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 2fyt_1_A DATA FIRST_RESID 238 DATA SEQUENCE FSSYGHYGIH EEMLKDKIRT ESYRDFIYQN PHIFKDKVVL DVGCGTGILS DATA SEQUENCE MFAAKAGAKK VLGVDQSEIL YQAMDIIRLN KLEDTITLIK GKIEEVHLPV DATA SEQUENCE EKVDVIISEW MGYFLLFESM LDSVLYAKNK YLAKGGSVYP DICTISLVAV DATA SEQUENCE SDVNKHADRI AFWDDVYGFK MSCMKKAVIP EAVVEVLDPK TLISEPCGIK DATA SEQUENCE HIDCHTTSIS DLEFSSDFTL KITRTSMCTA IAGYFDIYFE KNCHNRVVFS DATA SEQUENCE TGPQSTKTHW KQTVFLLEKP FSVKAGEALK GKVTVHKNKK DPRSLTVTLT DATA SEQUENCE LNNSTQTYGL Q 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 238 F HA 0.000 nan 4.527 nan 0.000 0.279 238 F C 0.000 175.905 175.800 0.176 0.000 0.967 238 F CA 0.000 58.136 58.000 0.227 0.000 1.383 238 F CB 0.000 nan 39.000 nan 0.000 1.145 239 S N 0.362 116.131 115.700 0.114 0.000 2.383 239 S HA -0.161 4.306 4.470 -0.004 0.000 0.229 239 S C 2.601 177.284 174.600 0.139 0.000 1.030 239 S CA 2.154 60.429 58.200 0.126 0.000 1.002 239 S CB -0.283 62.975 63.200 0.098 0.000 0.829 239 S HN 1.501 nan 8.310 nan 0.000 0.467 240 S N 0.468 116.172 115.700 0.006 0.000 2.383 240 S HA -0.162 4.305 4.470 -0.004 0.000 0.229 240 S C 1.507 176.011 174.600 -0.160 0.000 1.030 240 S CA 1.169 59.262 58.200 -0.178 0.000 1.002 240 S CB -0.895 62.116 63.200 -0.316 0.000 0.829 240 S HN 0.636 nan 8.310 nan 0.000 0.467 241 Y N 2.175 122.510 120.300 0.058 0.000 2.578 241 Y HA 0.270 4.818 4.550 -0.004 0.000 0.297 241 Y C 2.488 178.546 175.900 0.263 0.000 1.176 241 Y CA 0.106 58.266 58.100 0.101 0.000 1.315 241 Y CB -0.432 38.067 38.460 0.065 0.000 1.031 241 Y HN 0.471 nan 8.280 nan 0.000 0.524 242 G N -1.655 107.331 108.800 0.310 0.000 2.712 242 G HA2 -0.088 3.869 3.960 -0.004 0.000 0.212 242 G HA3 -0.088 3.869 3.960 -0.004 0.000 0.212 242 G C -0.126 174.873 174.900 0.166 0.000 1.142 242 G CA 0.078 45.306 45.100 0.213 0.000 0.789 242 G HN 0.289 nan 8.290 nan 0.000 0.535 243 H N -1.513 117.614 119.070 0.095 0.000 2.472 243 H HA 0.328 4.881 4.556 -0.005 0.000 0.335 243 H C 1.018 176.403 175.328 0.096 0.000 1.136 243 H CA -0.791 55.284 56.048 0.045 0.000 1.264 243 H CB 1.084 30.792 29.762 -0.090 0.000 1.486 243 H HN 0.200 nan 8.280 nan 0.000 0.517 244 Y N 0.470 120.864 120.300 0.157 0.000 2.333 244 Y HA -0.076 4.471 4.550 -0.004 0.000 0.290 244 Y C 1.987 177.957 175.900 0.117 0.000 1.144 244 Y CA 1.111 59.288 58.100 0.128 0.000 1.228 244 Y CB -0.772 37.718 38.460 0.051 0.000 0.985 244 Y HN 0.627 nan 8.280 nan 0.000 0.542 245 G N 1.461 109.859 108.800 -0.670 0.000 2.459 245 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.217 245 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.217 245 G C 1.630 176.379 174.900 -0.252 0.000 1.183 245 G CA 1.327 46.082 45.100 -0.575 0.000 0.776 245 G HN 0.548 nan 8.290 nan 0.000 0.552 246 I N 0.206 120.621 120.570 -0.258 0.000 2.208 246 I HA -0.203 3.964 4.170 -0.004 0.000 0.245 246 I C 2.576 178.497 176.117 -0.326 0.000 1.097 246 I CA 1.945 63.045 61.300 -0.332 0.000 1.363 246 I CB -0.165 37.531 38.000 -0.508 0.000 1.051 246 I HN 0.311 nan 8.210 nan 0.000 0.413 247 H N -0.364 118.673 119.070 -0.055 0.000 2.357 247 H HA -0.132 4.421 4.556 -0.005 0.000 0.301 247 H C 2.152 177.449 175.328 -0.051 0.000 1.082 247 H CA 1.631 57.660 56.048 -0.033 0.000 1.342 247 H CB -0.117 29.658 29.762 0.021 0.000 1.389 247 H HN 0.431 nan 8.280 nan 0.000 0.511 248 E N 0.821 121.082 120.200 0.101 0.000 2.058 248 E HA -0.244 4.103 4.350 -0.004 0.000 0.194 248 E C 2.214 178.791 176.600 -0.038 0.000 0.997 248 E CA 1.420 57.863 56.400 0.072 0.000 0.801 248 E CB 0.086 29.892 29.700 0.178 0.000 0.746 248 E HN 0.547 nan 8.360 nan 0.000 0.450 249 E N -0.200 119.932 120.200 -0.113 0.000 2.077 249 E HA -0.230 4.118 4.350 -0.004 0.000 0.193 249 E C 2.086 178.495 176.600 -0.317 0.000 0.989 249 E CA 1.281 57.569 56.400 -0.187 0.000 0.800 249 E CB -0.064 29.511 29.700 -0.209 0.000 0.746 249 E HN 0.357 nan 8.360 nan 0.000 0.452 250 M N 0.211 119.572 119.600 -0.399 0.000 2.132 250 M HA -0.143 4.334 4.480 -0.004 0.000 0.263 250 M C 2.332 178.487 176.300 -0.242 0.000 1.065 250 M CA 1.177 56.180 55.300 -0.494 0.000 1.122 250 M CB -0.066 32.291 32.600 -0.405 0.000 1.365 250 M HN 0.182 nan 8.290 nan 0.000 0.411 251 L N -0.468 120.676 121.223 -0.131 0.000 2.156 251 L HA -0.162 4.175 4.340 -0.004 0.000 0.208 251 L C 2.136 178.973 176.870 -0.055 0.000 1.095 251 L CA 1.100 55.901 54.840 -0.065 0.000 0.770 251 L CB -0.425 41.617 42.059 -0.029 0.000 0.914 251 L HN 0.206 nan 8.230 nan 0.000 0.439 252 K N -0.515 119.845 120.400 -0.068 0.000 2.439 252 K HA -0.097 4.221 4.320 -0.004 0.000 0.197 252 K C 0.397 176.963 176.600 -0.057 0.000 1.041 252 K CA 0.188 56.446 56.287 -0.049 0.000 0.970 252 K CB -0.030 32.446 32.500 -0.039 0.000 0.773 252 K HN 0.067 nan 8.250 nan 0.000 0.479 253 D N 1.494 121.838 120.400 -0.093 0.000 2.416 253 D HA 0.006 4.644 4.640 -0.004 0.000 0.240 253 D C 0.401 176.673 176.300 -0.046 0.000 1.250 253 D CA 0.317 54.279 54.000 -0.064 0.000 0.967 253 D CB 0.532 41.282 40.800 -0.084 0.000 1.059 253 D HN -0.009 nan 8.370 nan 0.000 0.512 254 K N 3.041 123.421 120.400 -0.033 0.000 2.103 254 K HA -0.058 4.259 4.320 -0.004 0.000 0.204 254 K C 1.859 178.429 176.600 -0.050 0.000 1.052 254 K CA 0.408 56.677 56.287 -0.029 0.000 0.945 254 K CB 0.344 32.833 32.500 -0.019 0.000 0.722 254 K HN 0.444 nan 8.250 nan 0.000 0.443 255 I N 1.422 121.953 120.570 -0.065 0.000 2.163 255 I HA -0.307 3.861 4.170 -0.004 0.000 0.243 255 I C 2.577 178.519 176.117 -0.292 0.000 1.085 255 I CA 1.484 62.709 61.300 -0.126 0.000 1.347 255 I CB -0.974 36.971 38.000 -0.091 0.000 1.044 255 I HN 0.270 nan 8.210 nan 0.000 0.408 256 R N 0.726 121.060 120.500 -0.277 0.000 2.070 256 R HA -0.153 4.185 4.340 -0.004 0.000 0.232 256 R C 2.278 178.581 176.300 0.004 0.000 1.138 256 R CA 2.390 58.317 56.100 -0.289 0.000 0.936 256 R CB -0.309 30.025 30.300 0.057 0.000 0.839 256 R HN 0.293 nan 8.270 nan 0.000 0.429 257 T N 1.066 115.634 114.554 0.024 0.000 2.777 257 T HA -0.070 4.278 4.350 -0.004 0.000 0.266 257 T C 1.537 176.285 174.700 0.080 0.000 1.040 257 T CA 1.511 63.675 62.100 0.107 0.000 1.141 257 T CB -0.122 68.794 68.868 0.080 0.000 0.868 257 T HN 0.447 nan 8.240 nan 0.000 0.444 258 E N 1.190 121.381 120.200 -0.015 0.000 2.150 258 E HA -0.055 4.292 4.350 -0.004 0.000 0.193 258 E C 2.520 179.049 176.600 -0.118 0.000 0.985 258 E CA 0.880 57.224 56.400 -0.094 0.000 0.814 258 E CB -0.129 29.529 29.700 -0.070 0.000 0.752 258 E HN 0.338 nan 8.360 nan 0.000 0.466 259 S N 0.568 116.236 115.700 -0.054 0.000 2.353 259 S HA -0.176 4.291 4.470 -0.004 0.000 0.222 259 S C 1.779 176.254 174.600 -0.207 0.000 1.035 259 S CA 1.191 59.369 58.200 -0.036 0.000 1.025 259 S CB -0.386 62.916 63.200 0.170 0.000 0.902 259 S HN 0.304 nan 8.310 nan 0.000 0.440 260 Y N 1.556 121.755 120.300 -0.169 0.000 2.181 260 Y HA -0.075 4.472 4.550 -0.005 0.000 0.288 260 Y C 2.669 178.320 175.900 -0.414 0.000 1.146 260 Y CA 1.371 59.355 58.100 -0.194 0.000 1.164 260 Y CB -0.296 38.252 38.460 0.147 0.000 0.982 260 Y HN 0.112 nan 8.280 nan 0.000 0.515 261 R N 0.502 120.675 120.500 -0.544 0.000 2.080 261 R HA -0.192 4.145 4.340 -0.004 0.000 0.236 261 R C 1.565 177.334 176.300 -0.885 0.000 1.137 261 R CA 2.205 57.473 56.100 -1.386 0.000 0.943 261 R CB -0.363 29.097 30.300 -1.401 0.000 0.846 261 R HN 0.270 nan 8.270 nan 0.000 0.431 262 D N 0.045 120.162 120.400 -0.473 0.000 2.117 262 D HA -0.182 4.455 4.640 -0.004 0.000 0.197 262 D C 1.588 177.760 176.300 -0.212 0.000 0.987 262 D CA 1.100 54.942 54.000 -0.262 0.000 0.829 262 D CB -0.468 40.244 40.800 -0.147 0.000 0.961 262 D HN 0.225 nan 8.370 nan 0.000 0.460 263 F N 1.603 121.301 119.950 -0.421 0.000 2.065 263 F HA -0.193 4.331 4.527 -0.005 0.000 0.298 263 F C 2.082 177.763 175.800 -0.199 0.000 1.112 263 F CA 1.317 59.079 58.000 -0.397 0.000 1.212 263 F CB -0.622 37.850 39.000 -0.880 0.000 0.975 263 F HN -0.112 nan 8.300 nan 0.000 0.476 264 I N -0.947 119.147 120.570 -0.794 0.000 2.163 264 I HA -0.320 3.848 4.170 -0.004 0.000 0.240 264 I C 2.290 178.225 176.117 -0.303 0.000 1.081 264 I CA 1.172 61.991 61.300 -0.802 0.000 1.353 264 I CB -0.791 36.712 38.000 -0.829 0.000 1.054 264 I HN 0.123 nan 8.210 nan 0.000 0.407 265 Y N 1.125 121.170 120.300 -0.425 0.000 2.293 265 Y HA -0.169 4.378 4.550 -0.005 0.000 0.291 265 Y C 2.539 178.320 175.900 -0.198 0.000 1.137 265 Y CA 0.931 58.859 58.100 -0.286 0.000 1.202 265 Y CB -0.877 37.421 38.460 -0.271 0.000 0.990 265 Y HN 0.337 nan 8.280 nan 0.000 0.537 266 Q N -0.535 119.255 119.800 -0.016 0.000 2.424 266 Q HA 0.019 4.356 4.340 -0.004 0.000 0.204 266 Q C 0.028 176.079 176.000 0.085 0.000 0.933 266 Q CA 0.379 56.184 55.803 0.004 0.000 0.929 266 Q CB 0.195 28.916 28.738 -0.028 0.000 1.037 266 Q HN 0.353 nan 8.270 nan 0.000 0.511 267 N N 0.744 119.447 118.700 0.005 0.000 2.696 267 N HA 0.121 4.859 4.740 -0.004 0.000 0.308 267 N C -2.241 173.183 175.510 -0.143 0.000 1.915 267 N CA -0.871 52.239 53.050 0.099 0.000 0.906 267 N CB 1.135 39.700 38.487 0.131 0.000 1.284 267 N HN 0.122 nan 8.380 nan 0.000 0.488 268 P HA -0.141 nan 4.420 nan 0.000 0.220 268 P C 0.734 177.893 177.300 -0.234 0.000 1.148 268 P CA 1.346 64.282 63.100 -0.274 0.000 0.803 268 P CB 0.078 31.586 31.700 -0.320 0.000 0.782 269 H N -0.210 118.890 119.070 0.051 0.000 2.457 269 H HA -0.052 4.501 4.556 -0.005 0.000 0.297 269 H C 2.117 177.430 175.328 -0.025 0.000 1.092 269 H CA 0.783 56.836 56.048 0.007 0.000 1.309 269 H CB -1.461 28.284 29.762 -0.028 0.000 1.382 269 H HN 0.157 nan 8.280 nan 0.000 0.535 270 I N -0.492 120.079 120.570 0.000 0.000 2.394 270 I HA -0.206 3.962 4.170 -0.004 0.000 0.251 270 I C 1.152 176.997 176.117 -0.454 0.000 1.136 270 I CA 1.273 62.427 61.300 -0.244 0.000 1.425 270 I CB -0.093 37.628 38.000 -0.466 0.000 1.079 270 I HN 0.178 nan 8.210 nan 0.000 0.425 271 F N 0.281 120.229 119.950 -0.004 0.000 2.602 271 F HA 0.153 4.677 4.527 -0.004 0.000 0.284 271 F C 1.248 177.057 175.800 0.015 0.000 1.111 271 F CA -0.408 57.598 58.000 0.011 0.000 1.405 271 F CB -0.035 38.949 39.000 -0.027 0.000 1.121 271 F HN -0.266 nan 8.300 nan 0.000 0.603 272 K N 1.875 122.356 120.400 0.135 0.000 2.472 272 K HA -0.077 4.240 4.320 -0.004 0.000 0.280 272 K C 0.112 176.754 176.600 0.070 0.000 1.028 272 K CA 0.496 56.833 56.287 0.082 0.000 1.045 272 K CB -0.457 32.069 32.500 0.043 0.000 0.902 272 K HN 0.219 nan 8.250 nan 0.000 0.478 273 D N 1.740 122.179 120.400 0.066 0.000 3.077 273 D HA -0.194 4.443 4.640 -0.004 0.000 0.217 273 D C -0.523 175.813 176.300 0.061 0.000 1.162 273 D CA 1.141 55.174 54.000 0.055 0.000 0.943 273 D CB -0.372 40.453 40.800 0.041 0.000 1.122 273 D HN 0.564 nan 8.370 nan 0.000 0.413 274 K N -0.100 120.348 120.400 0.080 0.000 2.168 274 K HA 0.616 4.933 4.320 -0.004 0.000 0.239 274 K C 0.338 176.995 176.600 0.096 0.000 0.999 274 K CA -0.785 55.548 56.287 0.078 0.000 0.900 274 K CB 1.645 34.183 32.500 0.065 0.000 1.111 274 K HN -0.154 nan 8.250 nan 0.000 0.452 275 V N 1.947 121.912 119.914 0.085 0.000 2.370 275 V HA 0.243 