 0.000 0.850 385 R HN 0.043 nan 8.270 nan 0.000 0.433 386 K N 0.181 120.591 120.400 0.017 0.000 2.155 386 K HA -0.068 4.244 4.320 -0.013 0.000 0.203 386 K C 2.148 178.760 176.600 0.021 0.000 1.052 386 K CA 0.922 57.222 56.287 0.022 0.000 0.948 386 K CB -0.015 32.497 32.500 0.021 0.000 0.728 386 K HN 0.216 nan 8.250 nan 0.000 0.448 387 L N 0.531 121.764 121.223 0.016 0.000 2.027 387 L HA -0.153 4.179 4.340 -0.013 0.000 0.206 387 L C 2.541 179.422 176.870 0.019 0.000 1.074 387 L CA 1.135 55.986 54.840 0.017 0.000 0.745 387 L CB -0.452 41.614 42.059 0.012 0.000 0.898 387 L HN 0.177 nan 8.230 nan 0.000 0.433 388 A N -1.225 121.607 122.820 0.020 0.000 1.969 388 A HA -0.213 4.100 4.320 -0.013 0.000 0.218 388 A C 2.497 180.096 177.584 0.025 0.000 1.169 388 A CA 1.911 53.962 52.037 0.023 0.000 0.635 388 A CB -0.553 18.463 19.000 0.028 0.000 0.810 388 A HN 0.413 nan 8.150 nan 0.000 0.445 389 S N -1.623 114.093 115.700 0.026 0.000 2.436 389 S HA 0.275 4.738 4.470 -0.013 0.000 0.228 389 S C 1.442 176.056 174.600 0.023 0.000 1.014 389 S CA 1.584 59.800 58.200 0.026 0.000 0.950 389 S CB -0.288 62.929 63.200 0.028 0.000 0.784 389 S HN 1.879 nan 8.310 nan 0.000 0.504 390 G N 0.756 109.570 108.800 0.023 0.000 2.144 390 G HA2 -0.238 3.715 3.960 -0.013 0.000 0.218 390 G HA3 -0.238 3.715 3.960 -0.013 0.000 0.218 390 G C 0.456 175.370 174.900 0.024 0.000 0.988 390 G CA 0.617 45.730 45.100 0.023 0.000 0.659 390 G HN 0.567 nan 8.290 nan 0.000 0.522 391 E N -0.746 119.469 120.200 0.024 0.000 2.028 391 E HA -0.019 4.323 4.350 -0.013 0.000 0.191 391 E C 0.773 177.390 176.600 0.027 0.000 0.988 391 E CA 1.267 57.683 56.400 0.026 0.000 0.799 391 E CB -0.025 29.691 29.700 0.027 0.000 0.755 391 E HN 0.519 nan 8.360 nan 0.000 0.447 392 c N 2.592 121.208 118.600 0.027 0.000 2.265 392 c HA 0.463 5.026 4.570 -0.013 0.000 0.332 392 c C -0.346 173.762 174.090 0.030 0.000 1.248 392 c CA -0.863 55.484 56.329 0.030 0.000 1.727 392 c CB -0.147 42.382 42.510 0.030 0.000 2.348 392 c HN 0.185 nan 8.230 nan 0.000 0.519 393 K N 1.496 121.915 120.400 0.032 0.000 2.375 393 K HA 0.305 4.618 4.320 -0.013 0.000 0.249 393 K C -0.686 175.936 176.600 0.036 0.000 0.942 393 K CA -0.433 55.874 56.287 0.032 0.000 0.806 393 K CB 1.955 34.472 32.500 0.030 0.000 1.227 393 K HN 0.688 nan 8.250 nan 0.000 0.430 394 c N 3.663 122.285 118.600 0.037 0.000 2.667 394 c HA 0.066 4.628 4.570 -0.013 0.000 0.385 394 c C 1.520 175.632 174.090 0.037 0.000 1.299 394 c CA 0.126 56.477 56.329 0.037 0.000 1.554 394 c CB -1.560 40.971 42.510 0.036 0.000 2.275 394 c HN 0.759 nan 8.230 nan 0.000 0.588 395 E N 1.819 122.043 120.200 0.041 0.000 2.028 395 E HA -0.091 4.252 4.350 -0.013 0.000 0.191 395 E C -0.003 176.624 176.600 0.044 0.000 0.988 395 E CA 0.999 57.423 56.400 0.040 0.000 0.799 395 E CB 0.094 29.820 29.700 0.042 0.000 0.755 395 E HN 0.724 nan 8.360 nan 0.000 0.447 396 D N 1.156 121.592 120.400 0.060 0.000 2.456 396 D HA 0.078 4.711 4.640 -0.013 0.000 0.219 396 D C -0.722 175.631 176.300 0.088 0.000 1.126 396 D CA 0.127 54.179 54.000 0.087 0.000 0.890 396 D CB 1.204 42.085 40.800 0.136 0.000 1.025 396 D HN -0.146 nan 8.370 nan 0.000 0.511 397 T N 1.782 116.370 114.554 0.056 0.000 3.792 397 T HA -0.058 4.284 4.350 -0.013 0.000 0.233 397 T C 0.357 175.084 174.700 0.045 0.000 0.860 397 T CA -0.551 61.557 62.100 0.013 0.000 0.915 397 T CB -0.598 68.261 68.868 -0.016 0.000 1.216 397 T HN 0.373 nan 8.240 nan 0.000 0.664 398 W N 2.747 123.976 121.300 -0.118 0.000 1.828 398 W HA 0.400 5.054 4.660 -0.011 0.000 0.470 398 W C 0.555 176.968 176.519 -0.176 0.000 0.786 398 W CA -1.299 55.971 57.345 -0.124 0.000 1.816 398 W CB -1.411 27.999 29.460 -0.083 0.000 1.798 398 W HN 0.411 nan 8.180 nan 0.000 0.252 399 S N 3.107 118.757 115.700 -0.083 0.000 3.682 399 S HA -0.059 4.404 4.470 -0.013 0.000 0.354 399 S C 0.714 174.993 174.600 -0.535 0.000 1.034 399 S CA 1.836 59.756 58.200 -0.467 0.000 1.084 399 S CB -1.664 61.370 63.200 -0.277 0.000 0.903 399 S HN 2.121 nan 8.310 nan 0.000 0.470 400 G N -0.605 107.977 108.800 -0.363 0.000 2.855 400 G HA2 -0.225 3.728 3.960 -0.013 0.000 0.352 400 G HA3 -0.225 3.728 3.960 -0.013 0.000 0.352 400 G C 0.086 174.954 174.900 -0.053 0.000 1.415 400 G CA -0.330 44.725 45.100 -0.075 0.000 0.871 400 G HN 1.423 nan 8.290 nan 0.000 0.543 401 c N -0.191 118.409 118.600 -0.001 0.000 2.366 401 c HA 0.590 5.152 4.570 -0.013 0.000 0.345 401 c C 2.384 176.412 174.090 -0.104 0.000 1.209 401 c CA -0.017 56.265 56.329 -0.078 0.000 2.050 401 c CB 0.556 43.049 42.510 -0.028 0.000 2.359 401 c HN 0.632 nan 8.230 nan 0.000 0.527 402 I N 1.871 122.279 120.570 -0.270 0.000 2.179 402 I HA -0.184 3.978 4.170 -0.013 0.000 0.242 402 I C 1.862 177.897 176.117 -0.137 0.000 1.088 402 I CA 1.592 62.713 61.300 -0.297 0.000 1.357 402 I CB -0.211 37.371 38.000 -0.695 0.000 1.051 402 I HN 0.604 nan 8.210 nan 0.000 0.409 403 M N 0.770 120.338 119.600 -0.054 0.000 2.691 403 M HA 0.135 4.607 4.480 -0.013 0.000 0.227 403 M C 1.029 177.328 176.300 -0.001 0.000 1.120 403 M CA 0.225 55.544 55.300 0.032 0.000 1.034 403 M CB -1.281 31.405 32.600 0.143 0.000 1.675 403 M HN 0.163 nan 8.290 nan 0.000 0.514 404 G N 1.128 109.915 108.800 -0.022 0.000 4.477 404 G HA2 0.317 4.269 3.960 -0.013 0.000 0.319 404 G HA3 0.317 4.269 3.960 -0.013 0.000 0.319 404 G C 0.221 175.086 174.900 -0.058 0.000 1.391 404 G CA -0.522 44.569 45.100 -0.016 0.000 1.261 404 G HN 0.513 nan 8.290 nan 0.000 0.556 405 D N -0.375 119.946 120.400 -0.132 0.000 2.392 405 D HA -0.139 4.494 4.640 -0.013 0.000 0.228 405 D C 1.820 177.968 176.300 -0.252 0.000 1.003 405 D CA 0.880 54.713 54.000 -0.278 0.000 0.917 405 D CB 0.173 40.759 40.800 -0.357 0.000 0.890 405 D HN 0.191 nan 8.370 nan 0.000 0.532 406 T N -1.361 113.112 114.554 -0.135 0.000 2.778 406 T HA -0.037 4.305 4.350 -0.013 0.000 0.269 406 T C 0.945 175.575 174.700 -0.116 0.000 1.050 406 T CA 1.303 63.345 62.100 -0.096 0.000 1.137 406 T CB -0.496 68.351 68.868 -0.034 0.000 0.860 406 T HN 0.352 nan 8.240 nan 0.000 0.468 407 G N -0.845 107.865 108.800 -0.151 0.000 2.513 407 G HA2 0.572 4.525 3.960 -0.013 0.000 0.317 407 G HA3 0.572 4.525 3.960 -0.013 0.000 0.317 407 G C -1.896 172.603 174.900 -0.668 0.000 1.277 407 G CA -0.623 44.270 45.100 -0.345 0.000 0.955 407 G HN 0.435 nan 8.290 nan 0.000 0.484 408 Y N 2.901 122.649 120.300 -0.921 0.000 2.326 408 Y HA 0.461 5.003 4.550 -0.014 0.000 0.331 408 Y C 0.078 175.550 175.900 -0.713 0.000 0.962 408 Y CA -0.851 56.819 58.100 -0.716 0.000 1.167 408 Y CB 1.247 39.508 38.460 -0.332 0.000 1.148 408 Y HN 0.735 nan 8.280 nan 0.000 0.463 409 Y N 2.526 122.796 120.300 -0.051 0.000 2.892 409 Y HA 0.402 4.946 4.550 -0.011 0.000 0.121 409 Y C -1.152 174.618 175.900 -0.217 0.000 0.920 409 Y CA -0.877 57.141 58.100 -0.136 0.000 1.885 409 Y CB 0.803 39.229 38.460 -0.056 0.000 1.241 409 Y HN 0.228 nan 8.280 nan 0.000 0.234 410 L N 2.269 123.615 121.223 0.206 0.000 2.392 410 L HA 0.578 4.910 4.340 -0.013 0.000 0.262 410 L C -3.359 173.444 176.870 -0.112 0.000 1.498 410 L CA -1.626 53.193 54.840 -0.035 0.000 0.820 410 L CB 1.003 43.005 42.059 -0.094 0.000 0.990 410 L HN -0.081 nan 8.230 nan 0.000 0.520 411 P HA 0.224 nan 4.420 nan 0.000 0.267 411 P C -0.132 176.941 177.300 -0.379 0.000 1.205 411 P CA 0.143 63.138 63.100 -0.175 0.000 0.765 411 P CB 0.985 32.654 31.700 -0.050 0.000 0.828 412 K N 1.777 121.817 120.400 -0.601 0.000 2.440 412 K HA 0.229 4.541 4.320 -0.013 0.000 0.207 412 K C 0.003 176.260 176.600 -0.572 0.000 1.112 412 K CA 0.459 56.313 56.287 -0.722 0.000 1.036 412 K CB 0.536 32.199 32.500 -1.395 0.000 0.935 412 K HN 0.228 nan 8.250 nan 0.000 0.564 413 K N -0.477 119.637 120.400 -0.476 0.000 2.435 413 K HA 0.376 4.688 4.320 -0.013 0.000 0.251 413 K C -1.172 175.210 176.600 -0.362 0.000 0.954 413 K CA -0.886 55.217 56.287 -0.306 0.000 0.820 413 K CB 1.577 34.019 32.500 -0.097 0.000 1.292 413 K HN -0.221 nan 8.250 nan 0.000 0.436 414 F N 0.847 120.747 119.950 -0.085 0.000 2.397 414 F HA 0.210 4.730 4.527 -0.011 0.000 0.331 414 F C 1.256 177.028 175.800 -0.046 0.000 1.090 414 F CA -0.465 57.484 58.000 -0.084 0.000 1.065 414 F CB 1.414 40.332 39.000 -0.136 0.000 1.184 414 F HN 0.486 nan 8.300 nan 0.000 0.499 415 T N -0.703 113.952 114.554 0.168 0.000 2.813 415 T HA 0.040 4.382 4.350 -0.013 0.000 0.297 415 T C 0.929 175.680 174.700 0.085 0.000 1.036 415 T CA -0.666 61.493 62.100 0.099 0.000 1.044 415 T CB 0.974 69.887 68.868 0.075 0.000 0.993 415 T HN 0.556 nan 8.240 nan 0.000 0.535 416 Q N 0.093 119.931 119.800 0.062 0.000 2.226 416 Q HA -0.078 4.255 4.340 -0.013 0.000 0.204 416 Q C 2.367 178.388 176.000 0.035 0.000 0.975 416 Q CA 1.188 57.020 55.803 0.048 0.000 0.866 416 Q CB -0.901 27.868 28.738 0.051 0.000 0.915 416 Q HN 0.904 nan 8.270 nan 0.000 0.440 417 c N 0.745 119.368 118.600 0.039 0.000 2.440 417 c HA -0.065 4.497 4.570 -0.013 0.000 0.278 417 c C 2.352 176.451 174.090 0.015 0.000 1.295 417 c CA 0.396 56.744 56.329 0.032 0.000 1.738 417 c CB -1.030 41.501 42.510 0.036 0.000 1.987 417 c HN 0.511 nan 8.230 nan 0.000 0.492 418 N N 1.481 120.191 118.700 0.016 0.000 2.120 418 N HA -0.066 4.667 4.740 -0.013 0.000 0.188 418 N C 1.564 176.993 175.510 -0.135 0.000 1.024 418 N CA 1.237 54.266 53.050 -0.035 0.000 0.852 418 N CB -0.356 38.156 38.487 0.042 0.000 1.003 418 N HN 0.360 nan 8.380 nan 0.000 0.424 419 I N 1.469 121.959 120.570 -0.134 0.000 2.315 419 I HA -0.136 4.026 4.170 -0.013 0.000 0.248 419 I C 1.943 177.877 176.117 -0.306 0.000 1.117 419 I CA 1.063 62.216 61.300 -0.245 0.000 1.404 419 I CB -1.053 36.846 38.000 -0.169 0.000 1.071 419 I HN 0.129 nan 8.210 nan 0.000 0.419 420 E N 1.179 121.325 120.200 -0.091 0.000 2.072 420 E HA -0.192 4.150 4.350 -0.013 0.000 0.191 420 E C 2.058 178.690 176.600 0.053 0.000 0.985 420 E CA 0.971 57.388 56.400 0.028 0.000 0.801 420 E CB -0.171 29.569 29.700 0.066 0.000 0.750 420 E HN 0.581 nan 8.360 nan 0.000 0.452 421 E N -0.116 120.105 120.200 0.034 0.000 2.160 421 E HA -0.204 4.138 4.350 -0.013 0.000 0.195 421 E C 1.931 178.610 176.600 0.132 0.000 0.991 421 E CA 0.893 57.336 56.400 0.072 0.000 0.810 421 E CB -0.210 29.510 29.700 0.033 0.000 0.742 421 E HN 0.223 nan 8.360 nan 0.000 0.466 422 Y N 0.990 121.230 120.300 -0.101 0.000 2.220 422 Y HA -0.167 4.376 4.550 -0.011 0.000 0.291 422 Y C 2.119 178.079 175.900 0.100 0.000 1.129 422 Y CA 1.463 59.517 58.100 -0.076 0.000 1.161 422 Y CB -0.227 38.071 38.460 -0.270 0.000 0.997 422 Y HN 0.079 nan 8.280 nan 0.000 0.522 423 H N -0.010 119.039 119.070 -0.035 0.000 2.321 423 H HA -0.124 4.425 4.556 -0.012 0.000 0.300 423 H C 1.739 177.051 175.328 -0.026 0.000 1.087 423 H CA 1.680 57.668 56.048 -0.100 0.000 1.319 423 H CB -0.534 29.209 29.762 -0.033 0.000 1.379 423 H HN 0.366 nan 8.280 nan 0.000 0.501 424 D N 0.015 120.522 120.400 0.177 0.000 2.178 424 D HA -0.137 4.495 4.640 -0.013 0.000 0.201 424 D C 2.072 178.464 176.300 0.154 0.000 0.980 424 D CA 0.510 54.592 54.000 0.138 0.000 0.842 424 D CB -0.584 40.300 40.800 0.141 0.000 0.948 424 D HN 0.248 nan 8.370 nan 0.000 0.472 425 F N 0.999 120.967 119.950 0.031 0.000 2.163 425 F HA -0.034 4.486 4.527 -0.011 0.000 0.297 425 F C 2.005 177.808 175.800 0.005 0.000 1.094 425 F CA 0.950 58.971 58.000 0.035 0.000 1.290 425 F CB -0.184 38.870 39.000 0.091 0.000 1.017 425 F HN -0.128 nan 8.300 nan 0.000 0.483 426 L N 0.068 121.299 121.223 0.013 0.000 2.109 426 L HA -0.195 4.137 4.340 -0.013 0.000 0.207 426 L C 2.079 178.894 176.870 -0.092 0.000 1.086 426 L CA 1.046 55.843 54.840 -0.072 0.000 0.760 426 L CB -0.825 41.208 42.059 -0.044 0.000 0.910 426 L HN 0.123 nan 8.230 nan 0.000 0.437 427 N N -0.767 117.900 118.700 -0.056 0.000 2.396 427 N HA -0.139 4.594 4.740 -0.013 0.000 0.180 427 N C 1.976 177.433 175.510 -0.088 0.000 1.028 427 N CA 1.161 54.173 53.050 -0.062 0.000 0.893 427 N CB 0.044 38.514 38.487 -0.030 0.000 0.967 427 N HN 0.162 nan 8.380 nan 0.000 0.440 428 S N -0.576 115.057 115.700 -0.113 0.000 2.489 428 S HA 0.121 4.583 4.470 -0.013 0.000 0.228 428 S C 1.292 175.763 174.600 -0.215 0.000 0.995 428 S CA 1.023 59.139 58.200 -0.139 0.000 0.934 428 S CB -0.063 63.067 63.200 -0.117 0.000 0.771 428 S HN 0.541 nan 8.310 nan 0.000 0.522 429 G N -0.434 108.207 108.800 -0.266 0.000 2.168 429 G HA2 -0.079 3.874 3.960 -0.013 0.000 0.197 429 G HA3 -0.079 3.874 3.960 -0.013 0.000 0.197 429 G C 0.256 174.930 174.900 -0.377 0.000 0.997 429 G CA -0.194 44.734 45.100 -0.287 0.000 0.658 429 G HN 0.882 nan 8.290 nan 0.000 0.513 430 G N -0.845 107.581 108.800 -0.622 0.000 2.420 430 G HA2 0.622 4.574 3.960 -0.013 0.000 0.284 430 G HA3 0.622 4.574 3.960 -0.013 0.000 0.284 430 G C 1.163 175.808 174.900 -0.426 0.000 1.177 430 G CA 0.759 45.318 45.100 -0.902 0.000 0.841 430 G HN 1.851 nan 8.290 nan 0.000 0.527 431 G N -0.535 108.273 108.800 0.013 0.000 2.248 431 G HA2 0.133 4.085 3.960 -0.013 0.000 0.263 431 G HA3 0.133 4.085 3.960 -0.013 0.000 0.263 431 G C 1.045 176.169 174.900 0.373 0.000 1.082 431 G CA 0.647 45.937 45.100 0.316 0.000 0.863 431 G HN 1.619 nan 8.290 nan 0.000 0.495 432 A N -0.678 122.312 122.820 0.282 0.000 1.968 432 A HA 0.113 4.425 4.320 -0.013 0.000 0.217 432 A C 2.670 180.465 177.584 0.352 0.000 1.169 432 A CA 2.384 54.599 52.037 0.297 0.000 0.638 432 A CB -0.751 18.410 19.000 0.267 0.000 0.812 432 A HN 1.937 nan 8.150 nan 0.000 0.446 433 c N -2.317 116.454 118.600 0.286 0.000 2.539 433 c HA 0.358 4.920 4.570 -0.013 0.000 0.271 433 c C 1.450 175.689 174.090 0.250 0.000 1.412 433 c CA -0.055 56.413 56.329 0.232 0.000 1.729 433 c CB -1.591 41.028 42.510 0.182 0.000 1.739 433 c HN 0.259 nan 8.230 nan 0.000 0.570 434 L N -0.329 121.069 121.223 0.291 0.000 2.653 434 L HA 0.399 4.731 4.340 -0.013 0.000 0.232 434 L C 0.908 177.745 176.870 -0.056 0.000 1.169 434 L CA 0.658 55.574 54.840 0.126 0.000 0.951 434 L CB -0.966 41.124 42.059 0.052 0.000 1.181 434 L HN 0.301 nan 8.230 nan 0.000 0.460 435 F N -1.080 118.979 119.950 0.182 0.000 2.706 435 F HA 0.241 4.761 4.527 -0.012 0.000 0.313 435 F C 1.056 176.927 175.800 0.117 0.000 1.096 435 F CA -0.646 57.458 58.000 0.173 0.000 1.219 435 F CB 0.200 39.260 39.000 0.100 0.000 1.051 435 F HN 0.161 nan 8.300 nan 0.000 0.568 436 N N 0.957 119.772 118.700 0.192 0.000 2.443 436 N HA 0.217 4.949 4.740 -0.013 0.000 0.295 436 N C -0.830 174.587 175.510 -0.154 0.000 1.076 436 N CA -0.530 52.541 53.050 0.034 0.000 0.919 436 N CB 1.515 40.028 38.487 0.044 0.000 1.176 436 N HN 0.081 nan 8.380 nan 0.000 0.487 437 K N 1.837 122.038 120.400 -0.331 0.000 2.227 437 K HA 0.345 4.658 4.320 -0.013 0.000 0.280 437 K C -2.200 174.269 176.600 -0.218 0.000 1.041 437 K CA -1.376 54.564 56.287 -0.580 0.000 0.905 437 K CB 1.018 33.108 32.500 -0.684 0.000 1.068 437 K HN 0.463 nan 8.250 nan 0.000 0.470 438 P HA 0.032 nan 4.420 nan 0.000 0.272 438 P C 0.053 177.420 177.300 0.112 0.000 1.240 438 P CA -0.243 62.894 63.100 0.063 0.000 0.791 438 P CB 1.006 32.792 31.700 0.143 0.000 0.978 439 S N -0.262 115.494 115.700 0.092 0.000 3.142 439 S HA 0.165 4.627 4.470 -0.013 0.000 0.223 439 S C 0.334 174.989 174.600 0.093 0.000 0.939 439 S CA -0.159 58.099 58.200 0.097 0.000 0.826 439 S CB -0.366 62.865 63.200 0.051 0.000 0.823 439 S HN 0.228 nan 8.310 nan 0.000 0.612 440 K N 2.952 123.387 120.400 0.057 0.000 2.150 440 K HA 0.377 4.689 4.320 -0.013 0.000 0.261 440 K C -0.772 175.840 176.600 0.021 0.000 1.127 440 K CA -0.166 56.144 56.287 0.037 0.000 0.989 440 K CB -0.108 32.410 32.500 0.030 0.000 1.475 440 K HN 0.431 nan 8.250 nan 0.000 0.391 441 L N 2.704 123.924 121.223 -0.004 0.000 2.456 441 L HA 0.058 4.390 4.340 -0.013 0.000 0.272 441 L C 1.304 178.157 176.870 -0.027 0.000 1.189 441 L CA -0.415 54.398 54.840 -0.045 0.000 0.846 441 L CB 0.142 42.114 42.059 -0.145 0.000 1.111 441 L HN 0.481 nan 8.230 nan 0.000 0.475 442 L N 1.271 122.481 121.223 -0.020 0.000 2.879 442 L HA -0.058 4.275 4.340 -0.013 0.000 0.254 442 L C -0.108 176.757 176.870 -0.008 0.000 1.157 442 L CA 0.733 55.570 54.840 -0.006 0.000 0.886 442 L CB -1.029 41.030 42.059 0.000 0.000 1.076 442 L HN 0.664 nan 8.230 nan 0.000 0.446 443 D N -0.902 119.486 120.400 -0.021 0.000 2.481 443 D HA 0.350 4.982 4.640 -0.013 0.000 0.244 443 D C -2.261 174.032 176.300 -0.012 0.000 1.057 443 D CA -1.510 52.480 54.000 -0.018 0.000 0.848 443 D CB 1.738 42.518 40.800 -0.034 0.000 1.388 443 D HN -0.282 nan 8.370 nan 0.000 0.475 444 P HA 0.057 nan 4.420 nan 0.000 0.263 444 P C -2.341 174.963 177.300 0.006 0.000 1.175 444 P CA -0.346 62.758 63.100 0.007 0.000 0.761 444 P CB -0.160 31.546 31.700 0.011 0.000 0.794 445 P HA -0.006 nan 4.420 nan 0.000 0.264 445 P C -0.370 176.944 177.300 0.023 0.000 1.179 445 P CA 0.787 63.900 63.100 0.022 0.000 0.763 445 P CB 0.422 32.140 31.700 0.029 0.000 0.806 446 E N 2.759 122.977 120.200 0.031 0.000 2.302 446 E HA 0.145 4.487 4.350 -0.013 0.000 0.263 446 E C -1.331 175.300 176.600 0.052 0.000 0.897 446 E CA -0.671 55.750 56.400 0.034 0.000 0.809 446 E CB 1.211 30.926 29.700 0.024 0.000 1.270 446 E HN 0.413 nan 8.360 nan 0.000 0.410 447 c N 3.525 122.155 118.600 0.048 0.000 2.624 447 c HA 0.595 5.158 4.570 -0.013 0.000 0.397 447 c C 1.337 175.463 174.090 0.060 0.000 1.331 447 c CA 1.518 57.880 56.329 0.055 0.000 1.716 447 c CB -1.818 40.718 42.510 0.043 0.000 2.452 447 c HN 0.906 nan 8.230 nan 0.000 0.586 448 G N 5.612 114.459 108.800 0.078 0.000 2.151 448 G HA2 -0.209 3.744 3.960 -0.013 0.000 0.140 448 G HA3 -0.209 3.744 3.960 -0.013 0.000 0.140 448 G C 0.263 175.228 174.900 0.108 0.000 1.020 448 G CA 0.292 45.440 45.100 0.080 0.000 0.688 448 G HN 0.895 nan 8.290 nan 0.000 0.500 449 N N 0.294 119.087 118.700 0.154 0.000 2.325 449 N HA 0.389 5.121 4.740 -0.013 0.000 0.182 449 N C 1.683 177.425 175.510 0.387 0.000 1.088 449 N CA 0.950 54.137 53.050 0.229 0.000 0.879 449 N CB 0.111 38.711 38.487 0.188 0.000 0.983 449 N HN 1.553 nan 8.380 nan 0.000 0.471 450 G N -0.885 108.075 108.800 0.267 0.000 2.157 450 G HA2 -0.196 3.756 3.960 -0.013 0.000 0.239 450 G HA3 -0.196 3.756 3.960 -0.013 0.000 0.239 450 G C -0.707 174.141 174.900 -0.087 0.000 0.982 450 G CA -0.100 45.061 45.100 0.102 0.000 0.650 450 G HN 0.257 nan 8.290 nan 0.000 0.527 451 F N 0.495 120.474 119.950 0.049 0.000 2.477 451 F HA 0.606 5.126 4.527 -0.012 0.000 0.335 451 F C 0.688 176.499 175.800 0.019 0.000 1.130 451 F CA -1.480 56.538 58.000 0.029 0.000 0.948 451 F CB 1.410 40.430 39.000 0.033 0.000 1.154 451 F HN -0.041 nan 8.300 nan 0.000 0.439 452 I N 3.913 124.558 120.570 0.126 0.000 2.389 452 I HA 0.114 4.277 4.170 -0.013 0.000 0.295 452 I C 0.282 176.457 176.117 0.097 0.000 1.117 452 I CA 0.266 61.619 61.300 0.088 0.000 1.317 452 I CB -0.032 37.994 38.000 0.043 0.000 1.431 452 I HN 0.665 nan 8.210 nan 0.000 0.521 453 E N 3.371 123.628 120.200 0.095 0.000 2.961 453 E HA 0.312 4.655 4.350 -0.013 0.000 0.254 453 E C 0.082 176.712 176.600 0.051 0.000 1.192 453 E CA -0.767 55.676 56.400 0.073 0.000 1.069 453 E CB 0.643 30.383 29.700 0.067 0.000 1.338 453 E HN 0.531 nan 8.360 nan 0.000 0.596 454 T N -1.081 113.498 114.554 0.041 0.000 2.834 454 T HA 0.421 4.763 4.350 -0.013 0.000 0.298 454 T C 0.953 175.671 174.700 0.031 0.000 0.966 454 T CA -0.017 62.102 62.100 0.033 0.000 1.141 454 T CB 0.767 69.651 68.868 0.027 0.000 0.905 454 T HN 0.769 nan 8.240 nan 0.000 0.535 455 G N 2.876 111.693 108.800 0.028 0.000 2.349 455 G HA2 -0.205 3.748 3.960 -0.013 0.000 0.213 455 G HA3 -0.205 3.748 3.960 -0.013 0.000 0.213 455 G C -0.094 174.822 174.900 0.028 0.000 1.044 455 G CA -0.090 45.025 45.100 0.026 0.000 0.633 455 G HN 1.111 nan 8.290 nan 0.000 0.506 456 E N 1.328 121.548 120.200 0.033 0.000 2.249 456 E HA 0.654 4.996 4.350 -0.013 0.000 0.280 456 E C 0.587 177.208 176.600 0.035 0.000 1.016 456 E CA -0.230 56.191 56.400 0.035 0.000 0.830 456 E CB 1.762 31.488 29.700 0.044 0.000 1.081 456 E HN 0.513 nan 8.360 nan 0.000 0.395 457 E N 1.569 121.788 120.200 0.031 0.000 2.042 457 E HA -0.016 4.326 4.350 -0.013 0.000 0.189 457 E C 0.792 177.413 176.600 0.035 0.000 0.974 457 E CA 1.115 57.533 56.400 0.030 0.000 0.806 457 E CB 0.041 29.754 29.700 0.021 0.000 0.769 457 E HN 0.747 nan 8.360 nan 0.000 0.451 458 c N -0.811 117.809 118.600 0.033 0.000 2.710 458 c HA 0.761 5.323 4.570 -0.013 0.000 0.367 458 c C -0.887 173.226 174.090 0.038 0.000 1.315 458 c CA -0.963 55.387 56.329 0.035 0.000 1.764 458 c CB 1.842 44.370 42.510 0.029 0.000 2.182 458 c HN 0.185 nan 8.230 nan 0.000 0.491 459 D N 0.008 120.429 120.400 0.035 0.000 2.400 459 D HA 0.267 4.899 4.640 -0.013 0.000 0.197 459 D C -0.202 176.116 176.300 0.031 0.000 1.295 459 D CA -0.085 53.941 54.000 0.042 0.000 0.878 459 D CB 1.013 41.849 40.800 0.061 0.000 1.659 459 D HN 1.127 nan 8.370 nan 0.000 0.546 460 c N 1.089 119.709 118.600 0.034 0.000 2.574 460 c HA 0.925 5.488 4.570 -0.013 0.000 0.335 460 c C 2.224 176.339 174.090 0.041 0.000 1.493 460 c CA 0.325 56.672 56.329 0.031 0.000 2.217 460 c CB 0.072 42.600 42.510 0.031 0.000 2.056 460 c HN 0.604 nan 8.230 nan 0.000 0.607 461 G N 0.660 109.484 108.800 0.041 0.000 2.866 461 G HA2 0.348 4.300 3.960 -0.013 0.000 0.207 461 G HA3 0.348 4.300 3.960 -0.013 0.000 0.207 461 G C 0.407 175.348 174.900 0.068 0.000 1.402 461 G CA 2.046 47.180 45.100 0.057 0.000 0.830 461 G HN 1.424 nan 8.290 nan 0.000 0.644 462 T N -3.311 111.277 114.554 0.057 0.000 2.900 462 T HA 0.545 4.888 4.350 -0.013 0.000 0.303 462 T C -1.961 172.763 174.700 0.041 0.000 1.142 462 T CA -0.931 61.201 62.100 0.053 0.000 1.007 462 T CB 2.519 71.419 68.868 0.055 0.000 1.156 462 T HN 0.102 nan 8.240 nan 0.000 0.490 463 P HA -0.301 nan 4.420 nan 0.000 0.221 463 P C 1.425 178.741 177.300 0.027 0.000 1.153 463 P CA 2.118 65.235 63.100 0.029 0.000 0.858 463 P CB -0.251 31.465 31.700 0.027 0.000 0.783 464 A N 1.279 124.117 122.820 0.029 0.000 1.832 464 A HA -0.166 4.146 4.320 -0.013 0.000 0.214 464 A C 2.189 179.791 177.584 0.029 0.000 1.204 464 A CA 1.652 53.706 52.037 0.027 0.000 0.606 464 A CB -1.173 17.844 19.000 0.029 0.000 0.849 464 A HN 0.379 nan 8.150 nan 0.000 0.445 465 E N -0.798 119.422 120.200 0.033 0.000 2.482 465 E HA -0.087 4.255 4.350 -0.013 0.000 0.196 465 E C 1.723 178.343 176.600 0.032 0.000 1.047 465 E CA 0.749 57.169 56.400 0.034 0.000 0.869 465 E CB -0.609 29.115 29.700 0.040 0.000 0.836 465 E HN 0.501 nan 8.360 nan 0.000 0.520 466 c N 0.539 119.158 118.600 0.031 0.000 2.457 466 c HA -0.019 4.543 4.570 -0.013 0.000 0.278 466 c C 2.527 176.632 174.090 0.025 0.000 1.309 466 c CA 0.410 56.757 56.329 0.029 0.000 1.735 466 c CB -0.737 41.791 42.510 0.030 0.000 1.992 466 c HN 0.387 nan 8.230 nan 0.000 0.493 467 V N 1.560 121.488 119.914 0.023 0.000 2.392 467 V HA -0.234 3.879 4.120 -0.013 0.000 0.249 467 V C 2.385 178.490 176.094 0.020 0.000 1.059 467 V CA 2.173 64.485 62.300 0.020 0.000 1.051 467 V CB -0.710 31.124 31.823 0.019 0.000 0.658 467 V HN 0.587 nan 8.190 nan 0.000 0.455 468 L N -0.660 120.576 121.223 0.022 0.000 2.046 468 L HA -0.044 4.288 4.340 -0.013 0.000 0.208 468 L C 1.191 178.074 176.870 0.022 0.000 1.077 468 L CA 1.504 56.356 54.840 0.022 0.000 0.747 468 L CB -0.103 41.970 42.059 0.024 0.000 0.896 468 L HN 0.433 nan 8.230 nan 0.000 0.432 469 E N -1.695 118.519 120.200 0.024 0.000 2.343 469 E HA 0.377 4.719 4.350 -0.013 0.000 0.288 469 E C -0.087 176.528 176.600 0.025 0.000 0.907 469 E CA 0.331 56.745 56.400 0.024 0.000 0.792 469 E CB 1.529 31.245 29.700 0.026 0.000 1.275 469 E HN 0.142 nan 8.360 