4.360 4.120 -0.004 0.000 0.279 275 V C -0.219 175.942 176.094 0.112 0.000 1.029 275 V CA -0.808 61.542 62.300 0.083 0.000 0.870 275 V CB 1.417 33.274 31.823 0.056 0.000 0.984 275 V HN 0.361 nan 8.190 nan 0.000 0.451 276 V N 6.191 126.187 119.914 0.137 0.000 2.555 276 V HA 0.534 4.652 4.120 -0.004 0.000 0.302 276 V C -0.433 175.743 176.094 0.138 0.000 1.038 276 V CA -0.736 61.678 62.300 0.191 0.000 0.887 276 V CB 1.872 33.875 31.823 0.300 0.000 0.991 276 V HN 0.684 nan 8.190 nan 0.000 0.434 277 L N 3.427 124.737 121.223 0.146 0.000 2.313 277 L HA 0.699 5.036 4.340 -0.004 0.000 0.283 277 L C -0.693 176.268 176.870 0.152 0.000 1.013 277 L CA 0.089 54.988 54.840 0.097 0.000 0.816 277 L CB 1.600 43.684 42.059 0.042 0.000 1.236 277 L HN 0.706 nan 8.230 nan 0.000 0.419 278 D N 4.353 124.824 120.400 0.118 0.000 2.454 278 D HA 0.232 4.869 4.640 -0.004 0.000 0.225 278 D C -0.988 175.369 176.300 0.095 0.000 1.081 278 D CA -0.223 53.858 54.000 0.136 0.000 0.864 278 D CB 1.182 42.043 40.800 0.101 0.000 1.040 278 D HN 0.311 nan 8.370 nan 0.000 0.517 279 V N 3.640 123.628 119.914 0.125 0.000 2.405 279 V HA 0.485 4.602 4.120 -0.004 0.000 0.264 279 V C 1.302 177.441 176.094 0.076 0.000 1.048 279 V CA 0.251 62.608 62.300 0.095 0.000 0.966 279 V CB 0.581 32.475 31.823 0.118 0.000 1.015 279 V HN 0.860 nan 8.190 nan 0.000 0.477 280 G N 3.933 112.748 108.800 0.025 0.000 2.401 280 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.283 280 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.283 280 G C 0.622 175.518 174.900 -0.007 0.000 1.117 280 G CA 0.009 45.101 45.100 -0.014 0.000 1.051 280 G HN 1.317 nan 8.290 nan 0.000 0.510 281 C N -0.441 118.852 119.300 -0.013 0.000 2.456 281 C HA 0.483 4.940 4.460 -0.004 0.000 0.279 281 C C 2.759 177.725 174.990 -0.040 0.000 1.427 281 C CA 0.745 59.751 59.018 -0.020 0.000 1.778 281 C CB -1.252 26.471 27.740 -0.029 0.000 1.842 281 C HN 2.508 nan 8.230 nan 0.000 0.531 282 G N 1.850 110.631 108.800 -0.031 0.000 2.629 282 G HA2 -0.433 3.525 3.960 -0.004 0.000 0.313 282 G HA3 -0.433 3.525 3.960 -0.004 0.000 0.313 282 G C 1.070 175.842 174.900 -0.214 0.000 1.217 282 G CA 2.490 47.553 45.100 -0.061 0.000 0.994 282 G HN 1.224 nan 8.290 nan 0.000 0.549 283 T N -0.681 113.732 114.554 -0.236 0.000 3.113 283 T HA 0.387 4.734 4.350 -0.004 0.000 0.263 283 T C 2.443 177.055 174.700 -0.147 0.000 1.143 283 T CA 1.688 63.664 62.100 -0.206 0.000 1.090 283 T CB -0.016 68.752 68.868 -0.168 0.000 0.922 283 T HN 2.751 nan 8.240 nan 0.000 0.521 284 G N 0.761 109.480 108.800 -0.134 0.000 2.159 284 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.227 284 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.227 284 G C 0.570 175.356 174.900 -0.190 0.000 0.986 284 G CA 0.153 45.177 45.100 -0.126 0.000 0.651 284 G HN 0.495 nan 8.290 nan 0.000 0.523 285 I N 0.861 121.284 120.570 -0.246 0.000 2.145 285 I HA -0.139 4.028 4.170 -0.004 0.000 0.244 285 I C 2.569 178.310 176.117 -0.626 0.000 1.075 285 I CA 2.301 63.328 61.300 -0.456 0.000 1.332 285 I CB -0.257 37.495 38.000 -0.412 0.000 1.033 285 I HN 0.395 nan 8.210 nan 0.000 0.410 286 L N -0.838 120.200 121.223 -0.310 0.000 2.109 286 L HA -0.138 4.199 4.340 -0.004 0.000 0.207 286 L C 2.479 179.320 176.870 -0.050 0.000 1.086 286 L CA 1.240 56.018 54.840 -0.103 0.000 0.760 286 L CB -0.744 41.353 42.059 0.065 0.000 0.910 286 L HN 0.145 nan 8.230 nan 0.000 0.437 287 S N -0.111 115.552 115.700 -0.062 0.000 2.382 287 S HA -0.154 4.313 4.470 -0.004 0.000 0.228 287 S C 2.000 176.575 174.600 -0.042 0.000 1.027 287 S CA 1.443 59.632 58.200 -0.019 0.000 0.991 287 S CB -0.176 63.012 63.200 -0.020 0.000 0.823 287 S HN 0.336 nan 8.310 nan 0.000 0.469 288 M N -0.090 119.435 119.600 -0.125 0.000 2.200 288 M HA -0.005 4.472 4.480 -0.004 0.000 0.265 288 M C 1.728 178.041 176.300 0.022 0.000 1.066 288 M CA 1.372 56.617 55.300 -0.092 0.000 1.127 288 M CB -0.647 31.862 32.600 -0.151 0.000 1.379 288 M HN 0.278 nan 8.290 nan 0.000 0.420 289 F N 0.780 120.709 119.950 -0.034 0.000 2.091 289 F HA -0.279 4.246 4.527 -0.005 0.000 0.299 289 F C 2.736 178.482 175.800 -0.090 0.000 1.103 289 F CA 0.762 58.734 58.000 -0.046 0.000 1.228 289 F CB -0.467 38.368 39.000 -0.274 0.000 0.984 289 F HN 0.196 nan 8.300 nan 0.000 0.477 290 A N 0.138 122.949 122.820 -0.015 0.000 1.902 290 A HA -0.126 4.192 4.320 -0.004 0.000 0.217 290 A C 2.330 179.909 177.584 -0.008 0.000 1.181 290 A CA 1.656 53.581 52.037 -0.187 0.000 0.623 290 A CB -1.147 17.824 19.000 -0.048 0.000 0.818 290 A HN 0.345 nan 8.150 nan 0.000 0.443 291 A N -0.217 122.626 122.820 0.037 0.000 1.877 291 A HA -0.145 4.172 4.320 -0.004 0.000 0.216 291 A C 2.087 179.691 177.584 0.034 0.000 1.186 291 A CA 1.739 53.801 52.037 0.042 0.000 0.620 291 A CB -0.389 18.628 19.000 0.029 0.000 0.822 291 A HN 0.356 nan 8.150 nan 0.000 0.443 292 K N -0.087 120.347 120.400 0.056 0.000 2.152 292 K HA -0.067 4.250 4.320 -0.004 0.000 0.206 292 K C 1.961 178.515 176.600 -0.076 0.000 1.048 292 K CA 1.250 57.539 56.287 0.003 0.000 0.933 292 K CB -0.585 31.944 32.500 0.048 0.000 0.721 292 K HN 0.468 nan 8.250 nan 0.000 0.447 293 A N 0.109 122.911 122.820 -0.030 0.000 2.235 293 A HA 0.186 4.504 4.320 -0.004 0.000 0.208 293 A C 1.291 178.881 177.584 0.011 0.000 1.172 293 A CA 1.170 53.174 52.037 -0.055 0.000 0.786 293 A CB -0.142 18.818 19.000 -0.067 0.000 0.804 293 A HN 0.401 nan 8.150 nan 0.000 0.479 294 G N -2.284 106.534 108.800 0.030 0.000 2.148 294 G HA2 0.207 4.164 3.960 -0.004 0.000 0.157 294 G HA3 0.207 4.164 3.960 -0.004 0.000 0.157 294 G C 0.341 175.290 174.900 0.081 0.000 1.012 294 G CA -0.011 45.112 45.100 0.039 0.000 0.677 294 G HN 1.510 nan 8.290 nan 0.000 0.506 295 A N 0.023 122.916 122.820 0.121 0.000 2.565 295 A HA 0.508 4.825 4.320 -0.004 0.000 0.237 295 A C 1.401 179.037 177.584 0.086 0.000 1.053 295 A CA 1.690 53.812 52.037 0.141 0.000 0.755 295 A CB 0.312 19.416 19.000 0.173 0.000 0.980 295 A HN 0.683 nan 8.150 nan 0.000 0.506 296 K N 0.244 120.691 120.400 0.078 0.000 2.155 296 K HA -0.026 4.291 4.320 -0.004 0.000 0.203 296 K C 0.350 176.980 176.600 0.049 0.000 1.052 296 K CA 1.693 58.012 56.287 0.055 0.000 0.948 296 K CB 0.016 32.546 32.500 0.049 0.000 0.728 296 K HN 0.602 nan 8.250 nan 0.000 0.448 297 K N -0.448 119.988 120.400 0.060 0.000 2.561 297 K HA 0.329 4.646 4.320 -0.004 0.000 0.254 297 K C -2.076 174.562 176.600 0.063 0.000 0.942 297 K CA -0.661 55.655 56.287 0.048 0.000 0.818 297 K CB 2.026 34.547 32.500 0.036 0.000 1.306 297 K HN -0.154 nan 8.250 nan 0.000 0.435 298 V N 4.687 124.631 119.914 0.051 0.000 2.577 298 V HA 0.535 4.652 4.120 -0.004 0.000 0.303 298 V C -1.077 175.034 176.094 0.028 0.000 1.042 298 V CA -0.864 61.471 62.300 0.058 0.000 0.872 298 V CB 1.533 33.395 31.823 0.065 0.000 0.998 298 V HN 0.582 nan 8.190 nan 0.000 0.423 299 L N 4.295 125.530 121.223 0.019 0.000 2.276 299 L HA 0.718 5.055 4.340 -0.004 0.000 0.286 299 L C 0.811 177.680 176.870 -0.001 0.000 1.024 299 L CA 0.273 55.106 54.840 -0.011 0.000 0.826 299 L CB 1.441 43.467 42.059 -0.055 0.000 1.211 299 L HN 0.778 nan 8.230 nan 0.000 0.422 300 G N 3.440 112.235 108.800 -0.007 0.000 2.329 300 G HA2 0.558 4.515 3.960 -0.004 0.000 0.309 300 G HA3 0.558 4.515 3.960 -0.004 0.000 0.309 300 G C -0.873 174.012 174.900 -0.024 0.000 1.110 300 G CA -0.272 44.823 45.100 -0.009 0.000 0.923 300 G HN 0.311 nan 8.290 nan 0.000 0.430 301 V N 3.529 123.430 119.914 -0.021 0.000 2.448 301 V HA 0.527 4.645 4.120 -0.004 0.000 0.295 301 V C -0.794 175.279 176.094 -0.036 0.000 1.025 301 V CA -0.715 61.567 62.300 -0.031 0.000 0.859 301 V CB 1.864 33.670 31.823 -0.028 0.000 0.988 301 V HN 0.745 nan 8.190 nan 0.000 0.431 302 D N 2.433 122.798 120.400 -0.058 0.000 2.947 302 D HA 0.249 4.886 4.640 -0.004 0.000 0.224 302 D C 0.459 176.710 176.300 -0.083 0.000 1.230 302 D CA -0.370 53.588 54.000 -0.070 0.000 0.871 302 D CB 2.780 43.531 40.800 -0.082 0.000 1.671 302 D HN 0.669 nan 8.370 nan 0.000 0.507 303 Q N 1.061 120.822 119.800 -0.065 0.000 2.245 303 Q HA 0.044 4.381 4.340 -0.004 0.000 0.201 303 Q C 0.905 176.868 176.000 -0.062 0.000 0.955 303 Q CA 0.415 56.186 55.803 -0.054 0.000 0.870 303 Q CB 0.110 28.828 28.738 -0.033 0.000 0.945 303 Q HN 0.204 nan 8.270 nan 0.000 0.461 304 S N 0.126 115.796 115.700 -0.050 0.000 2.614 304 S HA 0.023 4.490 4.470 -0.004 0.000 0.265 304 S C 0.922 175.430 174.600 -0.153 0.000 1.303 304 S CA -0.597 57.589 58.200 -0.024 0.000 1.000 304 S CB 0.917 64.174 63.200 0.094 0.000 0.935 304 S HN 0.275 nan 8.310 nan 0.000 0.551 305 E N 1.318 121.448 120.200 -0.116 0.000 2.338 305 E HA -0.090 4.258 4.350 -0.004 0.000 0.197 305 E C 1.632 178.109 176.600 -0.206 0.000 1.007 305 E CA 0.381 56.653 56.400 -0.213 0.000 0.849 305 E CB -0.428 29.297 29.700 0.040 0.000 0.774 305 E HN 0.693 nan 8.360 nan 0.000 0.506 306 I N 1.301 121.802 120.570 -0.114 0.000 2.399 306 I HA -0.267 3.900 4.170 -0.004 0.000 0.254 306 I C 2.190 178.189 176.117 -0.196 0.000 1.146 306 I CA 0.607 61.819 61.300 -0.147 0.000 1.412 306 I CB -0.260 37.616 38.000 -0.206 0.000 1.076 306 I HN 0.056 nan 8.210 nan 0.000 0.432 307 L N -0.369 120.689 121.223 -0.274 0.000 2.081 307 L HA -0.301 4.037 4.340 -0.004 0.000 0.212 307 L C 2.200 178.972 176.870 -0.164 0.000 1.080 307 L CA 1.987 56.670 54.840 -0.262 0.000 0.754 307 L CB -0.651 41.202 42.059 -0.344 0.000 0.893 307 L HN 0.367 nan 8.230 nan 0.000 0.433 308 Y N -1.673 118.606 120.300 -0.034 0.000 2.242 308 Y HA -0.224 4.323 4.550 -0.004 0.000 0.291 308 Y C 2.700 178.574 175.900 -0.043 0.000 1.137 308 Y CA 0.551 58.631 58.100 -0.032 0.000 1.181 308 Y CB -0.259 38.187 38.460 -0.025 0.000 0.989 308 Y HN 0.215 nan 8.280 nan 0.000 0.527 309 Q N 0.365 120.211 119.800 0.078 0.000 2.084 309 Q HA -0.186 4.152 4.340 -0.004 0.000 0.202 309 Q C 2.610 178.594 176.000 -0.026 0.000 0.978 309 Q CA 1.358 57.165 55.803 0.006 0.000 0.844 309 Q CB -0.570 28.144 28.738 -0.040 0.000 0.898 309 Q HN 0.552 nan 8.270 nan 0.000 0.426 310 A N 0.856 123.643 122.820 -0.054 0.000 1.908 310 A HA -0.207 4.110 4.320 -0.004 0.000 0.218 310 A C 2.203 179.769 177.584 -0.030 0.000 1.181 310 A CA 1.705 53.703 52.037 -0.064 0.000 0.627 310 A CB -0.563 18.387 19.000 -0.084 0.000 0.818 310 A HN 0.328 nan 8.150 nan 0.000 0.445 311 M N -0.752 118.851 119.600 0.004 0.000 2.065 311 M HA -0.192 4.285 4.480 -0.004 0.000 0.259 311 M C 1.712 178.017 176.300 0.007 0.000 1.069 311 M CA 1.930 57.241 55.300 0.020 0.000 1.110 311 M CB -0.631 32.008 32.600 0.064 0.000 1.328 311 M HN 0.295 nan 8.290 nan 0.000 0.405 312 D N 0.553 120.958 120.400 0.008 0.000 2.117 312 D HA -0.055 4.583 4.640 -0.004 0.000 0.198 312 D C 1.943 178.232 176.300 -0.018 0.000 0.982 312 D CA 1.191 55.188 54.000 -0.004 0.000 0.828 312 D CB -0.207 40.590 40.800 -0.004 0.000 0.967 312 D HN 0.343 nan 8.370 nan 0.000 0.464 313 I N 0.369 120.923 120.570 -0.028 0.000 2.163 313 I HA -0.280 3.887 4.170 -0.004 0.000 0.243 313 I C 2.163 178.256 176.117 -0.039 0.000 1.085 313 I CA 0.650 61.925 61.300 -0.041 0.000 1.347 313 I CB -0.129 37.834 