nan 0.000 0.402 470 G N 2.827 111.642 108.800 0.024 0.000 2.307 470 G HA2 -0.324 3.628 3.960 -0.013 0.000 0.210 470 G HA3 -0.324 3.628 3.960 -0.013 0.000 0.210 470 G C 1.059 175.971 174.900 0.020 0.000 1.005 470 G CA 0.228 45.342 45.100 0.024 0.000 0.634 470 G HN 0.834 nan 8.290 nan 0.000 0.496 471 A N 0.368 123.200 122.820 0.019 0.000 2.076 471 A HA 0.196 4.508 4.320 -0.013 0.000 0.220 471 A C 1.879 179.471 177.584 0.013 0.000 1.160 471 A CA 2.452 54.500 52.037 0.017 0.000 0.653 471 A CB -0.295 18.715 19.000 0.017 0.000 0.801 471 A HN 0.572 nan 8.150 nan 0.000 0.455 472 E N -0.834 119.373 120.200 0.012 0.000 2.152 472 E HA -0.095 4.247 4.350 -0.013 0.000 0.192 472 E C 1.630 178.232 176.600 0.004 0.000 0.983 472 E CA 1.596 58.001 56.400 0.007 0.000 0.818 472 E CB -0.188 29.517 29.700 0.007 0.000 0.758 472 E HN 0.756 nan 8.360 nan 0.000 0.467 473 c N -1.805 116.798 118.600 0.005 0.000 3.270 473 c HA 0.467 5.029 4.570 -0.013 0.000 0.369 473 c C 1.025 175.116 174.090 0.002 0.000 1.326 473 c CA -1.266 55.062 56.329 -0.002 0.000 1.846 473 c CB -0.779 41.728 42.510 -0.006 0.000 2.534 473 c HN 0.344 nan 8.230 nan 0.000 0.649 474 c N 3.345 121.950 118.600 0.010 0.000 2.319 474 c HA 0.692 5.254 4.570 -0.013 0.000 0.335 474 c C -0.315 173.784 174.090 0.014 0.000 1.274 474 c CA -0.104 56.233 56.329 0.014 0.000 1.806 474 c CB -0.369 42.153 42.510 0.021 0.000 2.329 474 c HN 0.623 nan 8.230 nan 0.000 0.524 475 K N 4.733 125.141 120.400 0.013 0.000 2.652 475 K HA 0.252 4.565 4.320 -0.013 0.000 0.249 475 K C -0.252 176.358 176.600 0.016 0.000 0.986 475 K CA -0.392 55.904 56.287 0.014 0.000 0.867 475 K CB 0.511 33.017 32.500 0.009 0.000 1.201 475 K HN 0.804 nan 8.250 nan 0.000 0.450 476 K N 3.490 123.901 120.400 0.019 0.000 3.077 476 K HA -0.219 4.093 4.320 -0.013 0.000 0.264 476 K C -0.759 175.855 176.600 0.023 0.000 1.008 476 K CA 0.842 57.142 56.287 0.021 0.000 0.740 476 K CB -1.827 30.683 32.500 0.017 0.000 1.273 476 K HN 0.951 nan 8.250 nan 0.000 0.477 477 c N -1.338 117.278 118.600 0.027 0.000 4.432 477 c HA -0.171 4.391 4.570 -0.013 0.000 0.294 477 c C 0.358 174.462 174.090 0.024 0.000 1.398 477 c CA 1.176 57.523 56.329 0.030 0.000 1.988 477 c CB -2.247 40.284 42.510 0.035 0.000 1.251 477 c HN 0.643 nan 8.230 nan 0.000 0.791 478 T N 0.491 115.056 114.554 0.018 0.000 2.916 478 T HA 0.595 4.937 4.350 -0.013 0.000 0.298 478 T C -0.246 174.458 174.700 0.006 0.000 1.031 478 T CA -0.644 61.463 62.100 0.012 0.000 0.993 478 T CB 1.508 70.382 68.868 0.010 0.000 1.045 478 T HN 0.079 nan 8.240 nan 0.000 0.454 479 L N 3.276 124.499 121.223 -0.000 0.000 2.461 479 L HA 0.319 4.652 4.340 -0.013 0.000 0.272 479 L C 1.735 178.597 176.870 -0.014 0.000 1.197 479 L CA 0.203 55.037 54.840 -0.011 0.000 0.836 479 L CB 0.293 42.337 42.059 -0.025 0.000 1.105 479 L HN 0.902 nan 8.230 nan 0.000 0.477 480 T N -1.124 113.420 114.554 -0.016 0.000 2.889 480 T HA 0.043 4.386 4.350 -0.013 0.000 0.340 480 T C 0.874 175.560 174.700 -0.024 0.000 1.145 480 T CA -0.222 61.868 62.100 -0.016 0.000 0.986 480 T CB 0.269 69.129 68.868 -0.013 0.000 1.461 480 T HN 0.524 nan 8.240 nan 0.000 0.541 481 Q N 0.681 120.468 119.800 -0.022 0.000 1.941 481 Q HA -0.063 4.269 4.340 -0.013 0.000 0.201 481 Q C 0.195 176.173 176.000 -0.037 0.000 0.982 481 Q CA 1.535 57.323 55.803 -0.025 0.000 0.839 481 Q CB -0.613 28.114 28.738 -0.019 0.000 0.904 481 Q HN 0.676 nan 8.270 nan 0.000 0.427 482 D N 1.478 121.856 120.400 -0.036 0.000 2.522 482 D HA 0.164 4.796 4.640 -0.013 0.000 0.218 482 D C -0.656 175.607 176.300 -0.060 0.000 1.149 482 D CA 0.097 54.069 54.000 -0.047 0.000 0.981 482 D CB 0.195 40.973 40.800 -0.035 0.000 1.041 482 D HN 0.138 nan 8.370 nan 0.000 0.518 483 S N 0.383 116.030 115.700 -0.087 0.000 2.535 483 S HA 0.310 4.773 4.470 -0.013 0.000 0.272 483 S C 0.128 174.612 174.600 -0.193 0.000 1.149 483 S CA -0.774 57.359 58.200 -0.112 0.000 0.888 483 S CB 2.286 65.445 63.200 -0.068 0.000 1.110 483 S HN 0.153 nan 8.310 nan 0.000 0.463 484 Q N -0.016 119.593 119.800 -0.319 0.000 2.322 484 Q HA 0.341 4.673 4.340 -0.013 0.000 0.250 484 Q C 0.354 176.112 176.000 -0.404 0.000 0.853 484 Q CA 0.488 55.921 55.803 -0.617 0.000 0.951 484 Q CB 1.083 28.998 28.738 -1.372 0.000 1.114 484 Q HN 0.970 nan 8.270 nan 0.000 0.523 485 c N -3.591 114.927 118.600 -0.137 0.000 3.291 485 c HA 0.767 5.329 4.570 -0.013 0.000 0.316 485 c C 0.982 175.105 174.090 0.055 0.000 1.391 485 c CA -0.519 55.877 56.329 0.110 0.000 1.394 485 c CB 1.369 44.101 42.510 0.370 0.000 1.744 485 c HN 0.117 nan 8.230 nan 0.000 0.461 486 S N 0.110 115.850 115.700 0.068 0.000 2.979 486 S HA 0.310 4.773 4.470 -0.013 0.000 0.243 486 S C -0.120 174.508 174.600 0.046 0.000 1.036 486 S CA 0.920 59.145 58.200 0.042 0.000 0.846 486 S CB -0.078 63.142 63.200 0.033 0.000 0.806 486 S HN 1.007 nan 8.310 nan 0.000 0.568 487 D N -0.705 119.724 120.400 0.047 0.000 2.547 487 D HA 0.632 5.265 4.640 -0.013 0.000 0.231 487 D C 0.022 176.344 176.300 0.036 0.000 1.099 487 D CA -0.148 53.874 54.000 0.037 0.000 0.901 487 D CB 1.077 41.891 40.800 0.024 0.000 1.478 487 D HN 0.630 nan 8.370 nan 0.000 0.471 488 G N -0.710 108.109 108.800 0.032 0.000 2.334 488 G HA2 0.000 3.953 3.960 -0.013 0.000 0.566 488 G HA3 0.000 3.953 3.960 -0.013 0.000 0.566 488 G C 0.124 175.039 174.900 0.026 0.000 1.413 488 G CA -0.495 44.620 45.100 0.024 0.000 0.993 488 G HN 0.465 nan 8.290 nan 0.000 0.642 489 L N -0.658 120.577 121.223 0.020 0.000 2.201 489 L HA 0.027 4.359 4.340 -0.013 0.000 0.212 489 L C 1.649 178.520 176.870 0.002 0.000 1.105 489 L CA 1.142 55.992 54.840 0.016 0.000 0.775 489 L CB -0.038 42.033 42.059 0.019 0.000 0.913 489 L HN 0.524 nan 8.230 nan 0.000 0.440 490 c N -0.495 118.096 118.600 -0.016 0.000 2.438 490 c HA 0.354 4.917 4.570 -0.013 0.000 0.366 490 c C 0.355 174.456 174.090 0.019 0.000 1.390 490 c CA -0.956 55.352 56.329 -0.036 0.000 1.725 490 c CB -1.225 41.216 42.510 -0.115 0.000 2.664 490 c HN 0.504 nan 8.230 nan 0.000 0.578 491 c N 1.724 120.360 118.600 0.060 0.000 2.789 491 c HA 0.299 4.862 4.570 -0.013 0.000 0.367 491 c C 0.994 175.128 174.090 0.073 0.000 1.062 491 c CA -0.675 55.722 56.329 0.114 0.000 1.297 491 c CB -0.146 42.437 42.510 0.122 0.000 1.794 491 c HN 0.869 nan 8.230 nan 0.000 0.474 492 K N 3.374 123.816 120.400 0.070 0.000 2.015 492 K HA 0.096 4.408 4.320 -0.013 0.000 0.215 492 K C 1.614 178.235 176.600 0.036 0.000 1.027 492 K CA 1.248 57.562 56.287 0.044 0.000 0.960 492 K CB 0.102 32.625 32.500 0.039 0.000 0.798 492 K HN 0.698 nan 8.250 nan 0.000 0.447 493 K N -0.859 119.559 120.400 0.030 0.000 2.017 493 K HA 0.029 4.341 4.320 -0.013 0.000 0.207 493 K C 1.581 178.192 176.600 0.019 0.000 1.035 493 K CA 1.325 57.624 56.287 0.020 0.000 0.947 493 K CB 0.114 32.621 32.500 0.012 0.000 0.749 493 K HN 0.278 nan 8.250 nan 0.000 0.443 494 c N -0.451 118.157 118.600 0.013 0.000 4.150 494 c HA 0.276 4.838 4.570 -0.013 0.000 0.330 494 c C -0.572 173.507 174.090 -0.019 0.000 1.905 494 c CA -0.583 55.748 56.329 0.003 0.000 1.724 494 c CB 0.090 42.593 42.510 -0.012 0.000 3.096 494 c HN 0.226 nan 8.230 nan 0.000 0.601 495 K N 0.121 120.519 120.400 -0.004 0.000 2.211 495 K HA 0.634 4.946 4.320 -0.013 0.000 0.237 495 K C -0.256 176.416 176.600 0.120 0.000 1.002 495 K CA -0.305 55.960 56.287 -0.037 0.000 0.885 495 K CB 0.601 33.079 32.500 -0.037 0.000 1.136 495 K HN 0.130 nan 8.250 nan 0.000 0.448 496 F N 0.847 120.793 119.950 -0.007 0.000 2.490 496 F HA 0.033 4.552 4.527 -0.013 0.000 0.336 496 F C 0.981 176.774 175.800 -0.011 0.000 1.178 496 F CA -0.383 57.611 58.000 -0.010 0.000 1.301 496 F CB 0.700 39.692 39.000 -0.012 0.000 1.175 496 F HN 0.288 nan 8.300 nan 0.000 0.593 497 Q N 4.088 123.985 119.800 0.162 0.000 2.256 497 Q HA 0.253 4.586 4.340 -0.013 0.000 0.254 497 Q C -2.308 173.713 176.000 0.035 0.000 0.916 497 Q CA -2.152 53.690 55.803 0.064 0.000 0.932 497 Q CB 1.071 29.818 28.738 0.015 0.000 1.207 497 Q HN 0.077 nan 8.270 nan 0.000 0.426 498 P HA -0.152 nan 4.420 nan 0.000 0.265 498 P C -0.497 176.790 177.300 -0.022 0.000 1.187 498 P CA 0.225 63.331 63.100 0.011 0.000 0.766 498 P CB 0.455 32.159 31.700 0.007 0.000 0.820 499 M N 2.784 122.363 119.600 -0.036 0.000 2.327 499 M HA 0.205 4.678 4.480 -0.013 0.000 0.353 499 M C 1.013 177.271 176.300 -0.070 0.000 1.539 499 M CA 1.802 57.063 55.300 -0.065 0.000 1.039 499 M CB -0.967 31.588 32.600 -0.076 0.000 1.967 499 M HN 0.806 nan 8.290 nan 0.000 0.459 500 G N 2.733 111.491 108.800 -0.071 0.000 2.168 500 G HA2 -0.180 3.772 3.960 -0.013 0.000 0.197 500 G HA3 -0.180 3.772 3.960 -0.013 0.000 0.197 500 G C -0.073 174.796 174.900 -0.051 0.000 0.997 500 G CA 0.037 45.098 45.100 -0.066 0.000 0.658 500 G HN 0.699 nan 8.290 nan 0.000 0.513 501 T N 1.623 116.149 114.554 -0.046 0.000 2.761 501 T HA 0.447 4.790 4.350 -0.013 0.000 0.296 501 T C 0.837 175.512 174.700 -0.041 0.000 0.934 501 T CA -0.220 61.859 62.100 -0.036 0.000 1.091 501 T CB 2.084 70.936 68.868 -0.027 0.000 0.896 501 T HN 0.447 nan 8.240 nan 0.000 0.515 502 V N 4.544 124.435 119.914 -0.038 0.000 2.420 502 V HA -0.031 4.082 4.120 -0.013 0.000 0.274 502 V C 1.595 177.665 176.094 -0.039 0.000 1.003 502 V CA -0.021 62.253 62.300 -0.043 0.000 1.092 502 V CB -0.823 30.976 31.823 -0.040 0.000 1.002 502 V HN 1.257 nan 8.190 nan 0.000 0.473 503 c N 3.208 121.781 118.600 -0.046 0.000 2.700 503 c HA 0.423 4.985 4.570 -0.013 0.000 0.297 503 c C 0.988 175.053 174.090 -0.042 0.000 1.293 503 c CA -0.390 55.916 56.329 -0.037 0.000 1.756 503 c CB -0.494 41.993 42.510 -0.038 0.000 2.210 503 c HN 0.780 nan 8.230 nan 0.000 0.553 504 R N 1.211 121.672 120.500 -0.065 0.000 2.510 504 R HA 0.449 4.782 4.340 -0.013 0.000 0.294 504 R C -1.410 174.831 176.300 -0.100 0.000 1.056 504 R CA -0.032 56.013 56.100 -0.091 0.000 0.918 504 R CB 1.188 31.405 30.300 -0.138 0.000 1.187 504 R HN 0.340 nan 8.270 nan 0.000 0.437 505 E N 2.383 122.528 120.200 -0.090 0.000 2.318 505 E HA 0.433 4.775 4.350 -0.013 0.000 0.265 505 E C -0.813 175.723 176.600 -0.107 0.000 1.069 505 E CA -0.244 56.104 56.400 -0.087 0.000 0.893 505 E CB 1.429 31.088 29.700 -0.068 0.000 1.076 505 E HN 0.626 nan 8.360 nan 0.000 0.414 506 A N 2.682 125.441 122.820 -0.100 0.000 2.488 506 A HA 0.177 4.489 4.320 -0.013 0.000 0.249 506 A C 1.221 178.744 177.584 -0.103 0.000 1.083 506 A CA 0.235 52.206 52.037 -0.109 0.000 0.768 506 A CB -0.054 18.885 19.000 -0.101 0.000 1.017 506 A HN 0.714 nan 8.150 nan 0.000 0.496 507 V N 0.624 120.468 119.914 -0.116 0.000 2.591 507 V HA 0.065 4.177 4.120 -0.013 0.000 0.249 507 V C 0.594 176.632 176.094 -0.093 0.000 1.053 507 V CA 1.473 63.710 62.300 -0.105 0.000 1.068 507 V CB -1.458 30.295 31.823 -0.118 0.000 0.689 507 V HN 1.011 nan 8.190 nan 0.000 0.462 508 N N 0.041 118.680 118.700 -0.102 0.000 3.316 508 N HA 0.208 4.941 4.740 -0.013 0.000 0.300 508 N C -0.076 175.376 175.510 -0.096 0.000 1.567 508 N CA -0.043 52.952 53.050 -0.091 0.000 0.821 508 N CB 0.135 38.564 38.487 -0.097 0.000 1.748 508 N HN 0.128 nan 8.380 nan 0.000 0.603 509 D N -1.375 118.973 120.400 -0.087 0.000 2.349 509 D HA 0.061 4.694 4.640 -0.013 0.000 0.224 509 D C 0.360 176.589 176.300 -0.117 0.000 1.029 509 D CA 0.019 53.964 54.000 -0.091 0.000 0.879 509 D CB -0.863 39.897 40.800 -0.067 0.000 0.906 509 D HN 0.432 nan 8.370 nan 0.000 0.528 510 c N -0.112 118.412 118.600 -0.127 0.000 2.780 510 c HA 0.164 4.726 4.570 -0.013 0.000 0.267 510 c C 0.719 174.720 174.090 -0.149 0.000 1.266 510 c CA -0.449 55.788 56.329 -0.152 0.000 1.709 510 c CB -0.697 41.711 42.510 -0.170 0.000 1.975 510 c HN 0.219 nan 8.230 nan 0.000 0.582 511 D N 0.255 120.576 120.400 -0.133 0.000 2.229 511 D HA 0.408 5.041 4.640 -0.013 0.000 0.249 511 D C -0.588 175.640 176.300 -0.119 0.000 1.027 511 D CA -0.096 53.843 54.000 -0.102 0.000 0.923 511 D CB 0.758 41.488 40.800 -0.116 0.000 1.174 511 D HN -0.058 nan 8.370 nan 0.000 0.443 512 I N 2.282 122.787 120.570 -0.108 0.000 2.433 512 I HA 0.281 4.443 4.170 -0.013 0.000 0.292 512 I C 0.480 176.528 176.117 -0.116 0.000 1.001 512 I CA -0.842 60.383 61.300 -0.124 0.000 1.119 512 I CB 1.385 39.306 38.000 -0.132 0.000 1.289 512 I HN 0.458 nan 8.210 nan 0.000 0.438 513 R N 5.329 125.765 120.500 -0.107 0.000 2.679 513 R HA 0.300 4.632 4.340 -0.013 0.000 0.268 513 R C -0.665 175.576 176.300 -0.099 0.000 1.044 513 R CA -0.302 55.737 56.100 -0.101 0.000 1.105 513 R CB 0.565 30.815 30.300 -0.084 0.000 0.989 513 R HN 0.434 nan 8.270 nan 0.000 0.447 514 E N 2.077 122.216 120.200 -0.101 0.000 2.183 514 E HA 0.237 4.579 4.350 -0.013 0.000 0.271 514 E C -0.576 175.977 176.600 -0.078 0.000 0.919 514 E CA -0.909 55.435 56.400 -0.093 0.000 0.781 514 E CB 1.899 31.536 29.700 -0.104 0.000 1.140 514 E HN 0.811 nan 8.360 nan 0.000 0.402 515 T N -1.679 112.830 114.554 -0.074 0.000 2.888 515 T HA 0.362 4.704 4.350 -0.013 0.000 0.284 515 T C 0.358 175.013 174.700 -0.076 0.000 1.017 515 T CA -0.747 61.312 62.100 -0.069 0.000 1.022 515 T CB 0.802 69.630 68.868 -0.067 0.000 1.013 515 T HN 0.476 nan 8.240 nan 0.000 0.465 516 c N 2.611 121.166 118.600 -0.075 0.000 2.634 516 c HA 0.263 4.825 4.570 -0.013 0.000 0.418 516 c C 2.335 176.360 174.090 -0.108 0.000 1.373 516 c CA 0.144 56.417 56.329 -0.094 0.000 1.756 516 c CB 0.051 42.510 42.510 -0.084 0.000 2.589 516 c HN 1.163 nan 8.230 nan 0.000 0.602 517 S N 1.956 117.572 115.700 -0.139 0.000 2.453 517 S HA 0.038 4.500 4.470 -0.013 0.000 0.231 517 S C 1.746 176.262 174.600 -0.140 0.000 1.005 517 S CA 1.748 59.865 58.200 -0.137 0.000 0.949 517 S CB -0.423 62.686 63.200 -0.152 0.000 0.774 517 S HN 1.674 nan 8.310 nan 0.000 0.510 518 G N 1.202 109.898 108.800 -0.173 0.000 2.189 518 G HA2 -0.325 3.627 3.960 -0.013 0.000 0.267 518 G HA3 -0.325 3.627 3.960 -0.013 0.000 0.267 518 G C 0.865 175.670 174.900 -0.158 0.000 0.975 518 G CA 0.688 45.717 45.100 -0.118 0.000 0.644 518 G HN 0.574 nan 8.290 nan 0.000 0.537 519 N N -0.357 118.161 118.700 -0.303 0.000 2.397 519 N HA 0.176 4.908 4.740 -0.013 0.000 0.190 519 N C 0.602 175.744 175.510 -0.613 0.000 1.099 519 N CA 1.115 54.011 53.050 -0.258 0.000 0.876 519 N CB 0.639 39.064 38.487 -0.102 0.000 1.143 519 N HN 0.390 nan 8.380 nan 0.000 0.468 520 S N -0.971 114.325 115.700 -0.673 0.000 2.568 520 S HA 0.414 4.877 4.470 -0.013 0.000 0.302 520 S C 1.022 175.234 174.600 -0.647 0.000 1.082 520 S CA -0.421 57.443 58.200 -0.561 0.000 1.009 520 S CB 1.370 64.417 63.200 -0.256 0.000 1.069 520 S HN 0.280 nan 8.310 nan 0.000 0.500 521 S N 2.502 117.987 115.700 -0.357 0.000 2.436 521 S HA 0.108 4.571 4.470 -0.013 0.000 0.228 521 S C 0.624 175.163 174.600 -0.102 0.000 1.014 521 S CA 0.171 58.284 58.200 -0.145 0.000 0.950 521 S CB -0.303 62.927 63.200 0.051 0.000 0.784 521 S HN 0.751 nan 8.310 nan 0.000 0.504 522 Q N 0.492 120.227 119.800 -0.108 0.000 2.299 522 Q HA 0.329 4.662 4.340 -0.013 0.000 0.246 522 Q C -0.608 175.346 176.000 -0.077 0.000 0.935 522 Q CA -0.564 55.195 55.803 -0.073 0.000 0.887 522 Q CB 1.241 29.936 28.738 -0.072 0.000 1.223 522 Q HN 0.462 nan 8.270 nan 0.000 0.439 523 c N 2.486 121.064 118.600 -0.036 0.000 2.576 523 c HA 0.472 5.034 4.570 -0.013 0.000 0.401 523 c C 0.675 174.745 174.090 -0.032 0.000 1.314 523 c CA -0.567 55.740 56.329 -0.037 0.000 1.855 523 c CB -1.231 41.274 42.510 -0.008 0.000 2.537 523 c HN 0.827 nan 8.230 nan 0.000 0.578 524 A N 8.176 130.962 122.820 -0.056 0.000 2.603 524 A HA 0.281 4.593 4.320 -0.013 0.000 0.235 524 A C -1.908 175.657 177.584 -0.032 0.000 1.035 524 A CA -0.342 51.663 52.037 -0.052 0.000 0.755 524 A CB -0.513 18.447 19.000 -0.067 0.000 0.954 524 A HN 0.850 nan 8.150 nan 0.000 0.511 525 P HA -0.087 nan 4.420 nan 0.000 0.259 525 P C -0.146 177.144 177.300 -0.018 0.000 1.155 525 P CA 0.144 63.253 63.100 0.015 0.000 0.759 525 P CB 0.214 31.916 31.700 0.004 0.000 0.753 526 N N 3.224 121.922 118.700 -0.003 0.000 2.434 526 N HA 0.082 4.814 4.740 -0.013 0.000 0.268 526 N C -0.478 174.980 175.510 -0.086 0.000 1.256 526 N CA 0.188 53.172 53.050 -0.109 0.000 0.914 526 N CB -0.416 37.906 38.487 -0.275 0.000 1.088 526 N HN 0.189 nan 8.380 nan 0.000 0.478 527 I N 0.304 120.796 120.570 -0.130 0.000 2.892 527 I HA 0.656 4.818 4.170 -0.013 0.000 0.306 527 I C -0.298 175.709 176.117 -0.182 0.000 1.078 527 I CA -0.844 60.331 61.300 -0.207 0.000 1.032 527 I CB 1.823 39.706 38.000 -0.196 0.000 1.229 527 I HN 0.579 nan 8.210 nan 0.000 0.435 528 H N -0.246 118.752 119.070 -0.120 0.000 2.931 528 H HA 0.708 5.256 4.556 -0.013 0.000 0.331 528 H C -1.080 174.144 175.328 -0.172 0.000 1.273 528 H CA -1.356 54.600 56.048 -0.154 0.000 1.171 528 H CB 0.540 30.214 29.762 -0.147 0.000 1.898 528 H HN 0.500 nan 8.280 nan 0.000 0.562 529 K N 1.070 121.452 120.400 -0.030 0.000 2.436 529 K HA 0.127 4.439 4.320 -0.013 0.000 0.275 529 K C 0.360 176.992 176.600 0.053 0.000 0.999 529 K CA -0.073 56.101 56.287 -0.189 0.000 0.980 529 K CB 0.382 32.561 32.500 -0.534 0.000 0.919 529 K HN 0.683 nan 8.250 nan 0.000 0.484 530 M N 0.275 119.922 119.600 0.078 0.000 2.207 530 M HA 0.106 4.579 4.480 -0.013 0.000 0.311 530 M C -0.507 175.708 176.300 -0.141 0.000 1.127 530 M CA 0.031 55.331 55.300 -0.000 0.000 1.181 530 M CB 0.459 33.034 32.600 -0.041 0.000 1.409 530 M HN 0.277 nan 8.290 nan 0.000 0.461 531 D N 1.323 121.478 120.400 -0.408 0.000 2.382 531 D HA 0.357 4.990 4.640 -0.013 0.000 0.259 531 D C 0.929 176.352 176.300 -1.462 0.000 1.224 531 D CA 1.225 54.699 54.000 -0.877 0.000 0.894 531 D CB 0.829 41.094 40.800 -0.892 0.000 1.127 531 D HN 0.947 nan 8.370 nan 0.000 0.487 532 G N 2.038 110.196 108.800 -1.071 0.000 3.110 532 G HA2 -0.199 3.754 3.960 -0.013 0.000 0.205 532 G HA3 -0.199 3.754 3.960 -0.013 0.000 0.205 532 G C -0.099 174.549 174.900 -0.421 0.000 1.019 532 G CA -0.733 43.855 45.100 -0.853 0.000 0.826 532 G HN 0.413 nan 8.290 nan 0.000 0.481 533 Y N 3.285 123.378 120.300 -0.345 0.000 2.620 533 Y HA 0.371 4.914 4.550 -0.013 0.000 0.330 533 Y C 1.517 177.321 175.900 -0.159 0.000 1.186 533 Y CA 0.678 58.654 58.100 -0.207 0.000 1.467 533 Y CB 0.820 39.172 38.460 -0.180 0.000 1.262 533 Y HN 0.310 nan 8.280 nan 0.000 0.550 534 S N 3.173 118.902 115.700 0.048 0.000 2.565 534 S HA 0.569 5.031 4.470 -0.013 0.000 0.276 534 S C -0.173 174.439 174.600 0.019 0.000 1.326 534 S CA -0.966 57.243 58.200 0.015 0.000 1.045 534 S CB 0.345 63.546 63.200 0.001 0.000 0.918 534 S HN 0.761 nan 8.310 nan 0.000 0.505 535 c N -0.025 118.576 118.600 0.001 0.000 3.044 535 c HA 0.783 5.346 4.570 -0.013 0.000 0.315 535 c C -0.165 173.919 174.090 -0.010 0.000 1.320 535 c CA -0.723 55.598 56.329 -0.012 0.000 1.582 535 c CB 0.517 43.011 42.510 -0.026 0.000 2.039 535 c HN 0.834 nan 8.230 nan 0.000 0.466 536 D N 0.260 120.650 120.400 -0.016 0.000 2.983 536 D HA -0.021 4.611 4.640 -0.013 0.000 0.225 536 D C 0.841 177.137 176.300 -0.008 0.000 1.174 536 D CA 2.742 56.736 54.000 -0.011 0.000 0.831 536 D CB -1.511 39.284 40.800 -0.007 0.000 1.104 536 D HN 2.252 nan 8.370 nan 0.000 0.421 537 G N -0.863 107.932 108.800 -0.008 0.000 2.540 537 G HA2 -0.046 3.907 3.960 -0.013 0.000 0.260 537 G HA3 -0.046 3.907 3.960 -0.013 0.000 0.260 537 G C 0.811 175.708 174.900 -0.005 0.000 0.993 537 G CA 0.415 45.512 45.100 -0.006 0.000 1.327 537 G HN 1.265 nan 8.290 nan 0.000 0.485 538 V N -0.372 119.540 119.914 -0.004 0.000 1.738 538 V HA -0.407 3.705 4.120 -0.013 0.000 0.060 538 V C 2.385 178.475 176.094 -0.006 0.000 0.534 538 V CA 3.706 66.002 62.300 -0.005 0.000 1.490 538 V CB -0.997 30.822 31.823 -0.006 0.000 1.715 538 V HN 1.147 nan 8.190 nan 0.000 0.814 539 Q N -0.262 119.535 119.800 -0.005 0.000 2.331 539 Q HA 0.333 4.665 4.340 -0.013 0.000 0.203 539 Q C 0.835 176.834 176.000 -0.003 0.000 0.944 539 Q CA 1.447 57.246 55.803 -0.006 0.000 0.892 539 Q CB 0.577 29.312 28.738 -0.004 0.000 0.983 539 Q HN 0.924 nan 8.270 nan 0.000 0.482 540 G N -1.090 107.711 108.800 0.003 0.000 2.680 540 G HA2 0.677 4.630 3.960 -0.013 0.000 0.290 540 G HA3 0.677 4.630 3.960 -0.013 0.000 0.290 540 G C -1.471 173.444 174.900 0.024 0.000 1.355 540 G CA -0.659 44.450 45.100 0.015 0.000 0.903 540 G HN 0.102 nan 8.290 nan 0.000 0.474 541 I N -0.204 120.403 120.570 0.061 0.000 2.569 541 I HA 0.250 4.412 4.170 -0.013 0.000 0.290 541 I C -0.314 175.855 176.117 0.086 0.000 1.088 541 I CA -0.669 60.667 61.300 0.060 0.000 1.047 541 I CB 2.340 40.406 38.000 0.109 0.000 1.237 541 I HN 0.385 nan 8.210 nan 0.000 0.421 542 c N 5.593 124.159 118.600 -0.057 0.000 2.648 542 c HA 0.323 4.885 4.570 -0.013 0.000 0.419 542 c C -0.300 173.620 174.090 -0.282 0.000 1.352 542 c CA -0.012 56.254 56.329 -0.106 0.000 1.816 542 c CB -1.360 41.073 42.510 -0.128 0.000 2.598 542 c HN 0.404 nan 8.230 nan 0.000 0.598 543 F N 1.130 121.030 119.950 -0.084 0.000 2.617 543 F HA 0.533 5.053 4.527 -0.013 0.000 0.325 543 F C 0.858 176.605 175.800 -0.088 0.000 1.179 543 F CA 0.401 58.373 58.000 -0.047 0.000 0.965 543 F CB 1.402 40.403 39.000 0.002 0.000 1.232 543 F HN 0.871 nan 8.300 nan 0.000 0.461 544 G N 1.788 110.617 108.800 0.049 0.000 2.225 544 G HA2 0.035 3.987 3.960 -0.013 0.000 0.267 544 G HA3 0.035 3.987 3.960 -0.013 0.000 0.267 544 G C 1.116 175.774 174.900 -0.404 0.000 1.024 544 G CA 0.640 45.736 45.100 -0.008 0.000 0.784 544 G HN 1.984 nan 8.290 nan 0.000 0.507 545 G N -1.949 106.415 108.800 -0.727 0.000 2.175 545 G HA2 -0.228 3.724 3.960 -0.013 0.000 0.244 545 G HA3 -0.228 3.724 3.960 -0.013 0.000 0.244 545 G C 0.312 174.960 174.900 -0.419 0.000 0.982 545 G CA 0.919 45.446 45.100 -0.955 0.000 0.641 545 G HN 1.032 nan 8.290 nan 0.000 0.527 546 R N -0.718 119.630 120.500 -0.253 0.000 2.589 546 R HA 0.604 4.936 4.340 -0.013 0.000 0.293 546 R C -0.157 176.104 176.300 -0.065 0.000 0.963 546 R CA -0.339 55.667 56.100 -0.157 0.000 0.905 546 R CB 1.794 32.010 30.300 -0.140 0.000 1.144 546 R HN 0.255 nan 8.270 nan 0.000 0.459 547 c N 2.562 121.127 118.600 -0.059 0.000 2.435 547 c HA 0.263 4.825 4.570 -0.013 0.000 0.375 547 c C -0.148 173.945 174.090 0.005 0.000 1.281 547 c CA -0.392 55.928 56.329 -0.016 0.000 1.963 547 c CB -0.392 42.100 42.510 -0.031 0.000 2.490 547 c HN 0.657 nan 8.230 nan 0.000 0.557 548 K N 4.736 125.166 120.400 0.050 0.000 2.354 548 K HA 0.362 4.674 4.320 -0.013 0.000 0.257 548 K C 0.100 176.714 176.600 0.023 0.000 1.062 548 K CA 0.029 56.336 56.287 0.032 0.000 0.971 548 K CB 1.100 33.629 32.500 0.049 0.000 1.305 548 K HN 0.891 nan 8.250 nan 0.000 0.449 549 T N -1.489 113.070 114.554 0.009 0.000 2.926 549 T HA 0.360 4.702 4.350 -0.013 0.000 0.289 549 T C 1.046 175.753 174.700 0.013 0.000 1.054 549 T CA -0.997 61.107 62.100 0.007 0.000 1.015 549 T CB 1.904 70.776 68.868 0.008 0.000 1.167 549 T HN 0.385 nan 8.240 nan 0.000 0.526 550 R N -0.025 120.479 120.500 0.007 0.000 2.115 550 R HA -0.018 4.315 4.340 -0.013 0.000 0.226 550 R C 1.643 177.981 176.300 0.063 0.000 1.100 550 R CA 1.475 57.594 56.100 0.030 0.000 0.980 550 R CB -0.370 29.930 30.300 0.000 0.000 0.875 550 R HN 0.797 nan 8.270 nan 0.000 0.445 551 D N 0.472 120.903 120.400 0.052 0.000 2.144 551 D HA -0.093 4.539 4.640 -0.013 0.000 0.200 551 D C 1.848 178.190 176.300 0.070 0.000 0.978 551 D CA 0.988 55.025 54.000 0.062 0.000 0.833 551 D CB 0.276 41.105 40.800 0.047 0.000 0.961 551 D HN 0.054 nan 8.370 nan 0.000 0.470 552 R N -0.192 120.342 120.500 0.056 0.000 2.115 552 R HA -0.050 4.282 4.340 -0.013 0.000 0.226 552 R C 2.302 178.658 176.300 0.093 0.000 1.100 552 R CA 0.726 56.863 56.100 0.061 0.000 0.980 552 R CB -0.171 30.145 