38.000 -0.062 0.000 1.044 313 I HN -0.041 nan 8.210 nan 0.000 0.408 314 I N 0.572 121.120 120.570 -0.037 0.000 2.208 314 I HA -0.267 3.900 4.170 -0.004 0.000 0.245 314 I C 2.619 178.723 176.117 -0.021 0.000 1.097 314 I CA 1.589 62.870 61.300 -0.031 0.000 1.363 314 I CB -0.572 37.412 38.000 -0.027 0.000 1.051 314 I HN 0.092 nan 8.210 nan 0.000 0.413 315 R N -0.774 119.717 120.500 -0.016 0.000 2.075 315 R HA -0.121 4.216 4.340 -0.004 0.000 0.232 315 R C 2.180 178.472 176.300 -0.014 0.000 1.126 315 R CA 0.956 57.049 56.100 -0.012 0.000 0.963 315 R CB -0.653 29.642 30.300 -0.009 0.000 0.858 315 R HN 0.214 nan 8.270 nan 0.000 0.435 316 L N 1.828 123.040 121.223 -0.018 0.000 2.081 316 L HA -0.176 4.161 4.340 -0.004 0.000 0.212 316 L C 1.235 178.094 176.870 -0.017 0.000 1.080 316 L CA 1.764 56.593 54.840 -0.018 0.000 0.754 316 L CB -0.512 41.533 42.059 -0.023 0.000 0.893 316 L HN 0.184 nan 8.230 nan 0.000 0.433 317 N N 0.210 118.898 118.700 -0.019 0.000 2.383 317 N HA -0.021 4.717 4.740 -0.004 0.000 0.192 317 N C -0.157 175.346 175.510 -0.012 0.000 1.141 317 N CA 0.100 53.141 53.050 -0.016 0.000 0.851 317 N CB 0.190 38.664 38.487 -0.021 0.000 0.976 317 N HN 0.325 nan 8.380 nan 0.000 0.465 318 K N 0.357 120.751 120.400 -0.011 0.000 3.096 318 K HA -0.154 4.163 4.320 -0.004 0.000 0.266 318 K C 0.186 176.782 176.600 -0.006 0.000 1.043 318 K CA 0.332 56.614 56.287 -0.008 0.000 0.758 318 K CB -1.722 30.774 32.500 -0.007 0.000 1.260 318 K HN 0.278 nan 8.250 nan 0.000 0.481 319 L N 0.336 121.555 121.223 -0.007 0.000 2.906 319 L HA 0.015 4.352 4.340 -0.004 0.000 0.255 319 L C 2.177 179.046 176.870 -0.002 0.000 1.166 319 L CA -0.235 54.603 54.840 -0.004 0.000 0.977 319 L CB 0.174 42.228 42.059 -0.008 0.000 1.313 319 L HN 0.246 nan 8.230 nan 0.000 0.549 320 E N -0.143 120.055 120.200 -0.003 0.000 2.333 320 E HA -0.223 4.124 4.350 -0.004 0.000 0.198 320 E C 0.298 176.900 176.600 0.004 0.000 1.007 320 E CA 1.090 57.490 56.400 -0.000 0.000 0.845 320 E CB -0.069 29.631 29.700 -0.000 0.000 0.766 320 E HN 0.380 nan 8.360 nan 0.000 0.507 321 D N 0.351 120.754 120.400 0.004 0.000 2.349 321 D HA 0.030 4.667 4.640 -0.004 0.000 0.224 321 D C 0.624 176.930 176.300 0.010 0.000 1.029 321 D CA 0.676 54.680 54.000 0.007 0.000 0.879 321 D CB 0.567 41.371 40.800 0.006 0.000 0.906 321 D HN 0.223 nan 8.370 nan 0.000 0.528 322 T N -0.726 113.835 114.554 0.011 0.000 3.057 322 T HA 0.272 4.619 4.350 -0.004 0.000 0.254 322 T C 0.902 175.613 174.700 0.018 0.000 0.965 322 T CA -0.137 61.974 62.100 0.018 0.000 0.978 322 T CB 1.326 70.206 68.868 0.020 0.000 1.169 322 T HN -0.049 nan 8.240 nan 0.000 0.489 323 I N 3.144 123.720 120.570 0.011 0.000 2.339 323 I HA 0.396 4.563 4.170 -0.004 0.000 0.290 323 I C -0.044 176.075 176.117 0.003 0.000 0.994 323 I CA -0.657 60.648 61.300 0.008 0.000 1.191 323 I CB 1.671 39.670 38.000 -0.001 0.000 1.343 323 I HN 0.102 nan 8.210 nan 0.000 0.458 324 T N 5.815 120.371 114.554 0.002 0.000 2.792 324 T HA 0.667 5.014 4.350 -0.004 0.000 0.280 324 T C -0.633 174.064 174.700 -0.006 0.000 0.990 324 T CA -0.686 61.414 62.100 -0.000 0.000 0.960 324 T CB 0.879 69.747 68.868 0.000 0.000 0.939 324 T HN 0.326 nan 8.240 nan 0.000 0.439 325 L N 4.260 125.481 121.223 -0.003 0.000 2.292 325 L HA 0.623 4.960 4.340 -0.004 0.000 0.284 325 L C -0.164 176.704 176.870 -0.003 0.000 1.065 325 L CA -0.796 54.039 54.840 -0.009 0.000 0.806 325 L CB 1.130 43.184 42.059 -0.008 0.000 1.175 325 L HN 0.619 nan 8.230 nan 0.000 0.431 326 I N 3.491 124.050 120.570 -0.018 0.000 2.466 326 I HA 0.338 4.505 4.170 -0.004 0.000 0.289 326 I C -0.281 175.820 176.117 -0.027 0.000 1.026 326 I CA -0.744 60.548 61.300 -0.013 0.000 1.078 326 I CB 1.817 39.803 38.000 -0.024 0.000 1.249 326 I HN 0.400 nan 8.210 nan 0.000 0.429 327 K N 4.434 124.826 120.400 -0.015 0.000 2.234 327 K HA 0.800 5.117 4.320 -0.004 0.000 0.277 327 K C -0.244 176.344 176.600 -0.020 0.000 1.038 327 K CA -0.076 56.183 56.287 -0.047 0.000 0.888 327 K CB 1.198 33.685 32.500 -0.023 0.000 1.091 327 K HN 0.920 nan 8.250 nan 0.000 0.467 328 G N 2.673 111.452 108.800 -0.035 0.000 2.347 328 G HA2 -0.028 3.929 3.960 -0.004 0.000 0.321 328 G HA3 -0.028 3.929 3.960 -0.004 0.000 0.321 328 G C -1.520 173.365 174.900 -0.024 0.000 1.412 328 G CA -1.038 44.052 45.100 -0.016 0.000 0.990 328 G HN 0.402 nan 8.290 nan 0.000 0.637 329 K N 0.132 120.517 120.400 -0.025 0.000 2.322 329 K HA 0.288 4.605 4.320 -0.004 0.000 0.283 329 K C 1.347 177.923 176.600 -0.040 0.000 1.042 329 K CA -0.655 55.605 56.287 -0.044 0.000 0.958 329 K CB 1.752 34.214 32.500 -0.064 0.000 0.984 329 K HN 0.369 nan 8.250 nan 0.000 0.473 330 I N 3.370 123.920 120.570 -0.032 0.000 2.315 330 I HA -0.258 3.909 4.170 -0.004 0.000 0.251 330 I C 1.827 177.938 176.117 -0.009 0.000 1.125 330 I CA 1.711 63.026 61.300 0.026 0.000 1.392 330 I CB -0.172 37.873 38.000 0.074 0.000 1.065 330 I HN 0.673 nan 8.210 nan 0.000 0.424 331 E N 0.606 120.639 120.200 -0.280 0.000 2.502 331 E HA -0.148 4.199 4.350 -0.004 0.000 0.194 331 E C 1.155 177.541 176.600 -0.356 0.000 1.062 331 E CA 0.909 56.828 56.400 -0.802 0.000 0.867 331 E CB -0.360 28.593 29.700 -1.246 0.000 0.888 331 E HN 0.835 nan 8.360 nan 0.000 0.510 332 E N 0.478 120.614 120.200 -0.106 0.000 2.603 332 E HA 0.052 4.400 4.350 -0.004 0.000 0.218 332 E C 0.717 177.360 176.600 0.072 0.000 0.878 332 E CA 0.059 56.456 56.400 -0.004 0.000 1.348 332 E CB -0.027 29.657 29.700 -0.026 0.000 1.318 332 E HN 0.058 nan 8.360 nan 0.000 0.673 333 V N 1.342 121.301 119.914 0.076 0.000 2.740 333 V HA 0.165 4.282 4.120 -0.004 0.000 0.303 333 V C 0.123 176.319 176.094 0.170 0.000 1.054 333 V CA -0.417 61.944 62.300 0.100 0.000 1.106 333 V CB 0.239 32.093 31.823 0.052 0.000 0.957 333 V HN 0.260 nan 8.190 nan 0.000 0.486 334 H N 4.281 123.395 119.070 0.074 0.000 2.767 334 H HA 0.483 5.036 4.556 -0.005 0.000 0.316 334 H C -0.386 174.971 175.328 0.049 0.000 1.059 334 H CA -0.282 55.818 56.048 0.086 0.000 1.461 334 H CB 0.474 30.275 29.762 0.065 0.000 1.475 334 H HN 0.775 nan 8.280 nan 0.000 0.531 335 L N 8.072 129.067 121.223 -0.380 0.000 2.325 335 L HA 0.273 4.610 4.340 -0.004 0.000 0.279 335 L C -1.172 175.382 176.870 -0.527 0.000 1.054 335 L CA -1.979 52.623 54.840 -0.396 0.000 0.804 335 L CB 1.795 43.576 42.059 -0.463 0.000 1.200 335 L HN 0.710 nan 8.230 nan 0.000 0.436 336 P HA -0.027 nan 4.420 nan 0.000 0.242 336 P C -0.105 177.136 177.300 -0.099 0.000 1.197 336 P CA 0.520 63.527 63.100 -0.154 0.000 0.765 336 P CB 0.047 31.714 31.700 -0.056 0.000 0.936 337 V N -4.454 115.385 119.914 -0.125 0.000 3.046 337 V HA 0.441 4.558 4.120 -0.004 0.000 0.316 337 V C 1.105 177.197 176.094 -0.004 0.000 1.104 337 V CA -0.793 61.477 62.300 -0.050 0.000 1.006 337 V CB 2.239 34.038 31.823 -0.041 0.000 1.058 337 V HN -0.274 nan 8.190 nan 0.000 0.440 338 E N 0.063 120.301 120.200 0.064 0.000 2.251 338 E HA 0.225 4.572 4.350 -0.004 0.000 0.194 338 E C -0.177 176.546 176.600 0.205 0.000 0.964 338 E CA 0.329 56.815 56.400 0.143 0.000 0.868 338 E CB 0.397 30.156 29.700 0.098 0.000 0.828 338 E HN 0.543 nan 8.360 nan 0.000 0.481 339 K N 0.721 121.199 120.400 0.130 0.000 2.443 339 K HA 0.424 4.741 4.320 -0.004 0.000 0.251 339 K C -0.510 176.143 176.600 0.089 0.000 0.972 339 K CA -0.741 55.624 56.287 0.131 0.000 0.833 339 K CB 2.522 35.073 32.500 0.086 0.000 1.317 339 K HN -0.058 nan 8.250 nan 0.000 0.441 340 V N -2.166 117.807 119.914 0.098 0.000 3.001 340 V HA 0.467 4.585 4.120 -0.004 0.000 0.314 340 V C 0.281 176.426 176.094 0.085 0.000 1.099 340 V CA -0.638 61.709 62.300 0.078 0.000 0.989 340 V CB 2.100 33.965 31.823 0.070 0.000 1.040 340 V HN 0.648 nan 8.190 nan 0.000 0.434 341 D N 1.084 121.534 120.400 0.083 0.000 2.213 341 D HA 0.119 4.756 4.640 -0.004 0.000 0.205 341 D C 0.367 176.728 176.300 0.101 0.000 0.961 341 D CA 1.434 55.481 54.000 0.079 0.000 0.853 341 D CB 0.930 41.768 40.800 0.064 0.000 0.967 341 D HN 0.448 nan 8.370 nan 0.000 0.496 342 V N 1.494 121.487 119.914 0.132 0.000 2.686 342 V HA 0.363 4.480 4.120 -0.004 0.000 0.306 342 V C -0.365 175.871 176.094 0.237 0.000 1.065 342 V CA -0.740 61.678 62.300 0.195 0.000 0.894 342 V CB 2.792 34.723 31.823 0.180 0.000 1.004 342 V HN -0.105 nan 8.190 nan 0.000 0.424 343 I N 5.706 126.423 120.570 0.246 0.000 2.378 343 I HA 0.574 4.742 4.170 -0.004 0.000 0.291 343 I C -0.343 176.008 176.117 0.390 0.000 0.992 343 I CA -0.546 60.904 61.300 0.251 0.000 1.154 343 I CB 1.600 39.692 38.000 0.153 0.000 1.315 343 I HN 0.623 nan 8.210 nan 0.000 0.448 344 I N 2.495 123.330 120.570 0.441 0.000 2.530 344 I HA 0.803 4.971 4.170 -0.004 0.000 0.297 344 I C -0.610 175.786 176.117 0.464 0.000 1.011 344 I CA -0.337 61.305 61.300 0.570 0.000 1.107 344 I CB 2.151 40.562 38.000 0.684 0.000 1.285 344 I HN 0.497 nan 8.210 nan 0.000 0.436 345 S N 3.082 119.123 115.700 0.568 0.000 2.543 345 S HA 0.250 4.717 4.470 -0.004 0.000 0.273 345 S C -1.327 173.589 174.600 0.527 0.000 1.152 345 S CA -0.555 57.932 58.200 0.478 0.000 0.910 345 S CB 1.877 65.356 63.200 0.464 0.000 1.105 345 S HN 0.783 nan 8.310 nan 0.000 0.465 346 E N 4.518 124.868 120.200 0.251 0.000 2.035 346 E HA 0.215 4.562 4.350 -0.004 0.000 0.271 346 E C 0.040 176.753 176.600 0.188 0.000 0.953 346 E CA -0.384 56.101 56.400 0.141 0.000 0.777 346 E CB 0.293 29.925 29.700 -0.112 0.000 1.104 346 E HN 0.867 nan 8.360 nan 0.000 0.408 347 W N 3.904 125.316 121.300 0.188 0.000 2.741 347 W HA 0.221 4.880 4.660 -0.002 0.000 0.317 347 W C -0.205 176.365 176.519 0.085 0.000 1.029 347 W CA -0.452 56.945 57.345 0.086 0.000 1.511 347 W CB -0.124 29.356 29.460 0.033 0.000 1.025 347 W HN 0.210 nan 8.180 nan 0.000 0.554 348 M N 2.643 121.997 119.600 -0.411 0.000 2.228 348 M HA 0.429 4.906 4.480 -0.004 0.000 0.351 348 M C 0.708 177.063 176.300 0.092 0.000 1.233 348 M CA 0.887 55.826 55.300 -0.602 0.000 1.129 348 M CB 0.733 32.566 32.600 -1.279 0.000 1.604 348 M HN 0.036 nan 8.290 nan 0.000 0.457 349 G N 1.181 109.996 108.800 0.024 0.000 2.667 349 G HA2 0.587 4.544 3.960 -0.004 0.000 0.310 349 G HA3 0.587 4.544 3.960 -0.004 0.000 0.310 349 G C -1.289 173.822 174.900 0.353 0.000 1.259 349 G CA -0.864 44.406 45.100 0.282 0.000 1.019 349 G HN 0.643 nan 8.290 nan 0.000 0.496 350 Y N -0.713 120.019 120.300 0.720 0.000 2.805 350 Y HA 0.087 4.634 4.550 -0.004 0.000 0.337 350 Y C 1.017 177.236 175.900 0.531 0.000 1.252 350 Y CA 0.504 58.964 58.100 0.600 0.000 1.515 350 Y CB 0.147 38.822 38.460 0.357 0.000 1.305 350 Y HN 0.454 nan 8.280 nan 0.000 0.600 351 F N 3.183 123.442 119.950 0.515 0.000 3.100 351 F HA -0.403 4.121 4.527 -0.005 0.000 0.283 351 F C 1.150 177.068 175.800 0.195 0.000 0.900 351 F CA 0.843 59.072 58.000 0.381 0.000 1.010 351 F CB -1.262 37.936 39.000 0.329 0.000 1.029 351 F HN 0.702 nan 8.300 nan 0.000 0.637 352 L N -2.706 118.368 121.223 -0.249 0.000 3.530 352 L HA -0.439 3.898 4.340 -0.004 0.000 0.357 352 L C 1.590 178.336 176.870 -0.207 0.000 2.051 352 L CA 2.436 56.773 54.840 -0.838 0.000 2.804 352 L CB -1.255 40.398 42.059 -0.676 0.000 1.640 352 L HN 