30.300 0.026 0.000 0.875 552 R HN 0.343 nan 8.270 nan 0.000 0.445 553 Q N 0.188 120.040 119.800 0.085 0.000 2.123 553 Q HA -0.140 4.192 4.340 -0.013 0.000 0.199 553 Q C 1.948 178.048 176.000 0.168 0.000 0.966 553 Q CA 1.238 57.114 55.803 0.121 0.000 0.845 553 Q CB 0.067 28.855 28.738 0.083 0.000 0.907 553 Q HN 0.360 nan 8.270 nan 0.000 0.439 554 c N 0.751 119.444 118.600 0.155 0.000 2.440 554 c HA -0.076 4.486 4.570 -0.013 0.000 0.278 554 c C 2.377 176.599 174.090 0.220 0.000 1.295 554 c CA 0.809 57.264 56.329 0.210 0.000 1.738 554 c CB -0.533 42.073 42.510 0.160 0.000 1.987 554 c HN 0.477 nan 8.230 nan 0.000 0.492 555 K N -0.663 119.837 120.400 0.167 0.000 2.103 555 K HA -0.122 4.190 4.320 -0.013 0.000 0.204 555 K C 1.918 178.607 176.600 0.147 0.000 1.052 555 K CA 1.167 57.543 56.287 0.148 0.000 0.945 555 K CB -0.350 32.222 32.500 0.119 0.000 0.722 555 K HN 0.586 nan 8.250 nan 0.000 0.443 556 Y N 1.669 121.979 120.300 0.017 0.000 2.224 556 Y HA -0.137 4.405 4.550 -0.013 0.000 0.289 556 Y C 1.659 177.503 175.900 -0.093 0.000 1.146 556 Y CA 1.223 59.312 58.100 -0.018 0.000 1.182 556 Y CB 0.004 38.458 38.460 -0.010 0.000 0.983 556 Y HN -0.078 nan 8.280 nan 0.000 0.524 557 I N -2.317 118.125 120.570 -0.213 0.000 2.494 557 I HA -0.153 4.010 4.170 -0.013 0.000 0.250 557 I C 1.244 176.965 176.117 -0.661 0.000 1.112 557 I CA 0.998 61.941 61.300 -0.595 0.000 1.438 557 I CB -0.243 37.324 38.000 -0.721 0.000 1.111 557 I HN 0.156 nan 8.210 nan 0.000 0.431 558 W N 0.746 122.014 121.300 -0.053 0.000 2.975 558 W HA 0.493 5.146 4.660 -0.012 0.000 0.316 558 W C 0.805 177.308 176.519 -0.027 0.000 1.131 558 W CA 0.379 57.699 57.345 -0.042 0.000 1.624 558 W CB 0.763 30.200 29.460 -0.038 0.000 1.038 558 W HN 0.081 nan 8.180 nan 0.000 0.571 559 G N 0.536 109.425 108.800 0.149 0.000 2.406 559 G HA2 -0.182 3.770 3.960 -0.013 0.000 0.680 559 G HA3 -0.182 3.770 3.960 -0.013 0.000 0.680 559 G C -0.260 174.700 174.900 0.100 0.000 1.338 559 G CA -0.374 44.788 45.100 0.103 0.000 0.941 559 G HN -0.129 nan 8.290 nan 0.000 0.633 560 Q N -0.105 119.741 119.800 0.076 0.000 2.224 560 Q HA 0.059 4.392 4.340 -0.013 0.000 0.203 560 Q C 2.303 178.339 176.000 0.060 0.000 0.970 560 Q CA 2.333 58.177 55.803 0.068 0.000 0.865 560 Q CB -0.110 28.663 28.738 0.057 0.000 0.922 560 Q HN 0.593 nan 8.270 nan 0.000 0.445 561 K N -1.118 119.317 120.400 0.057 0.000 2.432 561 K HA 0.064 4.376 4.320 -0.013 0.000 0.196 561 K C -0.418 176.207 176.600 0.043 0.000 1.038 561 K CA 0.046 56.360 56.287 0.044 0.000 0.986 561 K CB 0.414 32.936 32.500 0.037 0.000 0.782 561 K HN 0.007 nan 8.250 nan 0.000 0.485 562 V N 1.802 121.754 119.914 0.063 0.000 2.607 562 V HA 0.110 4.222 4.120 -0.013 0.000 0.289 562 V C 0.287 176.415 176.094 0.057 0.000 1.053 562 V CA -0.476 61.859 62.300 0.058 0.000 0.996 562 V CB 1.348 33.236 31.823 0.109 0.000 0.995 562 V HN 0.303 nan 8.190 nan 0.000 0.476 563 T N 1.414 115.990 114.554 0.036 0.000 2.924 563 T HA 0.814 5.157 4.350 -0.013 0.000 0.291 563 T C -0.195 174.529 174.700 0.040 0.000 1.045 563 T CA -0.490 61.634 62.100 0.040 0.000 1.015 563 T CB 1.819 70.704 68.868 0.029 0.000 1.103 563 T HN 0.991 nan 8.240 nan 0.000 0.496 564 A N 1.980 124.836 122.820 0.060 0.000 2.425 564 A HA 0.583 4.895 4.320 -0.013 0.000 0.249 564 A C 0.770 178.402 177.584 0.081 0.000 1.084 564 A CA -0.546 51.541 52.037 0.085 0.000 0.781 564 A CB -0.367 18.701 19.000 0.114 0.000 1.019 564 A HN 0.883 nan 8.150 nan 0.000 0.490 565 S N 0.778 116.523 115.700 0.075 0.000 2.589 565 S HA 0.061 4.523 4.470 -0.013 0.000 0.265 565 S C 0.418 175.109 174.600 0.151 0.000 1.342 565 S CA -0.405 57.823 58.200 0.045 0.000 1.005 565 S CB 0.299 63.442 63.200 -0.095 0.000 0.909 565 S HN 0.839 nan 8.310 nan 0.000 0.555 566 D N 0.742 121.212 120.400 0.117 0.000 2.400 566 D HA -0.023 4.609 4.640 -0.013 0.000 0.238 566 D C 1.233 177.690 176.300 0.262 0.000 1.157 566 D CA -0.028 54.066 54.000 0.156 0.000 0.889 566 D CB 0.592 41.470 40.800 0.130 0.000 1.199 566 D HN 0.635 nan 8.370 nan 0.000 0.436 567 K N 2.775 123.314 120.400 0.233 0.000 2.211 567 K HA -0.258 4.054 4.320 -0.013 0.000 0.204 567 K C 1.894 178.660 176.600 0.277 0.000 1.047 567 K CA 1.173 57.607 56.287 0.244 0.000 0.935 567 K CB -0.381 32.190 32.500 0.118 0.000 0.728 567 K HN 0.533 nan 8.250 nan 0.000 0.452 568 Y N 1.214 121.583 120.300 0.114 0.000 2.314 568 Y HA -0.169 4.373 4.550 -0.013 0.000 0.293 568 Y C 2.170 178.105 175.900 0.057 0.000 1.129 568 Y CA 0.979 59.123 58.100 0.073 0.000 1.201 568 Y CB -0.160 38.323 38.460 0.038 0.000 0.999 568 Y HN 0.189 nan 8.280 nan 0.000 0.541 569 c N -0.199 118.456 118.600 0.091 0.000 2.413 569 c HA -0.213 4.349 4.570 -0.013 0.000 0.277 569 c C 2.399 176.370 174.090 -0.199 0.000 1.265 569 c CA 1.343 57.617 56.329 -0.092 0.000 1.752 569 c CB -1.434 40.986 42.510 -0.150 0.000 1.998 569 c HN 0.642 nan 8.230 nan 0.000 0.489 570 Y N 0.867 121.126 120.300 -0.069 0.000 2.153 570 Y HA -0.128 4.414 4.550 -0.013 0.000 0.289 570 Y C 2.439 178.277 175.900 -0.103 0.000 1.127 570 Y CA 1.621 59.684 58.100 -0.062 0.000 1.131 570 Y CB -0.653 37.790 38.460 -0.028 0.000 0.995 570 Y HN 0.377 nan 8.280 nan 0.000 0.505 571 E N -0.130 120.089 120.200 0.032 0.000 2.331 571 E HA -0.182 4.160 4.350 -0.013 0.000 0.199 571 E C 1.652 178.132 176.600 -0.201 0.000 1.008 571 E CA 0.923 57.276 56.400 -0.078 0.000 0.843 571 E CB 0.045 29.695 29.700 -0.082 0.000 0.761 571 E HN 0.320 nan 8.360 nan 0.000 0.507 572 K N -0.355 119.857 120.400 -0.314 0.000 2.367 572 K HA 0.157 4.470 4.320 -0.013 0.000 0.198 572 K C 2.010 178.507 176.600 -0.172 0.000 1.132 572 K CA 0.195 56.299 56.287 -0.305 0.000 0.941 572 K CB 0.275 32.471 32.500 -0.506 0.000 1.052 572 K HN 0.119 nan 8.250 nan 0.000 0.507 573 L N 1.319 122.447 121.223 -0.159 0.000 2.209 573 L HA -0.005 4.327 4.340 -0.013 0.000 0.207 573 L C 1.653 178.467 176.870 -0.094 0.000 1.094 573 L CA 0.646 55.411 54.840 -0.125 0.000 0.790 573 L CB -0.275 41.699 42.059 -0.142 0.000 0.932 573 L HN 0.088 nan 8.230 nan 0.000 0.447 574 N N 0.441 119.108 118.700 -0.055 0.000 2.396 574 N HA -0.061 4.671 4.740 -0.013 0.000 0.180 574 N C 1.606 177.118 175.510 0.004 0.000 1.028 574 N CA 1.062 54.109 53.050 -0.004 0.000 0.893 574 N CB 0.104 38.635 38.487 0.073 0.000 0.967 574 N HN 0.260 nan 8.380 nan 0.000 0.440 575 I N 1.249 121.813 120.570 -0.011 0.000 3.251 575 I HA -0.038 4.124 4.170 -0.013 0.000 0.277 575 I C 1.913 178.027 176.117 -0.005 0.000 1.268 575 I CA 0.445 61.745 61.300 -0.000 0.000 1.449 575 I CB -0.230 37.766 38.000 -0.007 0.000 1.083 575 I HN 0.036 nan 8.210 nan 0.000 0.464 576 E N 1.168 121.352 120.200 -0.027 0.000 2.028 576 E HA -0.014 4.329 4.350 -0.013 0.000 0.191 576 E C 1.523 178.120 176.600 -0.004 0.000 0.988 576 E CA 0.983 57.367 56.400 -0.026 0.000 0.799 576 E CB -0.247 29.421 29.700 -0.054 0.000 0.755 576 E HN 0.465 nan 8.360 nan 0.000 0.447 577 G N 1.981 110.772 108.800 -0.014 0.000 2.203 577 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.231 577 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.231 577 G C 0.229 175.156 174.900 0.045 0.000 1.058 577 G CA 0.387 45.514 45.100 0.044 0.000 0.781 577 G HN 0.401 nan 8.290 nan 0.000 0.496 578 T N -3.428 111.040 114.554 -0.144 0.000 2.844 578 T HA 0.664 5.006 4.350 -0.013 0.000 0.274 578 T C 1.187 175.340 174.700 -0.912 0.000 0.991 578 T CA 0.431 62.383 62.100 -0.246 0.000 0.983 578 T CB 1.233 69.997 68.868 -0.172 0.000 1.310 578 T HN 0.025 nan 8.240 nan 0.000 0.596 579 E N -0.122 119.571 120.200 -0.844 0.000 2.418 579 E HA 0.068 4.410 4.350 -0.013 0.000 0.197 579 E C 1.416 177.482 176.600 -0.891 0.000 1.026 579 E CA 0.704 56.430 56.400 -1.122 0.000 0.862 579 E CB -0.264 29.286 29.700 -0.249 0.000 0.799 579 E HN 0.667 nan 8.360 nan 0.000 0.518 580 K N 0.187 120.227 120.400 -0.601 0.000 2.374 580 K HA 0.308 4.620 4.320 -0.013 0.000 0.196 580 K C 0.385 176.753 176.600 -0.387 0.000 1.023 580 K CA 0.467 56.510 56.287 -0.408 0.000 1.103 580 K CB 1.013 33.383 32.500 -0.217 0.000 0.848 580 K HN 0.102 nan 8.250 nan 0.000 0.528 581 G N 1.963 110.448 108.800 -0.525 0.000 2.139 581 G HA2 0.209 4.161 3.960 -0.013 0.000 0.315 581 G HA3 0.209 4.161 3.960 -0.013 0.000 0.315 581 G C -1.756 172.984 174.900 -0.267 0.000 1.599 581 G CA -0.856 44.065 45.100 -0.299 0.000 0.960 581 G HN 0.276 nan 8.290 nan 0.000 0.615 582 N N -1.158 117.446 118.700 -0.160 0.000 3.116 582 N HA 0.424 5.156 4.740 -0.013 0.000 0.244 582 N C -0.449 175.167 175.510 0.176 0.000 1.485 582 N CA -0.720 52.328 53.050 -0.002 0.000 0.884 582 N CB 1.160 39.632 38.487 -0.026 0.000 1.415 582 N HN 0.242 nan 8.380 nan 0.000 0.524 583 c N 0.260 118.968 118.600 0.180 0.000 2.668 583 c HA 0.850 5.412 4.570 -0.013 0.000 0.301 583 c C 0.934 175.057 174.090 0.054 0.000 1.351 583 c CA 0.910 57.323 56.329 0.139 0.000 1.757 583 c CB -1.814 40.775 42.510 0.131 0.000 2.179 583 c HN 1.014 nan 8.230 nan 0.000 0.586 584 G N 0.726 109.624 108.800 0.164 0.000 2.331 584 G HA2 0.095 4.047 3.960 -0.013 0.000 0.402 584 G HA3 0.095 4.047 3.960 -0.013 0.000 0.402 584 G C -1.475 173.625 174.900 0.334 0.000 1.275 584 G CA -0.770 44.364 45.100 0.056 0.000 1.003 584 G HN 0.238 nan 8.290 nan 0.000 0.500 585 K N -0.301 120.208 120.400 0.182 0.000 2.427 585 K HA 0.573 4.886 4.320 -0.013 0.000 0.252 585 K C -0.148 176.430 176.600 -0.037 0.000 0.931 585 K CA -0.499 55.807 56.287 0.032 0.000 0.793 585 K CB 2.341 34.727 32.500 -0.191 0.000 1.211 585 K HN 0.542 nan 8.250 nan 0.000 0.426 586 D N 1.969 122.326 120.400 -0.071 0.000 2.736 586 D HA 0.140 4.773 4.640 -0.013 0.000 0.251 586 D C -0.538 175.707 176.300 -0.091 0.000 1.348 586 D CA 0.485 54.451 54.000 -0.056 0.000 1.160 586 D CB 0.623 41.406 40.800 -0.028 0.000 0.928 586 D HN 0.319 nan 8.370 nan 0.000 0.228 587 K N 1.047 121.392 120.400 -0.093 0.000 2.403 587 K HA 0.202 4.514 4.320 -0.013 0.000 0.235 587 K C -1.067 175.450 176.600 -0.138 0.000 1.142 587 K CA -0.065 56.165 56.287 -0.096 0.000 1.114 587 K CB 0.640 33.102 32.500 -0.064 0.000 1.777 587 K HN 0.239 nan 8.250 nan 0.000 0.424 588 D N 0.790 121.068 120.400 -0.204 0.000 3.039 588 D HA -0.142 4.490 4.640 -0.013 0.000 0.222 588 D C -0.340 175.751 176.300 -0.348 0.000 1.179 588 D CA 1.721 55.551 54.000 -0.283 0.000 0.880 588 D CB -1.031 39.657 40.800 -0.188 0.000 1.115 588 D HN 0.606 nan 8.370 nan 0.000 0.416 589 T N -2.718 111.650 114.554 -0.311 0.000 2.841 589 T HA 0.511 4.853 4.350 -0.013 0.000 0.285 589 T C 0.039 174.623 174.700 -0.194 0.000 0.991 589 T CA -0.920 61.035 62.100 -0.241 0.000 0.966 589 T CB 0.977 69.791 68.868 -0.090 0.000 0.962 589 T HN 0.112 nan 8.240 nan 0.000 0.438 590 W N 2.341 123.639 121.300 -0.004 0.000 2.158 590 W HA 0.472 5.124 4.660 -0.013 0.000 0.339 590 W C -0.013 176.512 176.519 0.011 0.000 1.294 590 W CA -1.094 56.254 57.345 0.005 0.000 1.231 590 W CB 0.292 29.747 29.460 -0.008 0.000 1.143 590 W HN 0.460 nan 8.180 nan 0.000 0.571 591 I N 2.771 123.520 120.570 0.298 0.000 2.342 591 I HA 0.063 4.226 4.170 -0.013 0.000 0.291 591 I C 0.315 176.526 176.117 0.157 0.000 1.010 591 I CA -0.780 60.626 61.300 0.176 0.000 1.308 591 I CB 0.757 38.843 38.000 0.142 0.000 1.400 591 I HN 0.350 nan 8.210 nan 0.000 0.488 592 Q N 4.886 124.753 119.800 0.111 0.000 2.279 592 Q HA 0.412 4.745 4.340 -0.013 0.000 0.256 592 Q C -0.721 175.322 176.000 0.073 0.000 0.937 592 Q CA -0.667 55.183 55.803 0.079 0.000 0.933 592 Q CB 0.860 29.632 28.738 0.057 0.000 1.189 592 Q HN 0.520 nan 8.270 nan 0.000 0.417 593 c N 3.167 121.810 118.600 0.071 0.000 2.676 593 c HA 0.079 4.642 4.570 -0.013 0.000 0.416 593 c C 0.896 175.020 174.090 0.056 0.000 1.299 593 c CA -0.209 56.165 56.329 0.075 0.000 2.048 593 c CB -0.621 41.940 42.510 0.085 0.000 2.713 593 c HN 0.996 nan 8.230 nan 0.000 0.624 594 N N 1.181 119.915 118.700 0.057 0.000 2.482 594 N HA 0.112 4.844 4.740 -0.013 0.000 0.260 594 N C 1.322 176.857 175.510 0.042 0.000 1.236 594 N CA -0.224 52.852 53.050 0.044 0.000 0.938 594 N CB 0.591 39.103 38.487 0.043 0.000 1.128 594 N HN 0.701 nan 8.380 nan 0.000 0.448 595 K N 1.192 121.611 120.400 0.032 0.000 2.281 595 K HA -0.151 4.162 4.320 -0.013 0.000 0.203 595 K C 1.411 178.030 176.600 0.032 0.000 1.046 595 K CA 1.056 57.360 56.287 0.029 0.000 0.938 595 K CB 0.045 32.558 32.500 0.023 0.000 0.737 595 K HN 0.357 nan 8.250 nan 0.000 0.458 596 R N 1.360 121.881 120.500 0.034 0.000 2.090 596 R HA 0.007 4.339 4.340 -0.013 0.000 0.228 596 R C 0.507 176.832 176.300 0.041 0.000 1.110 596 R CA 1.480 57.600 56.100 0.034 0.000 0.973 596 R CB 0.122 30.441 30.300 0.033 0.000 0.869 596 R HN 0.369 nan 8.270 nan 0.000 0.440 597 D N -0.065 120.367 120.400 0.053 0.000 2.722 597 D HA 0.014 4.646 4.640 -0.013 0.000 0.239 597 D C 0.544 176.892 176.300 0.080 0.000 1.249 597 D CA 0.034 54.076 54.000 0.069 0.000 0.830 597 D CB 0.764 41.616 40.800 0.087 0.000 1.025 597 D HN -0.024 nan 8.370 nan 0.000 0.486 598 V N 0.271 120.224 119.914 0.064 0.000 3.129 598 V HA -0.100 4.012 4.120 -0.013 0.000 0.259 598 V C 1.302 177.456 176.094 0.100 0.000 1.116 598 V CA 0.863 63.215 62.300 0.087 0.000 1.127 598 V CB 0.013 31.878 31.823 0.070 0.000 0.742 598 V HN 0.209 nan 8.190 nan 0.000 0.474 599 L N -0.943 120.282 121.223 0.004 0.000 2.628 599 L HA 0.209 4.542 4.340 -0.013 0.000 0.229 599 L C 1.476 178.311 176.870 -0.058 0.000 1.137 599 L CA 0.675 55.421 54.840 -0.158 0.000 0.909 599 L CB -0.983 40.943 42.059 -0.222 0.000 1.137 599 L HN 0.419 nan 8.230 nan 0.000 0.470 600 c N -1.044 117.597 118.600 0.068 0.000 3.183 600 c HA 0.516 5.079 4.570 -0.013 0.000 0.285 600 c C 1.827 176.039 174.090 0.203 0.000 1.313 600 c CA -0.303 56.104 56.329 0.131 0.000 1.711 600 c CB -0.177 42.420 42.510 0.145 0.000 2.135 600 c HN 0.517 nan 8.230 nan 0.000 0.651 601 G N -0.769 108.155 108.800 0.206 0.000 3.137 601 G HA2 0.288 4.240 3.960 -0.013 0.000 0.163 601 G HA3 0.288 4.240 3.960 -0.013 0.000 0.163 601 G C -0.625 174.446 174.900 0.285 0.000 1.602 601 G CA -0.086 45.158 45.100 0.241 0.000 1.067 601 G HN 0.267 nan 8.290 nan 0.000 0.568 602 Y N 0.597 120.895 120.300 -0.003 0.000 2.650 602 Y HA 0.308 4.850 4.550 -0.013 0.000 0.331 602 Y C 0.413 176.200 175.900 -0.188 0.000 1.165 602 Y CA -1.011 56.852 58.100 -0.395 0.000 1.473 602 Y CB 0.483 38.688 38.460 -0.426 0.000 1.224 602 Y HN 0.234 nan 8.280 nan 0.000 0.533 603 L N 7.670 128.549 121.223 -0.573 0.000 2.410 603 L HA 0.269 4.602 4.340 -0.013 0.000 0.273 603 L C -1.268 175.245 176.870 -0.596 0.000 1.144 603 L CA 0.405 55.048 54.840 -0.327 0.000 0.863 603 L CB -0.100 41.833 42.059 -0.209 0.000 1.140 603 L HN 0.611 nan 8.230 nan 0.000 0.463 604 L N 5.952 126.928 121.223 -0.412 0.000 2.319 604 L HA 0.486 4.818 4.340 -0.013 0.000 0.281 604 L C -0.645 176.077 176.870 -0.246 0.000 1.005 604 L CA -0.526 54.007 54.840 -0.510 0.000 0.828 604 L CB 1.384 42.931 42.059 -0.854 0.000 1.227 604 L HN 0.683 nan 8.230 nan 0.000 0.415 605 c N 0.068 118.538 118.600 -0.217 0.000 2.505 605 c HA 0.628 5.190 4.570 -0.013 0.000 0.358 605 c C 1.641 175.642 174.090 -0.148 0.000 1.226 605 c CA -0.351 55.904 56.329 -0.123 0.000 1.900 605 c CB 1.644 44.096 42.510 -0.096 0.000 2.306 605 c HN 0.929 nan 8.230 nan 0.000 0.512 606 T N -0.218 114.279 114.554 -0.096 0.000 2.975 606 T HA -0.035 4.308 4.350 -0.013 0.000 0.220 606 T C 0.449 175.079 174.700 -0.118 0.000 1.011 606 T CA 0.780 62.827 62.100 -0.088 0.000 1.880 606 T CB -0.559 68.282 68.868 -0.044 0.000 1.348 606 T HN 0.562 nan 8.240 nan 0.000 0.415 607 N N 1.220 119.863 118.700 -0.096 0.000 2.602 607 N HA 0.418 5.150 4.740 -0.013 0.000 0.238 607 N C -1.097 174.325 175.510 -0.147 0.000 1.084 607 N CA -0.277 52.709 53.050 -0.106 0.000 0.952 607 N CB -0.464 37.985 38.487 -0.064 0.000 1.244 607 N HN 0.478 nan 8.380 nan 0.000 0.512 608 I N 1.049 121.470 120.570 -0.250 0.000 2.577 608 I HA 0.440 4.603 4.170 -0.013 0.000 0.300 608 I C 1.326 177.238 176.117 -0.341 0.000 0.990 608 I CA -0.437 60.610 61.300 -0.422 0.000 1.283 608 I CB 1.098 38.639 38.000 -0.765 0.000 1.411 608 I HN 0.448 nan 8.210 nan 0.000 0.515 609 G N 2.538 111.154 108.800 -0.307 0.000 2.531 609 G HA2 0.126 4.078 3.960 -0.013 0.000 0.253 609 G HA3 0.126 4.078 3.960 -0.013 0.000 0.253 609 G C 0.102 174.898 174.900 -0.174 0.000 1.439 609 G CA -0.334 44.703 45.100 -0.106 0.000 1.056 609 G HN 0.750 nan 8.290 nan 0.000 0.555 610 N N -1.324 117.407 118.700 0.053 0.000 2.184 610 N HA 0.129 4.862 4.740 -0.013 0.000 0.234 610 N C -0.744 174.933 175.510 0.279 0.000 1.282 610 N CA -0.111 53.007 53.050 0.114 0.000 0.877 610 N CB 1.468 39.981 38.487 0.045 0.000 1.184 610 N HN 0.313 nan 8.380 nan 0.000 0.510 611 I N 2.279 123.072 120.570 0.371 0.000 2.503 611 I HA 0.413 4.576 4.170 -0.013 0.000 0.282 611 I C -2.764 173.466 176.117 0.187 0.000 1.059 611 I CA -2.241 59.204 61.300 0.241 0.000 1.081 611 I CB 2.192 40.266 38.000 0.123 0.000 1.210 611 I HN -0.147 nan 8.210 nan 0.000 0.450 612 P HA 0.237 nan 4.420 nan 0.000 0.274 612 P C -0.002 177.127 177.300 -0.286 0.000 1.231 612 P CA -0.186 62.604 63.100 -0.516 0.000 0.790 612 P CB 0.957 32.159 31.700 -0.830 0.000 0.951 613 R N 0.655 120.960 120.500 -0.325 0.000 2.115 613 R HA 0.009 4.341 4.340 -0.013 0.000 0.230 613 R C 1.029 177.183 176.300 -0.244 0.000 1.111 613 R CA 1.142 57.102 56.100 -0.235 0.000 0.976 613 R CB -0.587 29.559 30.300 -0.256 0.000 0.870 613 R HN 0.538 nan 8.270 nan 0.000 0.445 614 L N -4.824 116.203 121.223 -0.326 0.000 2.341 614 L HA 0.800 5.133 4.340 -0.013 0.000 0.254 614 L C 0.186 176.927 176.870 -0.216 0.000 1.040 614 L CA -0.825 53.862 54.840 -0.255 0.000 0.837 614 L CB 1.756 43.624 42.059 -0.317 0.000 1.425 614 L HN 0.175 nan 8.230 nan 0.000 0.414 615 G N 0.678 109.402 108.800 -0.126 0.000 2.645 615 G HA2 -0.207 3.745 3.960 -0.013 0.000 0.239 615 G HA3 -0.207 3.745 3.960 -0.013 0.000 0.239 615 G C -0.690 174.176 174.900 -0.057 0.000 1.331 615 G CA 0.416 45.471 45.100 -0.076 0.000 0.890 615 G HN 1.220 nan 8.290 nan 0.000 0.572 616 E N -0.650 119.539 120.200 -0.018 0.000 2.191 616 E HA 0.484 4.826 4.350 -0.013 0.000 0.263 616 E C -0.495 176.133 176.600 0.047 0.000 0.881 616 E CA -1.026 55.382 56.400 0.013 0.000 0.757 616 E CB 1.304 31.023 29.700 0.031 0.000 1.147 616 E HN 0.772 nan 8.360 nan 0.000 0.414 617 L N 4.719 125.981 121.223 0.064 0.000 2.433 617 L HA 0.189 4.521 4.340 -0.013 0.000 0.275 617 L C -0.556 176.404 176.870 0.149 0.000 1.128 617 L CA 0.528 55.453 54.840 0.142 0.000 0.875 617 L CB 0.648 42.819 42.059 0.188 0.000 1.171 617 L HN 0.503 nan 8.230 nan 0.000 0.463 618 D N 4.648 125.163 120.400 0.192 0.000 2.557 618 D HA 0.573 5.205 4.640 -0.013 0.000 0.236 618 D C 0.439 176.843 176.300 0.174 0.000 1.154 618 D CA 1.094 55.191 54.000 0.162 0.000 0.985 618 D CB -0.027 40.867 40.800 0.157 0.000 1.010 618 D HN 0.928 nan 8.370 nan 0.000 0.516 619 G N 2.502 111.389 108.800 0.145 0.000 2.358 619 G HA2 -0.112 3.840 3.960 -0.013 0.000 0.198 619 G HA3 -0.112 3.840 3.960 -0.013 0.000 0.198 619 G C -0.849 174.133 174.900 0.136 0.000 1.220 619 G CA -0.757 44.424 45.100 0.134 0.000 1.187 619 G HN 0.380 nan 8.290 nan 0.000 0.544 620 E N -0.616 119.664 120.200 0.133 0.000 2.264 620 E HA 0.753 5.095 4.350 -0.013 0.000 0.260 620 E C -0.448 176.211 176.600 0.097 0.000 0.961 620 E CA -0.868 55.591 56.400 0.097 0.000 0.834 620 E CB 1.561 31.299 29.700 0.065 0.000 1.230 620 E HN 0.509 nan 8.360 nan 0.000 0.412 621 I N 1.047 121.637 120.570 0.033 0.000 2.441 621 I HA 0.120 4.282 4.170 -0.013 0.000 0.287 621 I C 0.150 176.248 176.117 -0.032 0.000 1.049 621 I CA 0.332 61.614 61.300 -0.031 0.000 1.381 621 I CB 1.132 39.052 38.000 -0.132 0.000 1.409 621 I HN 0.362 nan 8.210 nan 0.000 0.523 622 T N 5.264 119.804 114.554 -0.023 0.000 2.869 622 T HA 0.472 4.814 4.350 -0.013 0.000 0.295 622 T C -0.317 174.337 174.700 -0.077 0.000 0.987 622 T CA -0.354 61.727 62.100 -0.031 0.000 1.109 622 T CB 0.339 69.229 68.868 0.037 0.000 0.932 622 T HN 0.692 nan 8.240 nan 0.000 0.518 623 S N 1.809 117.463 115.700 -0.076 0.000 2.387 623 S HA 0.386 4.849 4.470 -0.013 0.000 0.211 623 S C -0.393 174.165 174.600 -0.070 0.000 1.055 623 S CA -0.985 57.164 58.200 -0.086 0.000 1.133 623 S CB 0.651 63.797 63.200 -0.090 0.000 1.235 623 S HN 0.516 nan 8.310 nan 0.000 0.425 624 T N 2.846 117.356 114.554 -0.073 0.000 2.936 624 T HA 0.744 5.087 4.350 -0.013 0.000 0.282 624 T C -0.852 173.819 174.700 -0.049 0.000 1.003 624 T CA -0.694 61.370 62.100 -0.060 0.000 1.005 624 T CB 1.094 69.921 68.868 -0.068 0.000 1.097 624 T HN 0.558 nan 8.240 nan 0.000 0.532 625 L N 2.302 123.507 121.223 -0.031 0.000 2.441 625 L HA 0.564 4.896 4.340 -0.013 0.000 0.270 625 L C -0.922 175.953 176.870 0.008 0.000 0.973 625 L CA -0.631 54.200 54.840 -0.015 0.000 0.842 625 L CB 1.540 43.589 42.059 -0.016 0.000 1.239 625 L HN 0.561 nan 8.230 nan 0.000 0.406 626 V N 2.911 122.846 119.914 0.035 0.000 2.513 626 V HA 0.812 4.925 4.120 -0.013 0.000 0.299 626 V C -0.066 176.078 176.094 0.084 0.000 1.035 626 V CA -0.968 61.385 62.300 0.088 0.000 0.889 626 V CB 1.562 33.490 31.823 0.175 0.000 0.988 626 V HN 0.493 nan 8.190 nan 0.000 0.440 627 V N 1.658 121.612 119.914 0.068 0.000 2.567 627 V HA 0.620 4.733 4.120 -0.013 0.000 0.289 627 V C -0.119 175.946 176.094 -0.048 0.000 1.049 627 V CA -0.374 61.932 62.300 0.010 0.000 0.969 627 V CB 1.231 33.055 31.823 0.002 0.000 0.995 627 V HN 1.072 nan 8.190 nan 0.000 0.471 628 Q N 3.388 123.113 119.800 -0.126 0.000 2.932 628 Q HA 0.262 4.594 4.340 -0.013 0.000 0.248 628 Q C 0.338 176.242 176.000 -0.159 0.000 0.982 628 Q CA -0.197 55.452 55.803 -0.258 0.000 0.730 628 Q CB 0.823 29.317 28.738 -0.407 0.000 1.249 628 Q HN 1.106 nan 8.270 nan 0.000 0.476 629 Q N -0.183 119.551 119.800 -0.110 0.000 2.397 629 Q HA -0.313 4.019 4.340 -0.013 0.000 0.253 629 Q C 0.323 176.289 176.000 -0.056 0.000 1.026 629 Q CA 1.526 57.286 55.803 -0.071 0.000 1.066 629 Q CB -1.966 26.729 28.738 -0.072 0.000 1.553 629 Q HN 0.877 nan 8.270 nan 0.000 0.538 630 G N -0.442 108.326 108.800 -0.054 0.000 2.935 630 G HA2 -0.100 3.852 3.960 -0.013 0.000 0.213 630 G HA3 -0.100 3.852 3.960 -0.013 0.000 0.213 630 G C -0.091 174.784 174.900 -0.041 0.000 0.984 630 G CA -0.241 44.834 45.100 -0.041 0.000 0.790 630 G HN 0.220 nan 8.290 nan 0.000 0.538 631 R N 2.097 122.564 120.500 -0.055 0.000 2.337 631 R HA 0.504 4.837 4.340 -0.013 0.000 0.319 631 R C -0.330 175.946 176.300 -0.040 0.000 0.954 631 R CA 0.022 56.094 56.100 -0.047 0.000 0.840 631 R CB 1.316 31.583 30.300 -0.055 0.000 1.164 631 R HN 0.275 nan 8.270 nan 0.000 0.472 632 T N 1.742 116.282 114.554 -0.024 0.000 2.729 632 T HA 0.384 4.726 4.350 -0.013 0.000 0.296 632 T C 0.310 175.006 174.700 -0.006 0.000 0.928 632 T CA -0.622 61.471 62.100 -0.012 0.000 1.045 632 T CB 0.463 69.324 68.868 -0.011 0.000 0.902 632 T HN 0.276 nan 8.240 nan 0.000 0.500 633 L N 3.437 124.666 121.223 0.009 0.000 2.309 633 L HA 0.505 4.838 4.340 -0.013 0.000 0.282 633 L C 0.391 177.260 176.870 -0.003 0.000 1.036 633 L CA -1.071 53.777 54.840 0.013 0.000 0.806 633 L CB 1.248 43.337 42.059 0.049 0.000 1.220 633 L HN 0.578 nan 8.230 nan 0.000 0.429 634 N N 1.766 120.453 118.700 -0.022 0.000 2.457 634 N HA 0.303 5.035 4.740 -0.013 0.000 0.250 634 N C -1.347 174.120 175.510 -0.072 0.000 0.982 634 N CA -0.392 52.630 53.050 -0.047 0.000 0.941 634 N CB 0.775 39.230 38.487 -0.052 0.000 1.120 634 N HN 0.513 nan 8.380 nan 0.000 0.505 635 c N 2.070 120.616 118.600 -0.090 0.000 2.264 635 c HA 0.707 5.269 4.570 -0.013 