0.397 nan 8.230 nan 0.000 0.757 353 L N -0.974 120.289 121.223 0.067 0.000 2.554 353 L HA 0.073 4.411 4.340 -0.004 0.000 0.225 353 L C 0.901 177.954 176.870 0.305 0.000 1.104 353 L CA -0.291 54.673 54.840 0.207 0.000 0.866 353 L CB -0.002 42.179 42.059 0.204 0.000 1.047 353 L HN 0.217 nan 8.230 nan 0.000 0.468 354 F N 2.512 122.602 119.950 0.232 0.000 2.629 354 F HA -0.080 4.445 4.527 -0.004 0.000 0.369 354 F C 1.362 177.278 175.800 0.193 0.000 1.125 354 F CA 0.493 58.640 58.000 0.245 0.000 1.330 354 F CB 0.207 39.401 39.000 0.324 0.000 1.071 354 F HN 0.236 nan 8.300 nan 0.000 0.595 355 E N 1.087 120.930 120.200 -0.595 0.000 4.280 355 E HA -0.270 4.078 4.350 -0.004 0.000 0.363 355 E C 0.634 177.163 176.600 -0.118 0.000 0.588 355 E CA 0.776 56.919 56.400 -0.429 0.000 1.520 355 E CB -1.622 27.897 29.700 -0.300 0.000 1.861 355 E HN 0.708 nan 8.360 nan 0.000 0.402 356 S N -0.662 115.034 115.700 -0.006 0.000 3.581 356 S HA -0.281 4.186 4.470 -0.004 0.000 0.354 356 S C 0.739 175.340 174.600 0.001 0.000 1.059 356 S CA 1.435 59.648 58.200 0.021 0.000 1.060 356 S CB -1.362 61.845 63.200 0.011 0.000 0.908 356 S HN 0.512 nan 8.310 nan 0.000 0.475 357 M N -0.037 119.596 119.600 0.055 0.000 2.394 357 M HA 0.014 4.491 4.480 -0.004 0.000 0.264 357 M C 1.825 178.094 176.300 -0.052 0.000 1.073 357 M CA 1.263 56.595 55.300 0.053 0.000 1.111 357 M CB -0.081 32.602 32.600 0.137 0.000 1.401 357 M HN 0.491 nan 8.290 nan 0.000 0.448 358 L N 1.190 122.286 121.223 -0.212 0.000 2.042 358 L HA -0.246 4.091 4.340 -0.004 0.000 0.210 358 L C 1.265 177.895 176.870 -0.401 0.000 1.076 358 L CA 2.131 56.529 54.840 -0.737 0.000 0.749 358 L CB -0.936 40.472 42.059 -1.085 0.000 0.893 358 L HN 0.295 nan 8.230 nan 0.000 0.432 359 D N -0.950 119.323 120.400 -0.212 0.000 2.149 359 D HA -0.202 4.436 4.640 -0.004 0.000 0.194 359 D C 2.284 178.544 176.300 -0.065 0.000 1.001 359 D CA 1.714 55.646 54.000 -0.114 0.000 0.849 359 D CB -0.327 40.437 40.800 -0.060 0.000 0.939 359 D HN 0.340 nan 8.370 nan 0.000 0.449 360 S N -0.543 115.116 115.700 -0.068 0.000 2.383 360 S HA -0.073 4.395 4.470 -0.004 0.000 0.227 360 S C 2.250 176.865 174.600 0.025 0.000 1.026 360 S CA 0.428 58.617 58.200 -0.017 0.000 0.981 360 S CB -0.111 63.069 63.200 -0.033 0.000 0.818 360 S HN 0.100 nan 8.310 nan 0.000 0.472 361 V N 2.233 122.103 119.914 -0.074 0.000 2.343 361 V HA -0.131 3.986 4.120 -0.004 0.000 0.247 361 V C 2.135 178.178 176.094 -0.084 0.000 1.051 361 V CA 1.423 63.670 62.300 -0.088 0.000 1.036 361 V CB -0.727 30.935 31.823 -0.269 0.000 0.654 361 V HN 0.421 nan 8.190 nan 0.000 0.451 362 L N -1.413 119.728 121.223 -0.138 0.000 2.093 362 L HA -0.182 4.155 4.340 -0.004 0.000 0.208 362 L C 2.472 179.315 176.870 -0.045 0.000 1.085 362 L CA 1.880 56.647 54.840 -0.122 0.000 0.755 362 L CB -0.676 41.291 42.059 -0.153 0.000 0.904 362 L HN 0.382 nan 8.230 nan 0.000 0.435 363 Y N 0.936 121.181 120.300 -0.091 0.000 2.081 363 Y HA -0.362 4.185 4.550 -0.005 0.000 0.280 363 Y C 2.548 178.424 175.900 -0.039 0.000 1.163 363 Y CA 1.786 59.848 58.100 -0.064 0.000 1.135 363 Y CB -0.181 38.254 38.460 -0.042 0.000 0.970 363 Y HN 0.120 nan 8.280 nan 0.000 0.498 364 A N 0.400 123.371 122.820 0.252 0.000 1.933 364 A HA -0.190 4.128 4.320 -0.004 0.000 0.218 364 A C 2.307 179.959 177.584 0.115 0.000 1.175 364 A CA 1.766 53.977 52.037 0.289 0.000 0.628 364 A CB -0.692 18.484 19.000 0.293 0.000 0.814 364 A HN 0.423 nan 8.150 nan 0.000 0.444 365 K N -0.002 120.405 120.400 0.013 0.000 2.026 365 K HA -0.159 4.159 4.320 -0.004 0.000 0.208 365 K C 1.535 178.082 176.600 -0.088 0.000 1.048 365 K CA 1.643 57.909 56.287 -0.035 0.000 0.929 365 K CB -0.343 32.102 32.500 -0.091 0.000 0.713 365 K HN 0.464 nan 8.250 nan 0.000 0.439 366 N N 0.925 119.523 118.700 -0.170 0.000 2.216 366 N HA -0.128 4.610 4.740 -0.004 0.000 0.183 366 N C 1.756 177.089 175.510 -0.295 0.000 1.017 366 N CA 0.934 53.854 53.050 -0.217 0.000 0.861 366 N CB -0.021 38.320 38.487 -0.244 0.000 0.986 366 N HN 0.273 nan 8.380 nan 0.000 0.428 367 K N -0.558 119.566 120.400 -0.460 0.000 2.186 367 K HA 0.007 4.324 4.320 -0.004 0.000 0.202 367 K C 0.759 177.019 176.600 -0.567 0.000 1.052 367 K CA 0.804 56.705 56.287 -0.644 0.000 0.965 367 K CB 0.218 32.087 32.500 -1.050 0.000 0.746 367 K HN 0.193 nan 8.250 nan 0.000 0.457 368 Y N -0.643 119.613 120.300 -0.073 0.000 2.423 368 Y HA 0.181 4.730 4.550 -0.001 0.000 0.257 368 Y C -0.111 175.782 175.900 -0.012 0.000 1.087 368 Y CA -0.991 57.094 58.100 -0.026 0.000 1.258 368 Y CB 0.776 39.237 38.460 0.002 0.000 1.237 368 Y HN -0.073 nan 8.280 nan 0.000 0.517 369 L N 2.063 123.350 121.223 0.106 0.000 2.418 369 L HA 0.446 4.783 4.340 -0.004 0.000 0.274 369 L C 0.579 177.481 176.870 0.054 0.000 1.135 369 L CA -0.486 54.402 54.840 0.080 0.000 0.870 369 L CB -0.046 42.042 42.059 0.048 0.000 1.154 369 L HN 0.151 nan 8.230 nan 0.000 0.462 370 A N 5.295 128.153 122.820 0.064 0.000 2.520 370 A HA 0.062 4.379 4.320 -0.004 0.000 0.235 370 A C 0.420 178.023 177.584 0.032 0.000 1.065 370 A CA -0.186 51.879 52.037 0.045 0.000 0.764 370 A CB -0.116 18.913 19.000 0.049 0.000 1.002 370 A HN 0.775 nan 8.150 nan 0.000 0.502 371 K N 0.976 121.387 120.400 0.018 0.000 2.504 371 K HA 0.194 4.512 4.320 -0.004 0.000 0.278 371 K C 1.255 177.864 176.600 0.014 0.000 1.025 371 K CA 1.287 57.580 56.287 0.010 0.000 1.093 371 K CB -0.288 32.214 32.500 0.003 0.000 0.873 371 K HN 1.699 nan 8.250 nan 0.000 0.483 372 G N 2.479 111.285 108.800 0.010 0.000 2.176 372 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.253 372 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.253 372 G C 0.446 175.360 174.900 0.024 0.000 0.979 372 G CA 0.048 45.152 45.100 0.007 0.000 0.641 372 G HN 0.967 nan 8.290 nan 0.000 0.530 373 G N -0.530 108.296 108.800 0.043 0.000 2.653 373 G HA2 0.598 4.556 3.960 -0.004 0.000 0.265 373 G HA3 0.598 4.556 3.960 -0.004 0.000 0.265 373 G C 0.026 174.986 174.900 0.101 0.000 1.237 373 G CA 0.774 45.916 45.100 0.069 0.000 0.946 373 G HN 1.070 nan 8.290 nan 0.000 0.522 374 S N -2.133 113.639 115.700 0.121 0.000 2.569 374 S HA 0.569 5.036 4.470 -0.004 0.000 0.280 374 S C -1.163 173.393 174.600 -0.073 0.000 1.111 374 S CA -0.538 57.745 58.200 0.137 0.000 0.887 374 S CB 2.048 65.299 63.200 0.085 0.000 1.095 374 S HN 0.718 nan 8.310 nan 0.000 0.476 375 V N 2.856 122.522 119.914 -0.414 0.000 2.604 375 V HA 0.727 4.845 4.120 -0.004 0.000 0.305 375 V C -2.169 173.576 176.094 -0.582 0.000 1.043 375 V CA -0.393 61.668 62.300 -0.399 0.000 0.888 375 V CB 1.274 32.856 31.823 -0.401 0.000 0.995 375 V HN 0.902 nan 8.190 nan 0.000 0.429 376 Y N 6.487 126.861 120.300 0.124 0.000 2.492 376 Y HA 0.593 5.141 4.550 -0.003 0.000 0.346 376 Y C -2.229 173.767 175.900 0.161 0.000 0.997 376 Y CA -2.368 55.787 58.100 0.093 0.000 1.025 376 Y CB 2.525 41.126 38.460 0.235 0.000 1.263 376 Y HN 0.495 nan 8.280 nan 0.000 0.454 377 P HA -0.012 nan 4.420 nan 0.000 0.269 377 P C -0.324 176.830 177.300 -0.243 0.000 1.215 377 P CA 0.227 62.969 63.100 -0.597 0.000 0.780 377 P CB 1.353 32.426 31.700 -1.045 0.000 0.898 378 D N 1.312 121.570 120.400 -0.236 0.000 2.379 378 D HA 0.067 4.704 4.640 -0.004 0.000 0.218 378 D C 0.583 176.818 176.300 -0.109 0.000 1.006 378 D CA 0.636 54.539 54.000 -0.161 0.000 0.893 378 D CB 0.109 40.889 40.800 -0.034 0.000 1.019 378 D HN 0.318 nan 8.370 nan 0.000 0.503 379 I N 0.521 121.023 120.570 -0.113 0.000 2.509 379 I HA 0.341 4.509 4.170 -0.004 0.000 0.293 379 I C -0.899 175.170 176.117 -0.080 0.000 1.020 379 I CA -0.755 60.459 61.300 -0.144 0.000 1.088 379 I CB 2.623 40.499 38.000 -0.207 0.000 1.267 379 I HN -0.044 nan 8.210 nan 0.000 0.430 380 C N 2.998 122.198 119.300 -0.166 0.000 2.698 380 C HA 0.810 5.267 4.460 -0.004 0.000 0.309 380 C C 0.150 175.035 174.990 -0.174 0.000 1.186 380 C CA -0.532 58.417 59.018 -0.115 0.000 1.474 380 C CB 1.764 29.456 27.740 -0.080 0.000 2.020 380 C HN 0.855 nan 8.230 nan 0.000 0.474 381 T N -0.026 114.486 114.554 -0.069 0.000 2.906 381 T HA 0.854 5.202 4.350 -0.004 0.000 0.295 381 T C -1.074 173.575 174.700 -0.084 0.000 1.075 381 T CA -0.570 61.478 62.100 -0.086 0.000 1.005 381 T CB 1.152 70.025 68.868 0.008 0.000 1.136 381 T HN 0.544 nan 8.240 nan 0.000 0.498 382 I N 1.586 122.070 120.570 -0.143 0.000 2.533 382 I HA 0.544 4.711 4.170 -0.004 0.000 0.290 382 I C -0.390 175.595 176.117 -0.220 0.000 1.056 382 I CA -0.819 60.365 61.300 -0.192 0.000 1.057 382 I CB 2.416 40.256 38.000 -0.267 0.000 1.240 382 I HN 0.695 nan 8.210 nan 0.000 0.423 383 S N 5.918 121.366 115.700 -0.419 0.000 2.599 383 S HA 0.744 5.211 4.470 -0.004 0.000 0.294 383 S C -0.618 173.745 174.600 -0.395 0.000 1.094 383 S CA -0.748 57.168 58.200 -0.473 0.000 0.931 383 S CB 2.304 65.057 63.200 -0.746 0.000 1.093 383 S HN 0.347 nan 8.310 nan 0.000 0.488 384 L N 1.460 122.559 121.223 -0.206 0.000 2.333 384 L HA 0.871 5.208 4.340 -0.004 0.000 0.269 384 L C -0.857 175.997 176.870 -0.026 0.000 1.010 384 L CA -0.951 53.820 54.840 -0.116 0.000 0.818 384 L CB 1.825 43.706 42.059 -0.297 0.000 1.306 384 L HN 0.409 nan 8.230 nan 0.000 0.430 385 V N 1.170 121.120 119.914 0.061 0.000 2.808 385 V HA 0.734 4.851 4.120 -0.004 0.000 0.308 385 V C -0.474 175.652 176.094 0.053 0.000 1.099 385 V CA -0.440 61.917 62.300 0.096 0.000 0.920 385 V CB 2.097 34.039 31.823 0.198 0.000 1.014 385 V HN 0.872 nan 8.190 nan 0.000 0.425 386 A N 5.449 128.295 122.820 0.043 0.000 2.388 386 A HA 0.727 5.044 4.320 -0.004 0.000 0.257 386 A C -0.536 177.054 177.584 0.010 0.000 1.095 386 A CA -0.159 51.894 52.037 0.026 0.000 0.791 386 A CB 0.770 19.785 19.000 0.026 0.000 1.029 386 A HN 1.152 nan 8.150 nan 0.000 0.489 387 V N 1.455 121.366 119.914 -0.005 0.000 2.735 387 V HA 0.637 4.754 4.120 -0.004 0.000 0.310 387 V C 0.174 176.244 176.094 -0.040 0.000 1.061 387 V CA -0.470 61.823 62.300 -0.013 0.000 0.913 387 V CB 1.999 33.821 31.823 -0.001 0.000 1.005 387 V HN 0.939 nan 8.190 nan 0.000 0.428 388 S N 2.541 118.217 115.700 -0.041 0.000 2.640 388 S HA 0.538 5.005 4.470 -0.004 0.000 0.320 388 S C -1.174 173.409 174.600 -0.027 0.000 1.097 388 S CA -0.428 57.740 58.200 -0.053 0.000 1.092 388 S CB 0.592 63.752 63.200 -0.067 0.000 0.988 388 S HN 0.848 nan 8.310 nan 0.000 0.470 389 D N 4.584 124.978 120.400 -0.010 0.000 2.381 389 D HA 0.116 4.754 4.640 -0.004 0.000 0.245 389 D C 1.079 177.400 176.300 0.036 0.000 1.297 389 D CA -0.379 53.627 54.000 0.010 0.000 0.931 389 D CB 1.157 41.966 40.800 0.015 0.000 1.334 389 D HN 0.412 nan 8.370 nan 0.000 0.535 390 V N 2.620 122.541 119.914 0.011 0.000 2.427 390 V HA -0.116 4.001 4.120 -0.004 0.000 0.248 390 V C 1.361 177.496 176.094 0.068 0.000 1.051 390 V CA 1.406 63.719 62.300 0.022 0.000 1.048 390 V CB -0.313 31.501 31.823 -0.014 0.000 0.666 390 V HN 0.236 nan 8.190 nan 0.000 0.456 391 N N 1.070 119.795 118.700 0.042 0.000 2.142 391 N HA -0.141 4.597 4.740 -0.004 0.000 0.186 391 N C 1.772 177.309 175.510 0.045 0.000 1.023 391 N CA 2.029 55.101 53.050 0.037 0.000 0.852 391 N CB -0.494 38.002 38.487 0.015 0.000 0.998 