0.000 0.324 635 c C 0.186 174.183 174.090 -0.154 0.000 1.267 635 c CA -0.876 55.369 56.329 -0.140 0.000 1.618 635 c CB -0.460 41.957 42.510 -0.154 0.000 2.278 635 c HN 0.594 nan 8.230 nan 0.000 0.499 636 S N 0.991 116.571 115.700 -0.200 0.000 2.568 636 S HA 0.964 5.426 4.470 -0.013 0.000 0.293 636 S C 0.132 174.552 174.600 -0.298 0.000 1.089 636 S CA -0.427 57.639 58.200 -0.223 0.000 0.945 636 S CB 2.161 65.202 63.200 -0.265 0.000 1.077 636 S HN 1.124 nan 8.310 nan 0.000 0.485 637 G N -0.498 108.148 108.800 -0.257 0.000 2.827 637 G HA2 0.847 4.800 3.960 -0.013 0.000 0.296 637 G HA3 0.847 4.800 3.960 -0.013 0.000 0.296 637 G C -0.824 173.983 174.900 -0.154 0.000 1.362 637 G CA -0.402 44.486 45.100 -0.354 0.000 0.809 637 G HN 1.096 nan 8.290 nan 0.000 0.522 638 G N -1.495 107.283 108.800 -0.036 0.000 2.473 638 G HA2 0.469 4.421 3.960 -0.013 0.000 0.298 638 G HA3 0.469 4.421 3.960 -0.013 0.000 0.298 638 G C -1.790 173.192 174.900 0.137 0.000 1.575 638 G CA -0.774 44.454 45.100 0.214 0.000 0.846 638 G HN 0.649 nan 8.290 nan 0.000 0.585 639 H N 0.994 120.246 119.070 0.302 0.000 2.685 639 H HA 0.404 4.953 4.556 -0.013 0.000 0.286 639 H C -0.389 175.055 175.328 0.193 0.000 1.102 639 H CA -0.148 56.057 56.048 0.262 0.000 1.254 639 H CB 1.503 31.434 29.762 0.282 0.000 1.397 639 H HN 0.214 nan 8.280 nan 0.000 0.473 640 V N 5.603 125.634 119.914 0.194 0.000 2.350 640 V HA 0.140 4.253 4.120 -0.013 0.000 0.276 640 V C 0.295 176.447 176.094 0.097 0.000 1.028 640 V CA -0.809 61.533 62.300 0.069 0.000 0.860 640 V CB 1.164 32.914 31.823 -0.122 0.000 0.990 640 V HN 0.496 nan 8.190 nan 0.000 0.453 641 K N 5.302 125.758 120.400 0.094 0.000 2.159 641 K HA 0.576 4.888 4.320 -0.013 0.000 0.266 641 K C 0.059 176.694 176.600 0.058 0.000 0.975 641 K CA -0.468 55.878 56.287 0.098 0.000 0.865 641 K CB 2.809 35.371 32.500 0.103 0.000 1.087 641 K HN 0.455 nan 8.250 nan 0.000 0.446 642 L N 0.384 121.648 121.223 0.069 0.000 2.670 642 L HA 0.142 4.475 4.340 -0.013 0.000 0.177 642 L C 0.604 177.514 176.870 0.067 0.000 1.181 642 L CA 0.168 55.044 54.840 0.059 0.000 0.856 642 L CB 0.126 42.231 42.059 0.076 0.000 1.205 642 L HN 0.588 nan 8.230 nan 0.000 0.506 643 E N -0.002 120.251 120.200 0.088 0.000 2.280 643 E HA 0.031 4.373 4.350 -0.013 0.000 0.264 643 E C 0.375 177.019 176.600 0.075 0.000 1.064 643 E CA -0.003 56.447 56.400 0.083 0.000 0.900 643 E CB 1.371 31.136 29.700 0.109 0.000 1.123 643 E HN 0.078 nan 8.360 nan 0.000 0.418 644 E N 0.804 121.040 120.200 0.061 0.000 2.338 644 E HA -0.083 4.259 4.350 -0.013 0.000 0.197 644 E C 0.238 176.874 176.600 0.060 0.000 1.007 644 E CA 1.153 57.586 56.400 0.056 0.000 0.849 644 E CB 0.129 29.854 29.700 0.042 0.000 0.774 644 E HN 0.427 nan 8.360 nan 0.000 0.506 645 D N -0.761 119.678 120.400 0.065 0.000 2.490 645 D HA 0.015 4.647 4.640 -0.013 0.000 0.244 645 D C 0.179 176.525 176.300 0.077 0.000 0.979 645 D CA 0.227 54.263 54.000 0.060 0.000 0.924 645 D CB 0.088 40.918 40.800 0.049 0.000 1.075 645 D HN -0.064 nan 8.370 nan 0.000 0.488 646 V N 2.021 121.989 119.914 0.090 0.000 2.488 646 V HA 0.246 4.358 4.120 -0.013 0.000 0.277 646 V C -0.334 175.843 176.094 0.138 0.000 1.046 646 V CA -0.391 61.972 62.300 0.105 0.000 0.986 646 V CB 1.093 32.977 31.823 0.102 0.000 0.989 646 V HN 0.025 nan 8.190 nan 0.000 0.475 647 D N 4.644 125.154 120.400 0.182 0.000 2.549 647 D HA 0.429 5.061 4.640 -0.013 0.000 0.251 647 D C -0.548 175.914 176.300 0.269 0.000 1.153 647 D CA -0.429 53.721 54.000 0.249 0.000 0.861 647 D CB 1.188 42.202 40.800 0.357 0.000 1.207 647 D HN 0.413 nan 8.370 nan 0.000 0.543 648 L N 3.425 124.761 121.223 0.188 0.000 2.349 648 L HA 0.607 4.940 4.340 -0.013 0.000 0.275 648 L C 1.571 178.506 176.870 0.109 0.000 1.115 648 L CA 0.145 55.067 54.840 0.137 0.000 0.820 648 L CB 1.332 43.427 42.059 0.059 0.000 1.135 648 L HN 0.864 nan 8.230 nan 0.000 0.445 649 G N 1.566 110.388 108.800 0.036 0.000 2.318 649 G HA2 -0.182 3.770 3.960 -0.013 0.000 0.172 649 G HA3 -0.182 3.770 3.960 -0.013 0.000 0.172 649 G C -0.480 174.163 174.900 -0.428 0.000 1.002 649 G CA -0.656 44.328 45.100 -0.194 0.000 0.697 649 G HN 0.442 nan 8.290 nan 0.000 0.483 650 Y N 0.272 120.592 120.300 0.034 0.000 2.468 650 Y HA 0.576 5.118 4.550 -0.013 0.000 0.342 650 Y C 0.825 176.774 175.900 0.081 0.000 1.021 650 Y CA -1.013 57.118 58.100 0.053 0.000 1.079 650 Y CB 2.200 40.707 38.460 0.079 0.000 1.226 650 Y HN 0.029 nan 8.280 nan 0.000 0.460 651 V N 2.891 122.941 119.914 0.225 0.000 2.475 651 V HA -0.111 4.002 4.120 -0.013 0.000 0.292 651 V C 0.447 176.645 176.094 0.173 0.000 1.003 651 V CA 0.028 62.424 62.300 0.161 0.000 1.120 651 V CB -0.024 31.876 31.823 0.127 0.000 0.937 651 V HN 0.730 nan 8.190 nan 0.000 0.476 652 E N 4.231 124.495 120.200 0.107 0.000 2.452 652 E HA -0.028 4.314 4.350 -0.013 0.000 0.261 652 E C -0.225 176.393 176.600 0.029 0.000 0.987 652 E CA -0.668 55.769 56.400 0.062 0.000 0.926 652 E CB 0.460 30.166 29.700 0.009 0.000 0.934 652 E HN 0.651 nan 8.360 nan 0.000 0.452 653 D N 2.956 123.360 120.400 0.007 0.000 2.458 653 D HA 0.143 4.775 4.640 -0.013 0.000 0.243 653 D C 0.890 177.136 176.300 -0.090 0.000 1.146 653 D CA 1.509 55.516 54.000 0.011 0.000 0.877 653 D CB 1.108 41.898 40.800 -0.017 0.000 1.176 653 D HN 0.769 nan 8.370 nan 0.000 0.461 654 G N 1.952 110.782 108.800 0.050 0.000 2.218 654 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.216 654 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.216 654 G C 0.524 175.433 174.900 0.015 0.000 0.994 654 G CA 0.061 45.110 45.100 -0.085 0.000 0.637 654 G HN 0.563 nan 8.290 nan 0.000 0.505 655 T N 3.741 118.301 114.554 0.009 0.000 2.901 655 T HA 0.477 4.819 4.350 -0.013 0.000 0.301 655 T C -2.236 172.476 174.700 0.019 0.000 1.012 655 T CA -0.424 61.689 62.100 0.021 0.000 1.135 655 T CB 1.556 70.428 68.868 0.007 0.000 0.936 655 T HN 0.106 nan 8.240 nan 0.000 0.539 656 P HA 0.120 nan 4.420 nan 0.000 0.267 656 P C 0.471 177.760 177.300 -0.019 0.000 1.205 656 P CA -0.328 62.769 63.100 -0.004 0.000 0.765 656 P CB 0.119 31.814 31.700 -0.007 0.000 0.828 657 c N 1.984 120.578 118.600 -0.010 0.000 3.255 657 c HA 0.786 5.349 4.570 -0.013 0.000 0.282 657 c C 0.702 174.783 174.090 -0.014 0.000 1.441 657 c CA 0.000 56.317 56.329 -0.020 0.000 1.785 657 c CB -0.681 41.831 42.510 0.003 0.000 2.583 657 c HN 0.664 nan 8.230 nan 0.000 0.615 658 G N 0.494 109.288 108.800 -0.010 0.000 2.341 658 G HA2 0.443 4.395 3.960 -0.013 0.000 0.293 658 G HA3 0.443 4.395 3.960 -0.013 0.000 0.293 658 G C -3.539 171.358 174.900 -0.005 0.000 1.298 658 G CA -0.748 44.348 45.100 -0.006 0.000 0.868 658 G HN -0.048 nan 8.290 nan 0.000 0.540 659 P HA 0.454 nan 4.420 nan 0.000 0.270 659 P C -0.339 176.958 177.300 -0.005 0.000 1.242 659 P CA 0.388 63.485 63.100 -0.006 0.000 0.768 659 P CB 0.866 32.564 31.700 -0.004 0.000 0.820 660 Q N 0.498 120.291 119.800 -0.011 0.000 2.480 660 Q HA -0.197 4.135 4.340 -0.013 0.000 0.265 660 Q C -0.448 175.550 176.000 -0.004 0.000 1.072 660 Q CA 1.480 57.276 55.803 -0.012 0.000 1.018 660 Q CB -1.975 26.758 28.738 -0.008 0.000 1.433 660 Q HN 0.576 nan 8.270 nan 0.000 0.513 661 M N -0.375 119.222 119.600 -0.004 0.000 2.386 661 M HA 0.631 5.103 4.480 -0.013 0.000 0.293 661 M C -0.554 175.750 176.300 0.008 0.000 1.120 661 M CA -0.359 54.950 55.300 0.015 0.000 0.909 661 M CB 2.102 34.718 32.600 0.026 0.000 1.661 661 M HN 0.112 nan 8.290 nan 0.000 0.452 662 M N 0.645 120.267 119.600 0.036 0.000 2.727 662 M HA 0.528 5.000 4.480 -0.013 0.000 0.300 662 M C -1.124 175.289 176.300 0.188 0.000 1.246 662 M CA -0.685 54.638 55.300 0.039 0.000 0.835 662 M CB 2.645 35.108 32.600 -0.229 0.000 1.755 662 M HN 0.636 nan 8.290 nan 0.000 0.473 663 c N 2.138 120.847 118.600 0.181 0.000 2.452 663 c HA 0.664 5.226 4.570 -0.013 0.000 0.379 663 c C -0.356 173.889 174.090 0.259 0.000 1.275 663 c CA -0.609 55.833 56.329 0.188 0.000 2.056 663 c CB -0.236 42.354 42.510 0.132 0.000 2.506 663 c HN 0.652 nan 8.230 nan 0.000 0.560 664 L N 3.212 124.518 121.223 0.139 0.000 2.580 664 L HA 0.303 4.635 4.340 -0.013 0.000 0.266 664 L C 0.100 176.928 176.870 -0.069 0.000 0.955 664 L CA 0.036 54.869 54.840 -0.012 0.000 0.886 664 L CB 1.060 42.984 42.059 -0.226 0.000 1.263 664 L HN 0.991 nan 8.230 nan 0.000 0.406 665 E N 4.736 124.854 120.200 -0.136 0.000 2.252 665 E HA -0.252 4.091 4.350 -0.013 0.000 0.218 665 E C -0.007 176.454 176.600 -0.231 0.000 1.253 665 E CA 1.298 57.519 56.400 -0.297 0.000 0.705 665 E CB -1.070 28.492 29.700 -0.229 0.000 1.172 665 E HN 0.990 nan 8.360 nan 0.000 0.369 666 H N -2.561 116.528 119.070 0.032 0.000 2.899 666 H HA -0.214 4.334 4.556 -0.013 0.000 0.282 666 H C 0.065 175.429 175.328 0.060 0.000 1.198 666 H CA 1.082 57.169 56.048 0.065 0.000 1.140 666 H CB -0.889 28.903 29.762 0.051 0.000 1.317 666 H HN 0.313 nan 8.280 nan 0.000 0.375 667 R N 0.213 120.794 120.500 0.135 0.000 2.628 667 R HA 0.414 4.746 4.340 -0.013 0.000 0.288 667 R C -0.809 175.546 176.300 0.092 0.000 0.980 667 R CA -0.647 55.508 56.100 0.092 0.000 0.891 667 R CB 2.173 32.501 30.300 0.046 0.000 1.188 667 R HN 0.253 nan 8.270 nan 0.000 0.450 668 c N 6.301 124.950 118.600 0.082 0.000 2.383 668 c HA 0.437 5.000 4.570 -0.013 0.000 0.350 668 c C -0.202 173.936 174.090 0.079 0.000 1.173 668 c CA -0.331 56.046 56.329 0.081 0.000 1.645 668 c CB -1.563 40.981 42.510 0.057 0.000 2.221 668 c HN 0.580 nan 8.230 nan 0.000 0.528 669 L N 7.469 128.762 121.223 0.116 0.000 2.319 669 L HA 0.585 4.917 4.340 -0.013 0.000 0.267 669 L C -2.149 174.802 176.870 0.136 0.000 1.011 669 L CA -2.126 52.781 54.840 0.112 0.000 0.818 669 L CB 1.625 43.751 42.059 0.112 0.000 1.316 669 L HN 0.305 nan 8.230 nan 0.000 0.432 670 P HA -0.001 nan 4.420 nan 0.000 0.272 670 P C 0.932 178.301 177.300 0.114 0.000 1.230 670 P CA -0.483 62.662 63.100 0.075 0.000 0.788 670 P CB 0.580 32.307 31.700 0.045 0.000 0.949 671 V N -0.612 119.332 119.914 0.050 0.000 2.568 671 V HA -0.250 3.862 4.120 -0.013 0.000 0.253 671 V C 1.944 178.059 176.094 0.035 0.000 1.072 671 V CA 2.067 64.371 62.300 0.007 0.000 1.084 671 V CB -2.225 29.598 31.823 0.001 0.000 0.676 671 V HN 0.538 nan 8.190 nan 0.000 0.469 672 A N 0.517 123.363 122.820 0.044 0.000 2.015 672 A HA -0.090 4.223 4.320 -0.013 0.000 0.219 672 A C 2.315 179.906 177.584 0.011 0.000 1.163 672 A CA 1.820 53.868 52.037 0.018 0.000 0.646 672 A CB -0.808 18.199 19.000 0.011 0.000 0.806 672 A HN 0.592 nan 8.150 nan 0.000 0.448 673 S N -1.006 114.727 115.700 0.055 0.000 2.595 673 S HA 0.042 4.504 4.470 -0.013 0.000 0.235 673 S C 0.767 175.251 174.600 -0.193 0.000 0.974 673 S CA 0.644 58.819 58.200 -0.042 0.000 0.942 673 S CB -0.427 62.749 63.200 -0.040 0.000 0.766 673 S HN 0.569 nan 8.310 nan 0.000 0.536 674 F N 1.282 121.060 119.950 -0.287 0.000 2.717 674 F HA 0.268 4.787 4.527 -0.013 0.000 0.297 674 F C 0.523 176.063 175.800 -0.433 0.000 1.113 674 F CA -0.558 57.177 58.000 -0.443 0.000 1.319 674 F CB -0.147 38.339 39.000 -0.855 0.000 1.097 674 F HN 0.016 nan 8.300 nan 0.000 0.595 675 N N 1.415 120.027 118.700 -0.148 0.000 2.669 675 N HA -0.270 4.463 4.740 -0.013 0.000 0.266 675 N C -0.531 174.987 175.510 0.013 0.000 1.024 675 N CA 0.654 53.667 53.050 -0.062 0.000 0.766 675 N CB -2.018 36.444 38.487 -0.041 0.000 0.898 675 N HN 0.257 nan 8.380 nan 0.000 0.548 676 F N 0.503 120.494 119.950 0.069 0.000 2.518 676 F HA 0.039 4.558 4.527 -0.013 0.000 0.359 676 F C 1.597 177.396 175.800 -0.003 0.000 1.118 676 F CA -0.542 57.472 58.000 0.025 0.000 1.287 676 F CB 0.590 39.571 39.000 -0.032 0.000 1.132 676 F HN 0.003 nan 8.300 nan 0.000 0.587 677 S N 1.235 117.063 115.700 0.213 0.000 2.600 677 S HA 0.474 4.936 4.470 -0.013 0.000 0.265 677 S C -0.153 174.477 174.600 0.050 