391 N HN 0.583 nan 8.380 nan 0.000 0.424 392 K N 0.357 120.784 120.400 0.044 0.000 2.025 392 K HA -0.096 4.221 4.320 -0.004 0.000 0.207 392 K C 2.084 178.718 176.600 0.057 0.000 1.049 392 K CA 1.013 57.319 56.287 0.031 0.000 0.933 392 K CB -0.328 32.182 32.500 0.017 0.000 0.714 392 K HN 0.253 nan 8.250 nan 0.000 0.438 393 H N -0.325 118.751 119.070 0.010 0.000 2.321 393 H HA -0.192 4.361 4.556 -0.005 0.000 0.295 393 H C 1.624 176.981 175.328 0.049 0.000 1.102 393 H CA 2.109 58.176 56.048 0.033 0.000 1.266 393 H CB 0.004 29.787 29.762 0.035 0.000 1.363 393 H HN 0.346 nan 8.280 nan 0.000 0.492 394 A N 0.270 123.192 122.820 0.170 0.000 1.968 394 A HA -0.131 4.187 4.320 -0.004 0.000 0.217 394 A C 2.319 179.945 177.584 0.068 0.000 1.169 394 A CA 1.339 53.449 52.037 0.122 0.000 0.638 394 A CB -0.301 18.759 19.000 0.099 0.000 0.812 394 A HN 0.455 nan 8.150 nan 0.000 0.446 395 D N -0.793 119.628 120.400 0.035 0.000 2.144 395 D HA -0.140 4.497 4.640 -0.004 0.000 0.199 395 D C 2.160 178.445 176.300 -0.025 0.000 0.984 395 D CA 1.113 55.114 54.000 0.001 0.000 0.834 395 D CB -0.022 40.761 40.800 -0.029 0.000 0.955 395 D HN 0.483 nan 8.370 nan 0.000 0.465 396 R N -0.193 120.290 120.500 -0.029 0.000 2.090 396 R HA -0.005 4.332 4.340 -0.004 0.000 0.219 396 R C 2.172 178.525 176.300 0.087 0.000 1.100 396 R CA 0.428 56.510 56.100 -0.031 0.000 0.991 396 R CB 0.238 30.505 30.300 -0.054 0.000 0.893 396 R HN 0.087 nan 8.270 nan 0.000 0.443 397 I N 0.074 120.688 120.570 0.074 0.000 2.512 397 I HA 0.074 4.241 4.170 -0.004 0.000 0.247 397 I C 2.286 178.561 176.117 0.263 0.000 1.094 397 I CA 0.945 62.355 61.300 0.183 0.000 1.427 397 I CB -1.217 36.783 38.000 0.001 0.000 1.149 397 I HN 0.142 nan 8.210 nan 0.000 0.438 398 A N 0.594 123.514 122.820 0.166 0.000 2.121 398 A HA -0.213 4.104 4.320 -0.004 0.000 0.218 398 A C 2.143 179.772 177.584 0.075 0.000 1.154 398 A CA 0.570 52.685 52.037 0.131 0.000 0.679 398 A CB -1.053 18.006 19.000 0.098 0.000 0.795 398 A HN 0.383 nan 8.150 nan 0.000 0.458 399 F N -0.276 119.602 119.950 -0.120 0.000 2.111 399 F HA -0.271 4.253 4.527 -0.005 0.000 0.300 399 F C 1.611 177.225 175.800 -0.310 0.000 1.088 399 F CA 1.884 59.698 58.000 -0.310 0.000 1.243 399 F CB -0.519 38.140 39.000 -0.568 0.000 0.996 399 F HN 0.446 nan 8.300 nan 0.000 0.483 400 W N 0.613 121.871 121.300 -0.069 0.000 2.937 400 W HA -0.026 4.632 4.660 -0.004 0.000 0.245 400 W C 1.945 178.379 176.519 -0.142 0.000 1.306 400 W CA 0.333 57.593 57.345 -0.142 0.000 1.470 400 W CB -0.286 29.198 29.460 0.039 0.000 1.132 400 W HN -0.036 nan 8.180 nan 0.000 0.675 401 D N -0.423 119.995 120.400 0.029 0.000 2.183 401 D HA -0.097 4.540 4.640 -0.004 0.000 0.203 401 D C 0.141 176.418 176.300 -0.038 0.000 0.969 401 D CA 1.512 55.524 54.000 0.020 0.000 0.842 401 D CB 0.042 40.854 40.800 0.020 0.000 0.957 401 D HN 0.046 nan 8.370 nan 0.000 0.484 402 D N 0.290 120.603 120.400 -0.145 0.000 2.358 402 D HA 0.123 4.760 4.640 -0.004 0.000 0.253 402 D C -1.312 174.814 176.300 -0.290 0.000 1.288 402 D CA -0.593 53.309 54.000 -0.163 0.000 0.950 402 D CB 1.186 41.888 40.800 -0.163 0.000 1.197 402 D HN -0.181 nan 8.370 nan 0.000 0.550 403 V N 4.582 124.385 119.914 -0.186 0.000 2.313 403 V HA 0.421 4.538 4.120 -0.004 0.000 0.278 403 V C -0.441 175.705 176.094 0.087 0.000 1.017 403 V CA -0.306 61.859 62.300 -0.225 0.000 0.823 403 V CB -0.015 31.634 31.823 -0.290 0.000 1.010 403 V HN 0.613 nan 8.190 nan 0.000 0.443 404 Y N 4.519 124.786 120.300 -0.055 0.000 3.491 404 Y HA -0.167 4.381 4.550 -0.005 0.000 0.215 404 Y C 1.718 177.488 175.900 -0.218 0.000 1.219 404 Y CA 1.368 59.446 58.100 -0.037 0.000 1.485 404 Y CB -1.503 37.009 38.460 0.086 0.000 1.450 404 Y HN 1.535 nan 8.280 nan 0.000 0.603 405 G N -2.452 106.207 108.800 -0.234 0.000 2.195 405 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.224 405 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.224 405 G C -0.089 174.452 174.900 -0.598 0.000 0.990 405 G CA -0.178 44.645 45.100 -0.462 0.000 0.639 405 G HN 0.377 nan 8.290 nan 0.000 0.514 406 F N 1.549 121.509 119.950 0.017 0.000 2.450 406 F HA 0.594 5.119 4.527 -0.004 0.000 0.332 406 F C 0.826 176.632 175.800 0.009 0.000 1.093 406 F CA -1.040 56.974 58.000 0.023 0.000 1.003 406 F CB 1.359 40.389 39.000 0.049 0.000 1.151 406 F HN -0.194 nan 8.300 nan 0.000 0.474 407 K N 3.435 123.951 120.400 0.193 0.000 2.379 407 K HA 0.291 4.608 4.320 -0.004 0.000 0.284 407 K C -0.137 176.553 176.600 0.149 0.000 1.044 407 K CA 0.337 56.697 56.287 0.123 0.000 0.974 407 K CB 0.553 33.108 32.500 0.091 0.000 0.962 407 K HN 0.737 nan 8.250 nan 0.000 0.474 408 M N 2.139 121.832 119.600 0.155 0.000 3.002 408 M HA 0.056 4.534 4.480 -0.004 0.000 0.398 408 M C 0.303 176.693 176.300 0.151 0.000 1.366 408 M CA -0.010 55.398 55.300 0.181 0.000 0.824 408 M CB 0.967 33.775 32.600 0.346 0.000 1.414 408 M HN 0.498 nan 8.290 nan 0.000 0.501 409 S N 0.516 116.281 115.700 0.108 0.000 2.423 409 S HA -0.127 4.340 4.470 -0.004 0.000 0.231 409 S C 1.967 176.580 174.600 0.023 0.000 1.014 409 S CA 1.447 59.704 58.200 0.095 0.000 0.965 409 S CB -0.466 62.778 63.200 0.073 0.000 0.785 409 S HN 0.840 nan 8.310 nan 0.000 0.495 410 C N 1.058 120.350 119.300 -0.014 0.000 2.419 410 C HA 0.084 4.541 4.460 -0.004 0.000 0.283 410 C C 2.351 177.254 174.990 -0.145 0.000 1.373 410 C CA 0.016 58.999 59.018 -0.059 0.000 1.781 410 C CB -1.463 26.248 27.740 -0.049 0.000 1.886 410 C HN 0.351 nan 8.230 nan 0.000 0.520 411 M N 1.597 121.045 119.600 -0.253 0.000 2.358 411 M HA -0.089 4.388 4.480 -0.004 0.000 0.264 411 M C 2.164 178.179 176.300 -0.475 0.000 1.064 411 M CA 1.387 56.352 55.300 -0.558 0.000 1.093 411 M CB -0.998 30.836 32.600 -1.276 0.000 1.401 411 M HN 0.576 nan 8.290 nan 0.000 0.440 412 K N 0.293 120.560 120.400 -0.222 0.000 2.097 412 K HA -0.157 4.160 4.320 -0.004 0.000 0.206 412 K C 1.892 178.455 176.600 -0.063 0.000 1.049 412 K CA 1.158 57.407 56.287 -0.065 0.000 0.933 412 K CB -0.127 32.405 32.500 0.053 0.000 0.717 412 K HN 0.365 nan 8.250 nan 0.000 0.442 413 K N 0.284 120.637 120.400 -0.078 0.000 2.209 413 K HA -0.105 4.213 4.320 -0.004 0.000 0.204 413 K C 1.986 178.532 176.600 -0.089 0.000 1.048 413 K CA 1.184 57.429 56.287 -0.069 0.000 0.940 413 K CB -0.020 32.442 32.500 -0.064 0.000 0.729 413 K HN 0.146 nan 8.250 nan 0.000 0.451 414 A N 0.524 123.263 122.820 -0.136 0.000 2.081 414 A HA 0.018 4.336 4.320 -0.004 0.000 0.214 414 A C 2.187 179.715 177.584 -0.092 0.000 1.158 414 A CA 0.441 52.401 52.037 -0.129 0.000 0.724 414 A CB 0.029 18.917 19.000 -0.187 0.000 0.826 414 A HN 0.027 nan 8.150 nan 0.000 0.463 415 V N 0.387 120.249 119.914 -0.087 0.000 2.302 415 V HA -0.149 3.969 4.120 -0.004 0.000 0.243 415 V C 2.371 178.486 176.094 0.034 0.000 1.036 415 V CA 1.257 63.555 62.300 -0.004 0.000 1.020 415 V CB -0.577 31.283 31.823 0.062 0.000 0.657 415 V HN 0.443 nan 8.190 nan 0.000 0.453 416 I N 0.600 121.192 120.570 0.036 0.000 2.145 416 I HA -0.174 3.993 4.170 -0.004 0.000 0.244 416 I C -0.039 176.160 176.117 0.135 0.000 1.075 416 I CA 2.075 63.432 61.300 0.094 0.000 1.332 416 I CB -2.523 35.517 38.000 0.067 0.000 1.033 416 I HN 0.347 nan 8.210 nan 0.000 0.410 417 P HA -0.080 nan 4.420 nan 0.000 0.230 417 P C -0.122 177.275 177.300 0.162 0.000 1.158 417 P CA 0.782 63.863 63.100 -0.032 0.000 0.769 417 P CB -0.071 31.576 31.700 -0.089 0.000 0.807 418 E N 0.599 120.878 120.200 0.131 0.000 2.105 418 E HA 0.400 4.747 4.350 -0.004 0.000 0.285 418 E C 0.081 176.723 176.600 0.071 0.000 1.055 418 E CA -0.640 55.811 56.400 0.085 0.000 0.843 418 E CB 0.796 30.511 29.700 0.024 0.000 1.067 418 E HN 0.043 nan 8.360 nan 0.000 0.398 419 A N 3.331 126.172 122.820 0.036 0.000 2.498 419 A HA 0.165 4.482 4.320 -0.004 0.000 0.239 419 A C 0.201 177.626 177.584 -0.264 0.000 1.068 419 A CA -0.263 51.645 52.037 -0.213 0.000 0.766 419 A CB 0.443 19.221 19.000 -0.369 0.000 1.003 419 A HN 0.435 nan 8.150 nan 0.000 0.497 420 V N 3.250 122.966 119.914 -0.330 0.000 2.483 420 V HA 0.336 4.453 4.120 -0.004 0.000 0.295 420 V C -0.045 175.844 176.094 -0.342 0.000 1.035 420 V CA -0.511 61.624 62.300 -0.274 0.000 0.896 420 V CB 1.643 33.347 31.823 -0.198 0.000 0.986 420 V HN 0.608 nan 8.190 nan 0.000 0.447 421 V N 5.930 125.635 119.914 -0.348 0.000 2.333 421 V HA 0.543 4.660 4.120 -0.004 0.000 0.274 421 V C -0.011 175.932 176.094 -0.252 0.000 1.028 421 V CA -0.199 61.867 62.300 -0.389 0.000 0.851 421 V CB 0.791 32.185 31.823 -0.714 0.000 1.000 421 V HN 1.095 nan 8.190 nan 0.000 0.456 422 E N 3.602 123.694 120.200 -0.180 0.000 2.423 422 E HA 0.598 4.945 4.350 -0.004 0.000 0.280 422 E C -1.845 174.706 176.600 -0.083 0.000 1.030 422 E CA -1.029 55.299 56.400 -0.119 0.000 0.812 422 E CB 2.104 31.736 29.700 -0.114 0.000 1.313 422 E HN 0.166 nan 8.360 nan 0.000 0.456 423 V N 1.919 121.796 119.914 -0.060 0.000 2.461 423 V HA 0.155 4.273 4.120 -0.004 0.000 0.275 423 V C -0.196 175.867 176.094 -0.052 0.000 1.047 423 V CA -0.637 61.635 62.300 -0.048 0.000 0.955 423 V CB 0.669 32.471 31.823 -0.035 0.000 0.988 423 V HN 0.500 nan 8.190 nan 0.000 0.471 424 L N 4.207 125.397 121.223 -0.055 0.000 2.326 424 L HA 0.373 4.710 4.340 -0.004 0.000 0.278 424 L C 0.373 177.216 176.870 -0.046 0.000 1.092 424 L CA -0.053 54.757 54.840 -0.050 0.000 0.810 424 L CB 0.965 42.995 42.059 -0.049 0.000 1.153 424 L HN 0.663 nan 8.230 nan 0.000 0.439 425 D N 5.887 126.265 120.400 -0.038 0.000 2.382 425 D HA 0.064 4.701 4.640 -0.004 0.000 0.259 425 D C -1.623 174.657 176.300 -0.034 0.000 1.224 425 D CA -1.510 52.470 54.000 -0.033 0.000 0.894 425 D CB 1.352 42.136 40.800 -0.027 0.000 1.127 425 D HN 0.302 nan 8.370 nan 0.000 0.487 426 P HA -0.133 nan 4.420 nan 0.000 0.222 426 P C 1.052 178.336 177.300 -0.027 0.000 1.147 426 P CA 0.734 63.811 63.100 -0.039 0.000 0.790 426 P CB 0.329 32.002 31.700 -0.045 0.000 0.780 427 K N -0.082 120.304 120.400 -0.023 0.000 2.218 427 K HA -0.109 4.208 4.320 -0.004 0.000 0.205 427 K C 1.825 178.415 176.600 -0.017 0.000 1.046 427 K CA 1.990 58.266 56.287 -0.018 0.000 0.933 427 K CB -0.550 31.940 32.500 -0.016 0.000 0.728 427 K HN 0.314 nan 8.250 nan 0.000 0.454 428 T N -1.216 113.327 114.554 -0.019 0.000 3.129 428 T HA 0.089 4.436 4.350 -0.004 0.000 0.251 428 T C 0.440 175.131 174.700 -0.016 0.000 1.117 428 T CA -0.279 61.810 62.100 -0.018 0.000 1.034 428 T CB 0.032 68.890 68.868 -0.017 0.000 0.968 428 T HN -0.190 nan 8.240 nan 0.000 0.526 429 L N 2.950 124.165 121.223 -0.013 0.000 2.360 429 L HA 0.412 4.750 4.340 -0.004 0.000 0.276 429 L C 1.097 177.965 176.870 -0.003 0.000 1.121 429 L CA -0.572 54.266 54.840 -0.005 0.000 0.845 429 L CB 0.708 42.765 42.059 -0.003 0.000 1.143 429 L HN 0.436 nan 8.230 nan 0.000 0.452 430 I N -0.671 119.898 120.570 -0.002 0.000 4.240 430 I HA 0.337 4.505 4.170 -0.004 0.000 0.331 430 I C 0.468 176.591 176.117 0.009 0.000 1.381 430 I CA -0.131 61.165 61.300 -0.006 0.000 1.136 430 I CB 0.496 38.479 38.000 -0.029 0.000 1.137 430 I HN 0.496 nan 8.210 nan 0.000 0.411 431 S N -0.039 115.677 115.700 0.027 0.000 2.667 431 S HA 0.537 5.004 4.470 -0.004 0.000 0.292 431 S C -0.495 174.137 174.600 0.055 0.000 1.126 431 S CA -0.764 57.464 58.200 0.046 0.000 0.881 431 S CB 1.694 64.932 63.200 0.064 0.000 1.132 431 S HN 0.272 nan 8.310 nan 0.000 0.492 432 E N 1.277 121.514 120.200 0.062 0.000 2.390 432 E HA 0.311 4.658 4.350 -0.004 0.000 0.261 432 E C -2.393 174.261 176.600 0.091 0.000 1.076 432 E CA -1.677 54.766 56.400 0.071 0.000 0.905 432 E CB -0.219 29.521 29.700 0.066 0.000 0.984 432 E HN 0.420 nan 8.360 nan 0.000 0.427 433 P HA 0.031 nan 4.420 nan 0.000 0.272 433 P C -0.797 176.555 177.300 0.087 0.000 1.240 433 P CA -0.440 62.739 63.100 0.132 0.000 0.791 433 P CB 0.596 32.430 31.700 0.224 0.000 0.978 434 C N 1.630 120.958 119.300 0.047 0.000 2.481 434 C HA 0.719 5.177 4.460 -0.004 0.000 0.324 434 C C 0.531 175.527 174.990 0.009 0.000 1.170 434 C CA -0.225 58.827 59.018 0.057 0.000 1.361 434 C CB 0.072 27.882 27.740 0.116 0.000 1.977 434 C HN 0.745 nan 8.230 nan 0.000 0.459 435 G N 4.316 113.129 108.800 0.023 0.000 2.442 435 G HA2 0.461 4.418 3.960 -0.004 0.000 0.249 435 G HA3 0.461 4.418 3.960 -0.004 0.000 0.249 435 G C 0.441 175.362 174.900 0.034 0.000 1.263 435 G CA -0.099 44.999 45.100 -0.003 0.000 0.846 435 G HN 1.192 nan 8.290 nan 0.000 0.555 436 I N -1.993 118.591 120.570 0.023 0.000 4.439 436 I HA 0.595 4.763 4.170 -0.004 0.000 0.331 436 I C 0.029 176.166 176.117 0.033 0.000 1.345 436 I CA -0.405 60.963 61.300 0.114 0.000 1.193 436 I CB 0.729 38.861 38.000 0.220 0.000 1.221 436 I HN 0.253 nan 8.210 nan 0.000 0.429 437 K N 1.227 121.557 120.400 -0.117 0.000 2.580 437 K HA 0.389 4.706 4.320 -0.004 0.000 0.258 437 K C -1.827 174.661 176.600 -0.186 0.000 0.936 437 K CA -0.436 55.652 56.287 -0.332 0.000 0.852 437 K CB 1.019 33.042 32.500 -0.796 0.000 1.329 437 K HN 0.301 nan 8.250 nan 0.000 0.430 438 H N 3.948 122.878 119.070 -0.234 0.000 2.505 438 H HA 0.690 5.243 4.556 -0.005 0.000 0.338 438 H C -0.944 174.274 175.328 -0.184 0.000 1.057 438 H CA -0.643 55.302 56.048 -0.171 0.000 1.202 438 H CB 0.754 30.435 29.762 -0.134 0.000 1.466 438 H HN 0.507 nan 8.280 nan 0.000 0.499 439 I N 4.631 124.924 120.570 -0.463 0.000 2.418 439 I HA 0.149 4.316 4.170 -0.004 0.000 0.287 439 I C -0.749 175.183 176.117 -0.308 0.000 1.008 439 I CA -0.732 60.401 61.300 -0.277 0.000 1.104 439 I CB 1.637 39.509 38.000 -0.213 0.000 1.264 439 I HN 0.645 nan 8.210 nan 0.000 0.438 440 D N 5.790 126.123 120.400 -0.111 0.000 2.412 440 D HA 0.192 4.829 4.640 -0.004 0.000 0.224 440 D C 0.545 176.802 176.300 -0.072 0.000 1.093 440 D CA -0.403 53.573 54.000 -0.041 0.000 0.850 440 D CB 1.501 42.350 40.800 0.082 0.000 1.046 440 D HN 0.571 nan 8.370 nan 0.000 0.507 441 C N 2.583 121.807 119.300 -0.127 0.000 2.491 441 C HA 0.001 4.458 4.460 -0.004 0.000 0.277 441 C C 1.966 176.792 174.990 -0.274 0.000 1.455 441 C CA 0.146 59.029 59.018 -0.225 0.000 1.758 441 C CB -1.507 26.076 27.740 -0.263 0.000 1.745 441 C HN 0.706 nan 8.230 nan 0.000 0.558 442 H N 0.371 119.371 119.070 -0.117 0.000 2.482 442 H HA -0.037 4.516 4.556 -0.005 0.000 0.286 442 H C 2.317 177.593 175.328 -0.087 0.000 1.017 442 H CA 1.886 57.871 56.048 -0.105 0.000 1.322 442 H CB 0.243 29.946 29.762 -0.098 0.000 1.426 442 H HN 0.616 nan 8.280 nan 0.000 0.546 443 T N -4.264 110.305 114.554 0.026 0.000 3.016 443 T HA 0.083 4.430 4.350 -0.004 0.000 0.271 443 T C 0.880 175.559 174.700 -0.036 0.000 0.968 443 T CA -0.119 61.979 62.100 -0.003 0.000 0.891 443 T CB 0.003 68.875 68.868 0.006 0.000 1.149 443 T HN 0.046 nan 8.240 nan 0.000 0.524 444 T N 3.152 117.670 114.554 -0.060 0.000 2.856 444 T HA 0.503 4.850 4.350 -0.004 0.000 0.306 444 T C 0.199 174.848 174.700 -0.085 0.000 1.062 444 T CA 0.162 62.217 62.100 -0.076 0.000 1.083 444 T CB 0.550 69.353 68.868 -0.108 0.000 0.984 444 T HN 0.668 nan 8.240 nan 0.000 0.542 445 S N 2.695 118.352 115.700 -0.073 0.000 2.638 445 S HA 0.398 4.865 4.470 -0.004 0.000 0.302 445 S C 1.315 175.874 174.600 -0.068 0.000 1.096 445 S CA -0.453 57.706 58.200 -0.069 0.000 0.953 445 S CB 1.019 64.189 63.200 -0.049 0.000 1.107 445 S HN 0.784 nan 8.310 nan 0.000 0.503 446 I N -0.193 120.340 120.570 -0.062 0.000 2.361 446 I HA -0.014 4.153 4.170 -0.004 0.000 0.251 446 I C 2.199 178.302 176.117 -0.023 0.000 1.133 446 I CA 1.821 63.091 61.300 -0.050 0.000 1.413 446 I CB -1.059 36.916 38.000 -0.041 0.000 1.073 446 I HN 0.644 nan 8.210 nan 0.000 0.424 447 S N 0.946 116.633 115.700 -0.021 0.000 2.380 447 S HA -0.255 4.212 4.470 -0.004 0.000 0.229 447 S C 1.692 176.301 174.600 0.015 0.000 1.043 447 S CA 2.042 60.237 58.200 -0.009 0.000 1.038 447 S CB -0.734 62.458 63.200 -0.013 0.000 0.872 447 S HN 0.651 nan 8.310 nan 0.000 0.456 448 D N 0.767 121.171 120.400 0.006 0.000 2.350 448 D HA 0.001 4.639 4.640 -0.004 0.000 0.216 448 D C 1.361 177.702 176.300 0.068 0.000 0.968 448 D CA 0.534 54.547 54.000 0.023 0.000 0.894 448 D CB -0.109 40.677 40.800 -0.023 0.000 0.909 448 D HN 0.445 nan 8.370 nan 0.000 0.520 449 L N 0.209 121.478 121.223 0.077 0.000 2.591 449 L HA 0.107 4.444 4.340 -0.004 0.000 0.228 449 L C 0.488 177.546 176.870 0.314 0.000 1.133 449 L CA 0.193 55.126 54.840 0.155 0.000 0.880 449 L CB 0.094 42.185 42.059 0.054 0.000 1.033 449 L HN -0.243 nan 8.230 nan 0.000 0.450 450 E N 1.283 121.635 120.200 0.254 0.000 2.092 450 E HA 0.437 4.784 4.350 -0.004 0.000 0.271 450 E C -0.979 175.835 176.600 0.357 0.000 0.919 450 E CA -0.354 56.188 56.400 0.235 0.000 0.760 450 E CB 0.660 30.354 29.700 -0.011 0.000 1.106 450 E HN 0.119 nan 8.360 nan 0.000 0.408 451 F N 0.255 120.341 119.950 0.226 0.000 2.654 451 F HA 0.733 5.257 4.527 -0.005 0.000 0.308 451 F C -0.772 175.104 175.800 0.126 0.000 1.108 451 F CA -0.951 57.136 58.000 0.144 0.000 0.957 451 F CB 1.245 40.294 39.000 0.082 0.000 1.309 451 F HN 0.070 nan 8.300 nan 0.000 0.446 452 S N 1.178 117.019 115.700 0.234 0.000 2.578 452 S HA 0.798 5.265 4.470 -0.004 0.000 0.301 452 S C -1.057 173.704 174.600 0.269 0.000 1.091 452 S CA -0.766 57.508 58.200 0.124 0.000 1.032 452 S CB 1.684 64.930 63.200 0.078 0.000 1.064 452 S HN 0.845 nan 8.310 nan 0.000 0.508 453 S N 1.124 116.954 115.700 0.216 0.000 2.543 453 S HA 0.387 4.855 4.470 -0.004 0.000 0.273 453 S C -2.004 172.709 174.600 0.188 0.000 1.152 453 S CA -0.814 57.530 58.200 0.241 0.000 0.910 453 S CB 0.775 64.182 63.200 0.345 0.000 1.105 453 S HN 0.585 nan 8.310 nan 0.000 0.465 454 D N 2.954 123.421 120.400 0.112 0.000 2.339 454 D HA 0.591 5.229 4.640 -0.004 0.000 0.245 454 D C -0.199 176.177 176.300 0.126 0.000 1.115 454 D CA 0.347 54.353 54.000 0.011 0.000 0.917 454 D CB 0.523 41.313 40.800 -0.017 0.000 1.192 454 D HN 0.442 nan 8.370 nan 0.000 0.428 455 F N -2.173 117.805 119.950 0.047 0.000 2.613 455 F HA 0.683 5.207 4.527 -0.005 0.000 0.310 455 F C -0.879 174.951 175.800 0.050 0.000 1.085 455 F CA -0.953 57.078 58.000 0.053 0.000 0.945 455 F CB 1.316 40.355 39.000 0.064 0.000 1.298 455 F HN -0.001 nan 8.300 nan 0.000 0.455 456 T N 3.243 117.970 114.554 0.289 0.000 2.881 456 T HA 0.626 4.973 4.350 -0.004 0.000 0.290 456 T C -0.935 173.915 174.700 0.250 0.000 1.000 456 T CA -0.492 61.732 62.100 0.208 0.000 0.978 456 T CB 1.546 70.474 68.868 0.101 0.000 0.997 456 T HN 0.658 nan 8.240 nan 0.000 0.443 457 L N 2.874 124.249 121.223 0.253 0.000 2.280 457 L HA 0.504 4.842 4.340 -0.004 0.000 0.287 457 L C 0.393 177.340 176.870 0.130 0.000 1.023 457 L CA -0.771 54.183 54.840 0.190 0.000 0.819 457 L CB 1.397 43.581 42.059 0.207 0.000 1.212 457 L HN 0.408 nan 8.230 nan 0.000 0.420 458 K N 4.390 124.850 120.400 0.099 0.000 2.273 458 K HA 0.302 4.619 4.320 -0.004 0.000 0.287 458 K C -0.278 176.359 176.600 0.062 0.000 1.089 458 K CA -0.655 55.677 56.287 0.074 0.000 0.909 458 K CB 0.472 33.009 32.500 0.062 0.000 1.123 458 K HN 0.413 nan 8.250 nan 0.000 0.473 459 I N 4.221 124.825 120.570 0.057 0.000 2.598 459 I HA -0.049 4.119 4.170 -0.004 0.000 0.284 459 I C 1.105 177.240 176.117 0.029 0.000 1.140 459 I CA 0.622 61.945 61.300 0.039 0.000 1.420 459 I CB 0.895 38.915 38.000 0.034 0.000 1.387 459 I HN 0.661 nan 8.210 nan 0.000 0.553 460 T N 5.653 120.220 114.554 0.022 0.000 3.023 460 T HA 0.177 4.524 4.350 -0.004 0.000 0.253 460 T C 0.821 175.527 174.700 0.010 0.000 1.038 460 T CA 0.012 62.123 62.100 0.018 0.000 0.962 460 T CB 0.335 69.214 68.868 0.019 0.000 1.018 460 T HN 0.398 nan 8.240 nan 0.000 0.521 461 R N 2.080 122.582 120.500 0.004 0.000 2.549 461 R HA 0.237 4.574 4.340 -0.004 0.000 0.291 461 R C -1.266 175.028 176.300 -0.010 0.000 1.164 461 R CA -0.140 55.958 56.100 -0.004 0.000 0.973 461 R CB 1.410 31.706 30.300 -0.008 0.000 1.210 461 R HN 0.118 nan 8.270 nan 0.000 0.422 462 T N 2.418 116.968 114.554 -0.007 0.000 2.871 462 T HA 0.162 4.510 4.350 -0.004 0.000 0.296 462 T C 0.644 175.332 174.700 -0.021 0.000 0.998 462 T CA 0.736 62.830 62.100 -0.010 0.000 1.162 462 T CB 0.364 69.230 68.868 -0.002 0.000 0.947 462 T HN 0.799 nan 8.240 nan 0.000 0.536 463 S N 2.786 118.465 115.700 -0.035 0.000 2.721 463 S HA 0.478 4.945 4.470 -0.004 0.000 0.283 463 S C -1.747 172.805 174.600 -0.080 0.000 1.220 463 S CA -1.107 57.064 58.200 -0.049 0.000 1.138 463 S CB 0.838 64.010 63.200 -0.048 0.000 1.284 463 S HN 0.510 nan 8.310 nan 0.000 0.459 464 M N 1.450 120.989 119.600 -0.102 0.000 2.190 464 M HA 0.411 4.888 4.480 -0.004 0.000 0.312 464 M C -0.885 175.285 176.300 -0.217 0.000 0.990 464 M CA -0.444 54.761 55.300 -0.158 0.000 0.927 464 M CB 1.510 34.042 32.600 -0.114 0.000 1.571 464 M HN 0.878 nan 8.290 nan 0.000 0.427 465 C N 3.859 122.928 119.300 -0.385 0.000 2.555 465 C HA 0.275 4.732 4.460 -0.004 0.000 0.385 465 C C 1.745 176.562 174.990 -0.287 0.000 1.296 465 C CA 0.154 58.928 59.018 -0.408 0.000 1.757 465 C CB -0.623 26.654 27.740 -0.772 0.000 2.445 465 C HN 1.026 nan 8.230 nan 0.000 0.571 466 T N 2.310 116.773 114.554 -0.152 0.000 2.990 466 T HA 0.511 4.858 4.350 -0.004 0.000 0.250 466 T C 0.302 175.045 174.700 0.071 0.000 1.041 466 T CA 0.536 62.563 62.100 -0.122 0.000 1.010 466 T CB 0.213 69.004 68.868 -0.128 0.000 1.003 466 T HN 1.145 nan 8.240 nan 0.000 0.499 467 A N 0.776 123.631 122.820 0.058 0.000 2.610 467 A HA 0.686 5.003 4.320 -0.004 0.000 0.291 467 A C -1.761 175.863 177.584 0.066 0.000 1.086 467 A CA -0.927 51.167 52.037 0.095 0.000 0.677 467 A CB 1.060 20.105 19.000 0.074 0.000 1.278 467 A HN 0.219 nan 8.150 nan 0.000 0.414 468 I N 1.049 121.669 120.570 0.083 0.000 2.404 468 I HA 0.624 4.792 4.170 -0.004 0.000 0.293 468 I C 0.565 176.741 176.117 0.098 0.000 0.992 468 I CA -0.368 60.977 61.300 0.075 0.000 1.149 468 I CB 1.010 39.037 38.000 0.044 0.000 1.315 468 I HN 0.840 nan 8.210 nan 0.000 0.446 469 A N 4.564 127.426 122.820 0.070 0.000 2.312 469 A HA 0.867 5.184 4.320 -0.004 0.000 0.328 469 A C 0.168 177.861 177.584 0.182 0.000 1.158 469 A CA -0.433 51.641 52.037 0.062 0.000 0.821 469 A CB 1.296 20.332 19.000 0.060 0.000 1.170 469 A HN 0.849 nan 8.150 nan 0.000 0.490 470 G N -0.231 108.696 108.800 0.213 0.000 2.453 470 G HA2 0.697 4.654 3.960 -0.004 0.000 0.323 470 