0.000 1.325 677 S CA -0.825 57.432 58.200 0.095 0.000 1.002 677 S CB 1.242 64.481 63.200 0.065 0.000 0.921 677 S HN 0.612 nan 8.310 nan 0.000 0.554 678 T N -0.160 114.406 114.554 0.020 0.000 2.883 678 T HA 0.447 4.790 4.350 -0.013 0.000 0.296 678 T C -0.138 174.556 174.700 -0.010 0.000 1.117 678 T CA -0.686 61.410 62.100 -0.007 0.000 1.006 678 T CB 0.714 69.575 68.868 -0.011 0.000 1.191 678 T HN 0.665 nan 8.240 nan 0.000 0.508 679 c N 1.114 119.704 118.600 -0.017 0.000 2.553 679 c HA 0.498 5.060 4.570 -0.013 0.000 0.345 679 c C 0.731 174.813 174.090 -0.013 0.000 1.369 679 c CA -0.845 55.476 56.329 -0.013 0.000 2.447 679 c CB -0.538 41.965 42.510 -0.011 0.000 2.358 679 c HN 0.705 nan 8.230 nan 0.000 0.676 680 L N 1.848 123.065 121.223 -0.010 0.000 2.380 680 L HA 0.398 4.730 4.340 -0.013 0.000 0.273 680 L C 0.385 177.247 176.870 -0.014 0.000 1.138 680 L CA 0.755 55.590 54.840 -0.009 0.000 0.832 680 L CB 0.596 42.653 42.059 -0.003 0.000 1.124 680 L HN 0.681 nan 8.230 nan 0.000 0.454 681 S N 0.476 116.167 115.700 -0.015 0.000 2.572 681 S HA 0.387 4.849 4.470 -0.013 0.000 0.274 681 S C -0.037 174.553 174.600 -0.016 0.000 1.150 681 S CA -0.590 57.596 58.200 -0.023 0.000 0.944 681 S CB 1.680 64.860 63.200 -0.033 0.000 1.071 681 S HN 0.534 nan 8.310 nan 0.000 0.479 682 S N 3.275 118.966 115.700 -0.016 0.000 2.575 682 S HA 0.335 4.798 4.470 -0.013 0.000 0.237 682 S C -0.354 174.240 174.600 -0.011 0.000 0.975 682 S CA -0.379 57.818 58.200 -0.004 0.000 0.960 682 S CB 0.090 63.298 63.200 0.014 0.000 0.822 682 S HN 0.463 nan 8.310 nan 0.000 0.472 683 K N 1.956 122.339 120.400 -0.027 0.000 2.443 683 K HA 0.283 4.595 4.320 -0.013 0.000 0.252 683 K C -0.547 176.035 176.600 -0.030 0.000 0.933 683 K CA -0.434 55.835 56.287 -0.031 0.000 0.792 683 K CB 1.891 34.360 32.500 -0.052 0.000 1.185 683 K HN 0.212 nan 8.250 nan 0.000 0.425 684 E N 0.671 120.858 120.200 -0.023 0.000 2.406 684 E HA 0.121 4.464 4.350 -0.013 0.000 0.258 684 E C 0.400 176.984 176.600 -0.027 0.000 1.043 684 E CA 0.712 57.099 56.400 -0.021 0.000 0.929 684 E CB 0.040 29.731 29.700 -0.015 0.000 0.969 684 E HN 0.757 nan 8.360 nan 0.000 0.462 685 G N 3.541 112.324 108.800 -0.028 0.000 2.198 685 G HA2 -0.253 3.699 3.960 -0.013 0.000 0.257 685 G HA3 -0.253 3.699 3.960 -0.013 0.000 0.257 685 G C 0.028 174.903 174.900 -0.042 0.000 1.042 685 G CA 0.503 45.584 45.100 -0.032 0.000 0.791 685 G HN 0.772 nan 8.290 nan 0.000 0.502 686 T N -2.411 112.115 114.554 -0.047 0.000 2.906 686 T HA 0.749 5.092 4.350 -0.013 0.000 0.295 686 T C -0.315 174.349 174.700 -0.060 0.000 1.061 686 T CA -1.207 60.858 62.100 -0.059 0.000 1.000 686 T CB 2.476 71.300 68.868 -0.072 0.000 1.103 686 T HN 0.344 nan 8.240 nan 0.000 0.486 687 I N 1.564 122.097 120.570 -0.062 0.000 2.315 687 I HA 0.277 4.440 4.170 -0.013 0.000 0.291 687 I C 0.575 176.662 176.117 -0.051 0.000 1.006 687 I CA -0.532 60.737 61.300 -0.052 0.000 1.265 687 I CB 0.195 38.169 38.000 -0.042 0.000 1.387 687 I HN 1.087 nan 8.210 nan 0.000 0.475 688 c N 4.802 123.374 118.600 -0.047 0.000 4.209 688 c HA -0.184 4.378 4.570 -0.013 0.000 0.305 688 c C 1.493 175.521 174.090 -0.104 0.000 1.339 688 c CA 0.667 56.962 56.329 -0.056 0.000 2.062 688 c CB -2.987 39.496 42.510 -0.045 0.000 1.307 688 c HN 1.018 nan 8.230 nan 0.000 0.706 689 S N -2.875 112.766 115.700 -0.099 0.000 3.257 689 S HA -0.255 4.208 4.470 -0.013 0.000 0.300 689 S C 1.606 176.080 174.600 -0.210 0.000 1.275 689 S CA 1.864 59.982 58.200 -0.136 0.000 1.023 689 S CB -1.556 61.563 63.200 -0.134 0.000 1.180 689 S HN 2.646 nan 8.310 nan 0.000 0.660 690 G N 0.806 109.497 108.800 -0.181 0.000 2.143 690 G HA2 -0.300 3.652 3.960 -0.013 0.000 0.249 690 G HA3 -0.300 3.652 3.960 -0.013 0.000 0.249 690 G C 0.026 174.757 174.900 -0.282 0.000 0.981 690 G CA 0.291 45.276 45.100 -0.190 0.000 0.665 690 G HN 0.629 nan 8.290 nan 0.000 0.528 691 N N 0.362 118.847 118.700 -0.358 0.000 2.377 691 N HA 0.456 5.188 4.740 -0.013 0.000 0.259 691 N C 0.601 175.976 175.510 -0.224 0.000 1.332 691 N CA 0.712 53.475 53.050 -0.478 0.000 0.877 691 N CB 1.408 39.189 38.487 -1.177 0.000 1.299 691 N HN 0.978 nan 8.380 nan 0.000 0.501 692 G N -0.563 108.161 108.800 -0.126 0.000 2.506 692 G HA2 0.429 4.381 3.960 -0.013 0.000 0.292 692 G HA3 0.429 4.381 3.960 -0.013 0.000 0.292 692 G C -1.748 173.135 174.900 -0.028 0.000 1.425 692 G CA -0.358 44.707 45.100 -0.058 0.000 0.788 692 G HN -0.097 nan 8.290 nan 0.000 0.490 693 V N -0.308 119.587 119.914 -0.031 0.000 2.513 693 V HA 0.456 4.568 4.120 -0.013 0.000 0.299 693 V C 0.186 176.279 176.094 -0.001 0.000 1.035 693 V CA -0.847 61.439 62.300 -0.024 0.000 0.889 693 V CB 1.508 33.237 31.823 -0.156 0.000 0.988 693 V HN 0.952 nan 8.190 nan 0.000 0.440 694 c N 5.589 124.256 118.600 0.112 0.000 2.442 694 c HA 0.497 5.059 4.570 -0.013 0.000 0.362 694 c C 1.294 175.400 174.090 0.027 0.000 1.242 694 c CA -0.197 56.177 56.329 0.076 0.000 1.741 694 c CB -0.861 41.711 42.510 0.104 0.000 2.378 694 c HN 1.101 nan 8.230 nan 0.000 0.549 695 S N 5.274 120.944 115.700 -0.049 0.000 2.624 695 S HA 0.132 4.594 4.470 -0.013 0.000 0.263 695 S C 1.379 175.907 174.600 -0.120 0.000 1.287 695 S CA 0.045 58.176 58.200 -0.114 0.000 0.990 695 S CB 0.599 63.720 63.200 -0.132 0.000 0.950 695 S HN 0.879 nan 8.310 nan 0.000 0.561 696 N N 0.430 118.994 118.700 -0.227 0.000 2.453 696 N HA -0.146 4.586 4.740 -0.013 0.000 0.183 696 N C 0.771 176.204 175.510 -0.129 0.000 1.041 696 N CA 0.902 53.829 53.050 -0.204 0.000 0.900 696 N CB -0.446 37.786 38.487 -0.424 0.000 0.961 696 N HN 0.819 nan 8.380 nan 0.000 0.443 697 E N 0.742 120.865 120.200 -0.129 0.000 2.502 697 E HA 0.135 4.477 4.350 -0.013 0.000 0.194 697 E C 0.098 176.667 176.600 -0.051 0.000 1.062 697 E CA -0.209 56.145 56.400 -0.077 0.000 0.867 697 E CB -0.035 29.619 29.700 -0.076 0.000 0.888 697 E HN 0.261 nan 8.360 nan 0.000 0.510 698 L N 0.802 121.994 121.223 -0.052 0.000 3.608 698 L HA -0.261 4.071 4.340 -0.013 0.000 0.422 698 L C -0.434 176.419 176.870 -0.029 0.000 1.260 698 L CA 0.856 55.676 54.840 -0.033 0.000 0.889 698 L CB -1.272 40.775 42.059 -0.020 0.000 1.821 698 L HN 0.095 nan 8.230 nan 0.000 0.884 699 K N -0.684 119.693 120.400 -0.038 0.000 2.375 699 K HA 0.564 4.876 4.320 -0.013 0.000 0.249 699 K C -0.441 176.140 176.600 -0.031 0.000 0.942 699 K CA -0.833 55.434 56.287 -0.032 0.000 0.806 699 K CB 2.303 34.781 32.500 -0.038 0.000 1.227 699 K HN 0.023 nan 8.250 nan 0.000 0.430 700 c N 2.557 121.144 118.600 -0.021 0.000 2.464 700 c HA 0.186 4.748 4.570 -0.013 0.000 0.370 700 c C 0.370 174.448 174.090 -0.020 0.000 1.267 700 c CA -0.716 55.602 56.329 -0.017 0.000 1.781 700 c CB -0.566 41.939 42.510 -0.009 0.000 2.431 700 c HN 0.404 nan 8.230 nan 0.000 0.556 701 V N 5.239 125.134 119.914 -0.031 0.000 2.304 701 V HA 0.135 4.247 4.120 -0.013 0.000 0.262 701 V C 0.546 176.630 176.094 -0.016 0.000 1.061 701 V CA -0.275 62.005 62.300 -0.034 0.000 0.872 701 V CB -0.297 31.489 31.823 -0.061 0.000 1.077 701 V HN 1.057 nan 8.190 nan 0.000 0.480 702 c N 5.176 123.786 118.600 0.017 0.000 2.657 702 c HA 0.242 4.804 4.570 -0.013 0.000 0.404 702 c C 1.176 175.309 174.090 0.072 0.000 1.291 702 c CA -0.869 55.496 56.329 0.060 0.000 2.218 702 c CB -0.362 42.230 42.510 0.136 0.000 2.687 702 c HN 0.797 nan 8.230 nan 0.000 0.634 703 N N 1.193 119.958 118.700 0.107 0.000 2.294 703 N HA 0.166 4.898 4.740 -0.013 0.000 0.248 703 N C 0.116 175.728 175.510 0.170 0.000 1.300 703 N CA -0.304 52.821 53.050 0.125 0.000 0.925 703 N CB 0.255 38.831 38.487 0.149 0.000 1.188 703 N HN 0.672 nan 8.380 nan 0.000 0.512 704 R N 0.294 120.835 120.500 0.068 0.000 2.640 704 R HA -0.006 4.327 4.340 -0.013 0.000 0.270 704 R C -0.388 175.838 176.300 -0.124 0.000 1.024 704 R CA 0.085 56.112 56.100 -0.122 0.000 1.085 704 R CB -0.074 30.013 30.300 -0.355 0.000 0.963 704 R HN 0.623 nan 8.270 nan 0.000 0.426 705 H N -1.069 117.963 119.070 -0.063 0.000 3.641 705 H HA -0.173 4.376 4.556 -0.013 0.000 0.193 705 H C -1.140 173.813 175.328 -0.625 0.000 1.013 705 H CA 1.327 57.045 56.048 -0.551 0.000 1.212 705 H CB -1.818 27.505 29.762 -0.732 0.000 1.089 705 H HN 0.735 nan 8.280 nan 0.000 0.339 706 W N 1.305 122.617 121.300 0.021 0.000 2.529 706 W HA 0.617 5.269 4.660 -0.013 0.000 0.321 706 W C 0.801 177.350 176.519 0.051 0.000 1.047 706 W CA -0.729 56.654 57.345 0.063 0.000 1.216 706 W CB 1.111 30.632 29.460 0.102 0.000 1.357 706 W HN 0.118 nan 8.180 nan 0.000 0.489 707 I N 1.099 121.832 120.570 0.272 0.000 3.206 707 I HA 1.050 5.212 4.170 -0.013 0.000 0.313 707 I C 0.403 176.603 176.117 0.139 0.000 1.103 707 I CA -1.202 60.178 61.300 0.133 0.000 0.985 707 I CB 2.119 40.106 38.000 -0.021 0.000 1.240 707 I HN 0.669 nan 8.210 nan 0.000 0.464 708 G N 1.746 110.582 108.800 0.062 0.000 2.587 708 G HA2 -0.095 3.858 3.960 -0.013 0.000 0.686 708 G HA3 -0.095 3.858 3.960 -0.013 0.000 0.686 708 G C 0.142 175.067 174.900 0.041 0.000 1.236 708 G CA -0.162 44.970 45.100 0.054 0.000 0.820 708 G HN 1.446 nan 8.290 nan 0.000 0.645 709 S N -0.922 114.792 115.700 0.024 0.000 2.507 709 S HA 0.017 4.480 4.470 -0.013 0.000 0.235 709 S C 1.304 175.912 174.600 0.014 0.000 0.988 709 S CA 1.876 60.084 58.200 0.012 0.000 0.944 709 S CB 0.019 63.222 63.200 0.005 0.000 0.762 709 S HN 1.184 nan 8.310 nan 0.000 0.526 710 D N -1.000 119.416 120.400 0.026 0.000 2.469 710 D HA 0.145 4.778 4.640 -0.013 0.000 0.213 710 D C 0.408 176.716 176.300 0.015 0.000 1.135 710 D CA -0.138 53.871 54.000 0.015 0.000 0.834 710 D CB -1.133 39.677 40.800 0.017 0.000 1.009 710 D HN 0.342 nan 8.370 nan 0.000 0.507 711 c N 1.127 119.761 118.600 0.057 0.000 4.365 711 c HA -0.174 4.388 4.570 -0.013 0.000 0.299 711 c C 1.389 175.546 174.090 0.111 0.000 1.409 711 c CA 0.688 57.077 56.329 0.100 0.000 2.007 711 c CB -3.192 39.316 42.510 -0.003 0.000 1.264 711 c HN 0.640 nan 8.230 nan 0.000 0.777 712 N N -0.675 118.135 118.700 0.183 0.000 2.356 712 N HA -0.026 4.706 4.740 -0.013 0.000 0.178 712 N C 0.158 175.971 175.510 0.504 0.000 1.075 712 N CA 0.533 53.712 53.050 0.215 0.000 0.889 712 N CB 0.400 38.957 38.487 0.117 0.000 0.999 712 N HN 0.642 nan 8.380 nan 0.000 0.464 713 T N 0.559 115.409 114.554 0.492 0.000 2.767 713 T HA 0.131 4.473 4.350 -0.013 0.000 0.288 713 T C -0.950 173.933 174.700 0.305 0.000 0.963 713 T CA -0.265 62.069 62.100 0.390 0.000 1.019 713 T CB 1.015 70.023 68.868 0.233 0.000 0.923 713 T HN 0.039 nan 8.240 nan 0.000 0.468 714 Y N 3.562 123.749 120.300 -0.189 0.000 2.404 714 Y HA 0.478 5.021 4.550 -0.013 0.000 0.344 714 Y C -0.885 174.841 175.900 -0.290 0.000 0.995 714 Y CA -1.335 56.312 58.100 -0.755 0.000 1.201 714 Y CB 0.280 38.162 38.460 -0.964 0.000 1.151 714 Y HN 0.662 nan 8.280 nan 0.000 0.517 715 F N 9.772 129.225 119.950 -0.828 0.000 2.959 715 F HA 0.430 4.950 4.527 -0.013 0.000 0.379 715 F C -2.620 172.719 175.800 -0.767 0.000 1.215 715 F CA -2.214 55.453 58.000 -0.555 0.000 1.190 715 F CB 0.953 39.801 39.000 -0.252 0.000 1.574 715 F HN 0.359 nan 8.300 nan 0.000 0.575 716 P HA 0.249 nan 4.420 nan 0.000 0.277 716 P C -0.806 176.139 177.300 -0.591 0.000 1.240 716 P CA 0.060 62.590 63.100 -0.951 0.000 0.798 716 P CB 1.236 32.322 31.700 -1.024 0.000 0.979 717 H N -1.775 117.275 119.070 -0.034 0.000 3.680 717 H HA 0.311 4.859 4.556 -0.013 0.000 0.260 717 H C 0.322 175.666 175.328 0.027 0.000 1.183 717 H CA -0.709 55.358 56.048 0.033 0.000 1.159 717 H CB -0.290 29.547 29.762 0.125 0.000 1.567 717 H HN 0.256 nan 8.280 nan 0.000 0.648 718 N N 0.000 118.816 118.700 0.193 0.000 1.763 718 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 718 N CA 0.000 53.142 53.050 0.153 0.000 0.885 718 N CB 0.000 38.526 38.487 0.065 0.000 1.341 718 N HN 0.000 nan 8.380 nan 0.000 0.667