G HA3 0.697 4.654 3.960 -0.004 0.000 0.323 470 G C -0.914 174.295 174.900 0.516 0.000 1.198 470 G CA -0.416 44.964 45.100 0.467 0.000 0.959 470 G HN 1.430 nan 8.290 nan 0.000 0.482 471 Y N -0.767 119.735 120.300 0.336 0.000 2.788 471 Y HA 0.783 5.331 4.550 -0.004 0.000 0.335 471 Y C -1.555 174.426 175.900 0.134 0.000 1.287 471 Y CA -2.406 55.788 58.100 0.157 0.000 1.068 471 Y CB 1.274 39.724 38.460 -0.017 0.000 1.340 471 Y HN 0.874 nan 8.280 nan 0.000 0.449 472 F N -0.619 119.401 119.950 0.116 0.000 2.619 472 F HA 0.807 5.332 4.527 -0.004 0.000 0.308 472 F C -1.830 173.900 175.800 -0.117 0.000 1.097 472 F CA -1.036 56.893 58.000 -0.117 0.000 0.953 472 F CB 1.885 40.730 39.000 -0.259 0.000 1.287 472 F HN 0.401 nan 8.300 nan 0.000 0.446 473 D N 2.874 123.266 120.400 -0.014 0.000 2.252 473 D HA 0.580 5.218 4.640 -0.004 0.000 0.245 473 D C -0.601 175.451 176.300 -0.413 0.000 1.009 473 D CA -0.137 53.697 54.000 -0.277 0.000 0.870 473 D CB 2.517 43.196 40.800 -0.203 0.000 1.251 473 D HN 0.413 nan 8.370 nan 0.000 0.460 474 I N 1.662 121.722 120.570 -0.849 0.000 2.509 474 I HA 0.337 4.504 4.170 -0.004 0.000 0.293 474 I C -0.930 174.654 176.117 -0.889 0.000 1.020 474 I CA -0.673 60.123 61.300 -0.841 0.000 1.088 474 I CB 1.047 38.329 38.000 -1.196 0.000 1.267 474 I HN 0.284 nan 8.210 nan 0.000 0.430 475 Y N 4.925 124.937 120.300 -0.480 0.000 2.391 475 Y HA 0.514 5.061 4.550 -0.005 0.000 0.341 475 Y C -0.616 175.008 175.900 -0.459 0.000 0.965 475 Y CA -0.690 57.234 58.100 -0.293 0.000 1.067 475 Y CB 1.986 40.344 38.460 -0.169 0.000 1.199 475 Y HN 0.258 nan 8.280 nan 0.000 0.450 476 F N 2.286 122.223 119.950 -0.022 0.000 2.347 476 F HA 0.445 4.969 4.527 -0.004 0.000 0.366 476 F C 0.703 176.544 175.800 0.069 0.000 1.107 476 F CA -0.367 57.554 58.000 -0.131 0.000 1.058 476 F CB 1.284 39.963 39.000 -0.535 0.000 1.236 476 F HN 0.625 nan 8.300 nan 0.000 0.456 477 E N 1.034 121.409 120.200 0.291 0.000 2.713 477 E HA 0.046 4.393 4.350 -0.004 0.000 0.201 477 E C 0.339 177.114 176.600 0.291 0.000 0.935 477 E CA -0.322 56.230 56.400 0.253 0.000 1.273 477 E CB 0.406 30.197 29.700 0.151 0.000 1.221 477 E HN 0.324 nan 8.360 nan 0.000 0.547 478 K N 1.824 122.428 120.400 0.339 0.000 2.447 478 K HA -0.028 4.289 4.320 -0.004 0.000 0.281 478 K C -0.364 176.460 176.600 0.372 0.000 1.031 478 K CA 0.708 57.158 56.287 0.272 0.000 1.019 478 K CB -0.043 32.555 32.500 0.162 0.000 0.918 478 K HN 0.243 nan 8.250 nan 0.000 0.476 479 N N 1.395 120.233 118.700 0.230 0.000 2.828 479 N HA -0.204 4.533 4.740 -0.004 0.000 0.248 479 N C -1.012 174.645 175.510 0.246 0.000 1.044 479 N CA 0.479 53.654 53.050 0.207 0.000 0.851 479 N CB -1.302 37.317 38.487 0.221 0.000 1.136 479 N HN 0.443 nan 8.380 nan 0.000 0.572 480 C N 0.691 120.162 119.300 0.285 0.000 2.325 480 C HA 0.195 4.652 4.460 -0.004 0.000 0.347 480 C C 1.774 176.938 174.990 0.290 0.000 1.263 480 C CA -0.328 58.883 59.018 0.321 0.000 1.806 480 C CB -0.381 27.572 27.740 0.354 0.000 2.405 480 C HN 0.472 nan 8.230 nan 0.000 0.537 481 H N 0.975 120.116 119.070 0.118 0.000 2.482 481 H HA 0.124 4.678 4.556 -0.005 0.000 0.286 481 H C 0.245 175.634 175.328 0.102 0.000 1.017 481 H CA 0.476 56.571 56.048 0.079 0.000 1.322 481 H CB 0.088 29.862 29.762 0.020 0.000 1.426 481 H HN 0.523 nan 8.280 nan 0.000 0.546 482 N N 2.206 120.862 118.700 -0.074 0.000 2.699 482 N HA 0.193 4.931 4.740 -0.004 0.000 0.232 482 N C -0.872 174.697 175.510 0.098 0.000 1.027 482 N CA -0.280 52.725 53.050 -0.076 0.000 0.920 482 N CB 1.304 39.679 38.487 -0.187 0.000 1.148 482 N HN 0.336 nan 8.380 nan 0.000 0.509 483 R N 0.569 121.145 120.500 0.126 0.000 2.490 483 R HA 0.444 4.782 4.340 -0.004 0.000 0.280 483 R C -0.252 176.153 176.300 0.176 0.000 1.077 483 R CA -0.319 55.895 56.100 0.189 0.000 1.065 483 R CB 1.142 31.549 30.300 0.179 0.000 1.003 483 R HN 0.109 nan 8.270 nan 0.000 0.470 484 V N 3.521 123.576 119.914 0.236 0.000 2.656 484 V HA 0.458 4.575 4.120 -0.004 0.000 0.307 484 V C -0.723 175.529 176.094 0.263 0.000 1.051 484 V CA -0.721 61.706 62.300 0.212 0.000 0.893 484 V CB 2.006 33.904 31.823 0.125 0.000 0.999 484 V HN 0.500 nan 8.190 nan 0.000 0.426 485 V N 6.362 126.367 119.914 0.152 0.000 2.841 485 V HA 0.826 4.943 4.120 -0.004 0.000 0.310 485 V C -1.509 174.619 176.094 0.056 0.000 1.090 485 V CA -0.614 61.658 62.300 -0.047 0.000 0.930 485 V CB 1.938 33.648 31.823 -0.189 0.000 1.014 485 V HN 0.844 nan 8.190 nan 0.000 0.425 486 F N 3.449 123.314 119.950 -0.143 0.000 2.576 486 F HA 0.889 5.413 4.527 -0.004 0.000 0.313 486 F C -0.443 175.248 175.800 -0.182 0.000 1.078 486 F CA -0.751 57.188 58.000 -0.101 0.000 0.921 486 F CB 1.815 40.821 39.000 0.009 0.000 1.232 486 F HN 0.504 nan 8.300 nan 0.000 0.459 487 S N 0.090 115.803 115.700 0.021 0.000 2.537 487 S HA 0.526 4.994 4.470 -0.004 0.000 0.301 487 S C 0.342 174.923 174.600 -0.032 0.000 1.092 487 S CA 0.038 58.179 58.200 -0.098 0.000 1.048 487 S CB 1.255 64.407 63.200 -0.080 0.000 1.053 487 S HN 1.011 nan 8.310 nan 0.000 0.501 488 T N 0.957 115.376 114.554 -0.225 0.000 3.134 488 T HA 0.383 4.731 4.350 -0.004 0.000 0.260 488 T C 0.831 175.376 174.700 -0.258 0.000 1.027 488 T CA -0.096 61.860 62.100 -0.240 0.000 0.913 488 T CB -0.224 68.277 68.868 -0.613 0.000 1.046 488 T HN 0.624 nan 8.240 nan 0.000 0.553 489 G N 2.601 111.139 108.800 -0.437 0.000 2.636 489 G HA2 0.424 4.382 3.960 -0.004 0.000 0.246 489 G HA3 0.424 4.382 3.960 -0.004 0.000 0.246 489 G C -1.160 173.439 174.900 -0.500 0.000 1.216 489 G CA -1.345 43.173 45.100 -0.970 0.000 0.854 489 G HN 0.082 nan 8.290 nan 0.000 0.572 490 P HA -0.080 nan 4.420 nan 0.000 0.226 490 P C 1.239 178.436 177.300 -0.171 0.000 1.153 490 P CA 0.892 63.859 63.100 -0.223 0.000 0.777 490 P CB 0.357 31.958 31.700 -0.166 0.000 0.794 491 Q N -0.416 119.260 119.800 -0.206 0.000 2.378 491 Q HA 0.095 4.432 4.340 -0.004 0.000 0.205 491 Q C 0.682 176.622 176.000 -0.100 0.000 0.954 491 Q CA 0.693 56.420 55.803 -0.127 0.000 0.901 491 Q CB -0.007 28.663 28.738 -0.112 0.000 0.981 491 Q HN 0.263 nan 8.270 nan 0.000 0.483 492 S N 0.340 115.966 115.700 -0.123 0.000 2.638 492 S HA 0.289 4.757 4.470 -0.004 0.000 0.298 492 S C -0.173 174.397 174.600 -0.051 0.000 1.111 492 S CA -0.593 57.564 58.200 -0.072 0.000 1.027 492 S CB 1.675 64.835 63.200 -0.067 0.000 1.064 492 S HN 0.071 nan 8.310 nan 0.000 0.525 493 T N 3.439 117.980 114.554 -0.023 0.000 2.777 493 T HA -0.049 4.299 4.350 -0.004 0.000 0.273 493 T C 0.532 175.229 174.700 -0.004 0.000 1.016 493 T CA 0.524 62.618 62.100 -0.011 0.000 1.156 493 T CB -0.466 68.402 68.868 0.000 0.000 1.019 493 T HN 0.613 nan 8.240 nan 0.000 0.503 494 K N 2.056 122.454 120.400 -0.005 0.000 2.485 494 K HA 0.285 4.603 4.320 -0.004 0.000 0.277 494 K C 0.568 177.192 176.600 0.041 0.000 0.990 494 K CA -0.549 55.744 56.287 0.010 0.000 0.994 494 K CB 0.282 32.783 32.500 0.003 0.000 0.906 494 K HN 0.657 nan 8.250 nan 0.000 0.488 495 T N -2.231 112.372 114.554 0.080 0.000 2.841 495 T HA 0.156 4.503 4.350 -0.004 0.000 0.276 495 T C 1.245 176.007 174.700 0.103 0.000 1.003 495 T CA -0.573 61.604 62.100 0.130 0.000 0.995 495 T CB 0.921 69.965 68.868 0.294 0.000 1.260 495 T HN 0.851 nan 8.240 nan 0.000 0.581 496 H N -1.196 117.836 119.070 -0.063 0.000 2.529 496 H HA 0.021 4.575 4.556 -0.005 0.000 0.277 496 H C 1.039 176.373 175.328 0.011 0.000 0.999 496 H CA 0.408 56.380 56.048 -0.127 0.000 1.256 496 H CB -0.163 29.413 29.762 -0.310 0.000 1.402 496 H HN 0.614 nan 8.280 nan 0.000 0.566 497 W N 2.447 123.590 121.300 -0.261 0.000 2.519 497 W HA 0.034 4.691 4.660 -0.005 0.000 0.266 497 W C 0.937 177.537 176.519 0.135 0.000 1.253 497 W CA 0.694 58.077 57.345 0.064 0.000 1.274 497 W CB 0.080 29.580 29.460 0.066 0.000 1.114 497 W HN 0.240 nan 8.180 nan 0.000 0.596 498 K N -0.602 119.928 120.400 0.217 0.000 1.867 498 K HA -0.323 3.994 4.320 -0.004 0.000 0.140 498 K C -0.029 176.620 176.600 0.082 0.000 1.408 498 K CA 1.547 57.889 56.287 0.092 0.000 0.461 498 K CB -1.312 31.201 32.500 0.021 0.000 0.594 498 K HN -0.035 nan 8.250 nan 0.000 0.888 499 Q N -0.203 119.613 119.800 0.028 0.000 2.451 499 Q HA 0.453 4.790 4.340 -0.004 0.000 0.281 499 Q C -1.468 174.507 176.000 -0.042 0.000 1.099 499 Q CA -0.525 55.305 55.803 0.044 0.000 0.806 499 Q CB 2.534 31.279 28.738 0.012 0.000 1.419 499 Q HN 0.416 nan 8.270 nan 0.000 0.427 500 T N 0.743 115.269 114.554 -0.047 0.000 2.767 500 T HA 0.587 4.934 4.350 -0.004 0.000 0.284 500 T C -0.839 173.499 174.700 -0.603 0.000 0.973 500 T CA -0.516 61.378 62.100 -0.344 0.000 0.996 500 T CB 0.627 69.301 68.868 -0.324 0.000 0.927 500 T HN 0.263 nan 8.240 nan 0.000 0.456 501 V N 4.601 124.092 119.914 -0.704 0.000 2.444 501 V HA 0.451 4.568 4.120 -0.004 0.000 0.294 501 V C -0.919 174.705 176.094 -0.783 0.000 1.022 501 V CA -0.949 61.004 62.300 -0.578 0.000 0.850 501 V CB 0.898 32.552 31.823 -0.282 0.000 0.992 501 V HN 0.818 nan 8.190 nan 0.000 0.426 502 F N 5.043 124.760 119.950 -0.389 0.000 2.334 502 F HA 0.528 5.053 4.527 -0.005 0.000 0.367 502 F C 0.327 175.941 175.800 -0.310 0.000 1.115 502 F CA -0.667 56.920 58.000 -0.688 0.000 1.116 502 F CB 0.579 38.815 39.000 -1.272 0.000 1.230 502 F HN 0.223 nan 8.300 nan 0.000 0.484 503 L N 4.396 125.648 121.223 0.048 0.000 2.453 503 L HA 0.161 4.499 4.340 -0.004 0.000 0.272 503 L C 0.079 177.177 176.870 0.379 0.000 1.182 503 L CA -0.258 54.707 54.840 0.207 0.000 0.858 503 L CB 0.344 42.479 42.059 0.127 0.000 1.120 503 L HN 0.499 nan 8.230 nan 0.000 0.474 504 L N 3.495 124.949 121.223 0.385 0.000 2.313 504 L HA 0.091 4.428 4.340 -0.004 0.000 0.282 504 L C 1.561 178.661 176.870 0.385 0.000 1.092 504 L CA -0.035 55.030 54.840 0.376 0.000 0.831 504 L CB 0.876 43.117 42.059 0.303 0.000 1.159 504 L HN 0.777 nan 8.230 nan 0.000 0.442 505 E N 3.298 123.666 120.200 0.280 0.000 2.070 505 E HA -0.163 4.184 4.350 -0.004 0.000 0.197 505 E C 0.052 176.767 176.600 0.192 0.000 1.004 505 E CA 1.427 57.950 56.400 0.206 0.000 0.805 505 E CB 0.316 30.084 29.700 0.113 0.000 0.744 505 E HN 0.508 nan 8.360 nan 0.000 0.451 506 K N 1.487 121.989 120.400 0.170 0.000 2.530 506 K HA 0.342 4.659 4.320 -0.004 0.000 0.230 506 K C -2.557 174.161 176.600 0.196 0.000 1.002 506 K CA -1.842 54.530 56.287 0.142 0.000 1.014 506 K CB 1.834 34.395 32.500 0.101 0.000 1.286 506 K HN -0.002 nan 8.250 nan 0.000 0.480 507 P HA 0.028 nan 4.420 nan 0.000 0.269 507 P C -0.868 176.553 177.300 0.203 0.000 1.217 507 P CA -0.057 63.084 63.100 0.069 0.000 0.783 507 P CB 0.299 31.892 31.700 -0.179 0.000 0.898 508 F N -2.128 117.812 119.950 -0.017 0.000 2.654 508 F HA 0.626 5.150 4.527 -0.005 0.000 0.308 508 F C -0.284 175.517 175.800 0.002 0.000 1.108 508 F CA -1.245 56.754 58.000 -0.001 0.000 0.957 508 F CB 0.710 39.718 39.000 0.013 0.000 1.309 508 F HN 0.296 nan 8.300 nan 0.000 0.446 509 S N 1.461 117.212 115.700 0.085 0.000 2.624 509 S HA 0.828 5.296 4.470 -0.004 0.000 0.263 509 S C -0.877 173.735 174.600 0.021 0.000 1.287 509 S CA -0.399 57.798 58.200 -0.005 0.000 0.990 509 S CB 1.662 64.882 63.200 0.034 0.000 0.950 509 S HN 1.134 nan 8.310 nan 0.000 0.561 510 V N 1.061 120.967 119.914 -0.015 0.000 3.098 510 V HA 0.523 4.640 4.120 -0.004 0.000 0.294 510 V C -1.690 174.406 176.094 0.004 0.000 1.351 510 V CA -0.853 61.444 62.300 -0.005 0.000 0.999 510 V CB 2.677 34.436 31.823 -0.107 0.000 1.104 510 V HN 1.054 nan 8.190 nan 0.000 0.438 511 K N 2.877 123.290 120.400 0.023 0.000 2.316 511 K HA 0.861 5.178 4.320 -0.004 0.000 0.251 511 K C -0.211 176.400 176.600 0.020 0.000 0.934 511 K CA -0.086 56.212 56.287 0.019 0.000 0.802 511 K CB 2.006 34.521 32.500 0.025 0.000 1.171 511 K HN 0.954 nan 8.250 nan 0.000 0.426 512 A N 1.344 124.172 122.820 0.014 0.000 2.565 512 A HA 0.408 4.725 4.320 -0.004 0.000 0.237 512 A C 1.354 178.951 177.584 0.021 0.000 1.053 512 A CA 1.243 53.289 52.037 0.016 0.000 0.755 512 A CB -0.941 18.066 19.000 0.012 0.000 0.980 512 A HN 0.991 nan 8.150 nan 0.000 0.506 513 G N 0.832 109.648 108.800 0.026 0.000 2.336 513 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.233 513 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.233 513 G C 0.415 175.336 174.900 0.034 0.000 1.053 513 G CA 0.492 45.608 45.100 0.028 0.000 0.625 513 G HN 1.155 nan 8.290 nan 0.000 0.511 514 E N 1.280 121.503 120.200 0.038 0.000 2.508 514 E HA 0.376 4.723 4.350 -0.004 0.000 0.266 514 E C 0.475 177.110 176.600 0.058 0.000 1.010 514 E CA 0.345 56.774 56.400 0.048 0.000 0.955 514 E CB 0.341 30.075 29.700 0.056 0.000 0.946 514 E HN 0.981 nan 8.360 nan 0.000 0.454 515 A N 6.577 129.432 122.820 0.058 0.000 2.540 515 A HA 0.254 4.572 4.320 -0.004 0.000 0.340 515 A C -0.289 177.342 177.584 0.079 0.000 1.424 515 A CA -0.516 51.561 52.037 0.066 0.000 0.940 515 A CB 0.270 19.300 19.000 0.050 0.000 1.149 515 A HN 0.645 nan 8.150 nan 0.000 0.505 516 L N 2.869 124.161 121.223 0.115 0.000 2.418 516 L HA 0.232 4.569 4.340 -0.004 0.000 0.274 516 L C -0.223 176.718 176.870 0.119 0.000 1.135 516 L CA 0.238 55.169 54.840 0.152 0.000 0.870 516 L CB 0.544 42.739 42.059 0.226 0.000 1.154 516 L HN 0.630 nan 8.230 nan 0.000 0.462 517 K N 3.868 124.284 120.400 0.026 0.000 2.164 517 K HA 0.772 5.089 4.320 -0.004 0.000 0.258 517 K C -0.126 176.295 176.600 -0.299 0.000 0.951 517 K CA -0.574 55.643 56.287 -0.117 0.000 0.844 517 K CB 2.109 34.553 32.500 -0.094 0.000 1.099 517 K HN 0.752 nan 8.250 nan 0.000 0.435 518 G N 1.113 109.478 108.800 -0.724 0.000 2.548 518 G HA2 0.370 4.328 3.960 -0.004 0.000 0.301 518 G HA3 0.370 4.328 3.960 -0.004 0.000 0.301 518 G C -1.875 172.336 174.900 -1.149 0.000 1.349 518 G CA -0.577 43.944 45.100 -0.966 0.000 0.792 518 G HN 0.397 nan 8.290 nan 0.000 0.481 519 K N -0.678 119.343 120.400 -0.631 0.000 2.464 519 K HA 0.695 5.012 4.320 -0.004 0.000 0.253 519 K C -1.833 174.851 176.600 0.140 0.000 0.933 519 K CA -0.726 55.435 56.287 -0.209 0.000 0.801 519 K CB 2.874 35.300 32.500 -0.123 0.000 1.271 519 K HN 0.621 nan 8.250 nan 0.000 0.430 520 V N 2.471 122.530 119.914 0.242 0.000 2.735 520 V HA 0.613 4.731 4.120 -0.004 0.000 0.310 520 V C -1.428 174.645 176.094 -0.036 0.000 1.061 520 V CA -0.133 62.256 62.300 0.148 0.000 0.913 520 V CB 2.226 34.163 31.823 0.189 0.000 1.005 520 V HN 0.904 nan 8.190 nan 0.000 0.428 521 T N 5.414 119.865 114.554 -0.172 0.000 2.841 521 T HA 0.603 4.950 4.350 -0.004 0.000 0.285 521 T C -1.022 173.415 174.700 -0.438 0.000 0.991 521 T CA -0.340 61.552 62.100 -0.346 0.000 0.966 521 T CB 1.527 70.176 68.868 -0.366 0.000 0.962 521 T HN 0.548 nan 8.240 nan 0.000 0.438 522 V N 4.604 124.164 119.914 -0.589 0.000 2.407 522 V HA 0.498 4.615 4.120 -0.004 0.000 0.291 522 V C -0.529 175.550 176.094 -0.026 0.000 1.018 522 V CA -0.718 61.367 62.300 -0.359 0.000 0.842 522 V CB 1.011 32.506 31.823 -0.546 0.000 0.996 522 V HN 0.926 nan 8.190 nan 0.000 0.426 523 H N 2.199 121.248 119.070 -0.036 0.000 2.895 523 H HA 0.449 5.003 4.556 -0.003 0.000 0.373 523 H C -0.573 174.797 175.328 0.070 0.000 1.174 523 H CA -1.214 54.843 56.048 0.015 0.000 1.144 523 H CB 2.479 32.244 29.762 0.006 0.000 1.793 523 H HN 0.494 nan 8.280 nan 0.000 0.551 524 K N 1.808 122.319 120.400 0.184 0.000 2.436 524 K HA -0.059 4.258 4.320 -0.004 0.000 0.275 524 K C 0.438 177.123 176.600 0.142 0.000 0.999 524 K CA -0.136 56.238 56.287 0.146 0.000 0.980 524 K CB 0.386 32.938 32.500 0.087 0.000 0.919 524 K HN 0.413 nan 8.250 nan 0.000 0.484 525 N N 3.680 122.468 118.700 0.145 0.000 2.434 525 N HA -0.090 4.648 4.740 -0.004 0.000 0.268 525 N C 0.913 176.476 175.510 0.088 0.000 1.256 525 N CA 0.210 53.332 53.050 0.120 0.000 0.914 525 N CB 0.757 39.324 38.487 0.134 0.000 1.088 525 N HN 0.544 nan 8.380 nan 0.000 0.478 526 K N 4.340 124.782 120.400 0.072 0.000 2.160 526 K HA -0.193 4.125 4.320 -0.004 0.000 0.206 526 K C 0.796 177.422 176.600 0.043 0.000 1.047 526 K CA 1.448 57.764 56.287 0.049 0.000 0.930 526 K CB -0.088 32.436 32.500 0.040 0.000 0.720 526 K HN 0.361 nan 8.250 nan 0.000 0.450 527 K N 0.733 121.163 120.400 0.049 0.000 2.076 527 K HA -0.020 4.297 4.320 -0.004 0.000 0.204 527 K C 0.352 176.980 176.600 0.048 0.000 1.051 527 K CA 1.210 57.523 56.287 0.044 0.000 0.949 527 K CB -0.007 32.520 32.500 0.043 0.000 0.726 527 K HN 0.215 nan 8.250 nan 0.000 0.443 528 D N -0.305 120.132 120.400 0.063 0.000 2.440 528 D HA 0.149 4.787 4.640 -0.004 0.000 0.252 528 D C -2.190 174.155 176.300 0.075 0.000 1.180 528 D CA -2.545 51.495 54.000 0.065 0.000 0.894 528 D CB 1.470 42.317 40.800 0.079 0.000 1.111 528 D HN -0.156 nan 8.370 nan 0.000 0.544 529 P HA -0.089 nan 4.420 nan 0.000 0.228 529 P C 1.039 178.372 177.300 0.056 0.000 1.151 529 P CA 0.450 63.582 63.100 0.054 0.000 0.770 529 P CB 0.432 32.149 31.700 0.029 0.000 0.786 530 R N -0.387 120.136 120.500 0.037 0.000 2.189 530 R HA 0.110 4.447 4.340 -0.004 0.000 0.218 530 R C 0.948 177.279 176.300 0.052 0.000 1.074 530 R CA 0.504 56.595 56.100 -0.014 0.000 0.991 530 R CB -0.182 30.074 30.300 -0.073 0.000 0.883 530 R HN 0.187 nan 8.270 nan 0.000 0.457 531 S N 0.579 116.391 115.700 0.186 0.000 2.610 531 S HA 0.383 4.851 4.470 -0.004 0.000 0.273 531 S C 0.011 174.812 174.600 0.335 0.000 1.274 531 S CA -0.536 57.888 58.200 0.373 0.000 1.023 531 S CB 1.356 64.738 63.200 0.304 0.000 0.962 531 S HN 0.060 nan 8.310 nan 0.000 0.523 532 L N 1.530 122.994 121.223 0.402 0.000 2.334 532 L HA 0.554 4.891 4.340 -0.004 0.000 0.272 532 L C -0.144 176.866 176.870 0.233 0.000 1.020 532 L CA -0.548 54.484 54.840 0.320 0.000 0.812 532 L CB 1.978 44.276 42.059 0.399 0.000 1.264 532 L HN 0.523 nan 8.230 nan 0.000 0.439 533 T N 1.507 116.175 114.554 0.189 0.000 2.812 533 T HA 0.528 4.876 4.350 -0.004 0.000 0.282 533 T C -0.644 174.102 174.700 0.077 0.000 0.990 533 T CA -0.375 61.802 62.100 0.128 0.000 0.960 533 T CB 1.839 70.768 68.868 0.100 0.000 0.948 533 T HN 0.173 nan 8.240 nan 0.000 0.438 534 V N 3.717 123.666 119.914 0.059 0.000 2.483 534 V HA 0.477 4.594 4.120 -0.004 0.000 0.297 534 V C -0.056 176.000 176.094 -0.063 0.000 1.027 534 V CA -0.751 61.507 62.300 -0.070 0.000 0.855 534 V CB 1.973 33.655 31.823 -0.234 0.000 0.995 534 V HN 0.965 nan 8.190 nan 0.000 0.424 535 T N 6.590 121.072 114.554 -0.120 0.000 2.756 535 T HA 0.640 4.988 4.350 -0.004 0.000 0.290 535 T C -0.536 174.137 174.700 -0.045 0.000 0.985 535 T CA -0.336 61.722 62.100 -0.070 0.000 0.955 535 T CB 0.924 69.725 68.868 -0.111 0.000 0.930 535 T HN 0.215 nan 8.240 nan 0.000 0.451 536 L N 3.607 124.858 121.223 0.046 0.000 2.282 536 L HA 0.493 4.831 4.340 -0.004 0.000 0.288 536 L C 0.604 177.534 176.870 0.099 0.000 1.033 536 L CA -0.150 54.752 54.840 0.102 0.000 0.807 536 L CB 1.460 43.605 42.059 0.144 0.000 1.209 536 L HN 0.587 nan 8.230 nan 0.000 0.423 537 T N 4.532 119.130 114.554 0.074 0.000 2.779 537 T HA 0.806 5.153 4.350 -0.004 0.000 0.280 537 T C -0.970 173.726 174.700 -0.007 0.000 0.987 537 T CA -0.381 61.722 62.100 0.005 0.000 0.966 537 T CB 1.218 70.056 68.868 -0.049 0.000 0.933 537 T HN 0.338 nan 8.240 nan 0.000 0.442 538 L N 3.169 124.377 121.223 -0.025 0.000 2.672 538 L HA 0.459 4.796 4.340 -0.004 0.000 0.256 538 L C 0.290 177.023 176.870 -0.228 0.000 0.946 538 L CA -0.235 54.574 54.840 -0.051 0.000 0.889 538 L CB 1.661 43.812 42.059 0.152 0.000 1.441 538 L HN 0.812 nan 8.230 nan 0.000 0.418 539 N N 3.541 122.014 118.700 -0.377 0.000 2.696 539 N HA -0.254 4.483 4.740 -0.004 0.000 0.249 539 N C -0.300 175.007 175.510 -0.337 0.000 1.090 539 N CA 1.029 53.727 53.050 -0.586 0.000 0.716 539 N CB -0.468 37.108 38.487 -1.519 0.000 1.020 539 N HN 0.831 nan 8.380 nan 0.000 0.548 540 N N -1.415 117.162 118.700 -0.206 0.000 2.818 540 N HA -0.145 4.592 4.740 -0.004 0.000 0.250 540 N C -1.175 174.273 175.510 -0.103 0.000 1.108 540 N CA 1.424 54.395 53.050 -0.132 0.000 0.745 540 N CB -1.560 36.859 38.487 -0.113 0.000 1.104 540 N HN 0.702 nan 8.380 nan 0.000 0.557 541 S N -2.122 113.519 115.700 -0.099 0.000 2.564 541 S HA 0.724 5.192 4.470 -0.004 0.000 0.274 541 S C -0.344 174.233 174.600 -0.039 0.000 1.124 541 S CA -0.640 57.524 58.200 -0.061 0.000 0.869 541 S CB 2.964 66.136 63.200 -0.048 0.000 1.105 541 S HN 0.016 nan 8.310 nan 0.000 0.472 542 T N 2.008 116.541 114.554 -0.035 0.000 2.829 542 T HA 0.720 5.068 4.350 -0.004 0.000 0.280 542 T C -1.047 173.622 174.700 -0.051 0.000 0.999 542 T CA -0.402 61.678 62.100 -0.032 0.000 0.983 542 T CB 1.556 70.398 68.868 -0.043 0.000 0.968 542 T HN 0.684 nan 8.240 nan 0.000 0.446 543 Q N 1.583 121.346 119.800 -0.061 0.000 2.289 543 Q HA 0.494 4.831 4.340 -0.004 0.000 0.270 543 Q C -1.262 174.568 176.000 -0.283 0.000 1.038 543 Q CA -0.433 55.249 55.803 -0.201 0.000 0.812 543 Q CB 1.701 30.272 28.738 -0.277 0.000 1.300 543 Q HN 0.586 nan 8.270 nan 0.000 0.427 544 T N 4.029 118.394 114.554 -0.315 0.000 2.799 544 T HA 0.525 4.873 4.350 -0.004 0.000 0.286 544 T C -1.044 173.438 174.700 -0.363 0.000 0.973 544 T CA 0.020 61.984 62.100 -0.227 0.000 1.035 544 T CB 0.144 68.941 68.868 -0.118 0.000 0.932 544 T HN 0.387 nan 8.240 nan 0.000 0.469 545 Y N 0.491 120.789 120.300 -0.003 0.000 2.468 545 Y HA 0.629 5.176 4.550 -0.005 0.000 0.342 545 Y C 0.751 176.692 175.900 0.068 0.000 1.021 545 Y CA -1.028 57.112 58.100 0.067 0.000 1.079 545 Y CB 1.885 40.470 38.460 0.208 0.000 1.226 545 Y HN 0.781 nan 8.280 nan 0.000 0.460 546 G N 1.969 110.897 108.800 0.214 0.000 2.415 546 G HA2 0.596 4.553 3.960 -0.004 0.000 0.327 546 G HA3 0.596 4.553 3.960 -0.004 0.000 0.327 546 G C -1.806 173.156 174.900 0.103 0.000 1.182 546 G CA -0.676 44.514 45.100 0.150 0.000 0.924 546 G HN 0.428 nan 8.290 nan 0.000 0.470 547 L N 2.013 123.278 121.223 0.070 0.000 2.265 547 L HA 0.345 4.682 4.340 -0.004 0.000 0.289 547 L C 0.790 177.573 176.870 -0.145 0.000 1.033 547 L CA -0.362 54.386 54.840 -0.154 0.000 0.814 547 L CB 1.339 43.264 42.059 -0.222 0.000 1.203 547 L HN 0.651 nan 8.230 nan 0.000 0.423 548 Q N 0.000 119.697 119.800 -0.172 0.000 2.315 548 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 548 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 548 Q CB 0.000 28.790 28.738 0.087 0.000 1.108 548 Q HN 0.000 nan 8.270 nan 0.000 0.481