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 1yy4_1_B DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSSMXX DATA SEQUENCE XXXXXXXXDS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNA 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 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.801 176.870 -0.115 0.000 1.165 263 L CA 0.000 54.792 54.840 -0.079 0.000 0.813 263 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 264 S N 4.008 119.624 115.700 -0.141 0.000 2.566 264 S HA 0.340 4.807 4.470 -0.006 0.000 0.280 264 S C -1.755 172.661 174.600 -0.306 0.000 1.343 264 S CA -0.115 57.959 58.200 -0.210 0.000 1.036 264 S CB 0.543 63.604 63.200 -0.232 0.000 0.866 264 S HN 0.613 nan 8.310 nan 0.000 0.526 265 P HA -0.158 nan 4.420 nan 0.000 0.216 265 P C 1.463 178.359 177.300 -0.673 0.000 1.153 265 P CA 1.613 64.431 63.100 -0.470 0.000 0.858 265 P CB 0.024 31.419 31.700 -0.508 0.000 0.789 266 E N -0.345 119.184 120.200 -1.119 0.000 2.106 266 E HA -0.226 4.121 4.350 -0.006 0.000 0.192 266 E C 1.962 178.318 176.600 -0.405 0.000 0.984 266 E CA 0.963 56.743 56.400 -1.033 0.000 0.806 266 E CB -0.231 28.863 29.700 -1.010 0.000 0.750 266 E HN 0.306 nan 8.360 nan 0.000 0.458 267 Q N 0.238 119.846 119.800 -0.320 0.000 2.172 267 Q HA -0.097 4.240 4.340 -0.006 0.000 0.200 267 Q C 2.367 178.277 176.000 -0.150 0.000 0.964 267 Q CA 0.812 56.506 55.803 -0.180 0.000 0.855 267 Q CB 0.023 28.672 28.738 -0.149 0.000 0.918 267 Q HN 0.375 nan 8.270 nan 0.000 0.444 268 L N 0.066 121.180 121.223 -0.182 0.000 2.072 268 L HA -0.135 4.201 4.340 -0.006 0.000 0.205 268 L C 2.112 178.915 176.870 -0.112 0.000 1.079 268 L CA 0.709 55.464 54.840 -0.141 0.000 0.752 268 L CB -0.021 41.948 42.059 -0.150 0.000 0.906 268 L HN 0.014 nan 8.230 nan 0.000 0.436 269 V N -0.104 119.742 119.914 -0.113 0.000 2.358 269 V HA -0.279 3.838 4.120 -0.006 0.000 0.246 269 V C 2.426 178.506 176.094 -0.023 0.000 1.047 269 V CA 1.336 63.610 62.300 -0.044 0.000 1.035 269 V CB -0.448 31.402 31.823 0.045 0.000 0.658 269 V HN 0.328 nan 8.190 nan 0.000 0.452 270 L N -0.178 121.026 121.223 -0.033 0.000 2.141 270 L HA -0.104 4.232 4.340 -0.006 0.000 0.209 270 L C 2.521 179.385 176.870 -0.011 0.000 1.094 270 L CA 2.039 56.877 54.840 -0.003 0.000 0.763 270 L CB -1.180 40.872 42.059 -0.012 0.000 0.908 270 L HN 0.322 nan 8.230 nan 0.000 0.437 271 T N -0.831 113.698 114.554 -0.040 0.000 2.857 271 T HA -0.086 4.260 4.350 -0.006 0.000 0.266 271 T C 1.966 176.646 174.700 -0.034 0.000 1.048 271 T CA 0.954 63.028 62.100 -0.043 0.000 1.139 271 T CB -0.098 68.729 68.868 -0.069 0.000 0.874 271 T HN 0.187 nan 8.240 nan 0.000 0.455 272 L N 0.590 121.789 121.223 -0.040 0.000 2.109 272 L HA 0.056 4.392 4.340 -0.006 0.000 0.207 272 L C 2.443 179.332 176.870 0.032 0.000 1.086 272 L CA 0.817 55.648 54.840 -0.014 0.000 0.760 272 L CB -0.523 41.509 42.059 -0.044 0.000 0.910 272 L HN 0.254 nan 8.230 nan 0.000 0.437 273 L N -0.057 121.177 121.223 0.018 0.000 2.012 273 L HA -0.251 4.086 4.340 -0.006 0.000 0.210 273 L C 2.716 179.640 176.870 0.089 0.000 1.073 273 L CA 1.636 56.516 54.840 0.066 0.000 0.748 273 L CB -0.312 41.807 42.059 0.100 0.000 0.891 273 L HN 0.347 nan 8.230 nan 0.000 0.431 274 E N 0.148 120.385 120.200 0.061 0.000 2.153 274 E HA -0.228 4.119 4.350 -0.006 0.000 0.194 274 E C 1.855 178.492 176.600 0.061 0.000 0.988 274 E CA 1.232 57.663 56.400 0.052 0.000 0.811 274 E CB 0.041 29.759 29.700 0.029 0.000 0.746 274 E HN 0.629 nan 8.360 nan 0.000 0.466 275 A N 0.973 123.839 122.820 0.077 0.000 2.206 275 A HA -0.037 4.279 4.320 -0.006 0.000 0.211 275 A C 0.843 178.576 177.584 0.248 0.000 1.158 275 A CA 0.027 52.144 52.037 0.135 0.000 0.761 275 A CB -0.075 18.973 19.000 0.079 0.000 0.801 275 A HN 0.049 nan 8.150 nan 0.000 0.473 276 E N 1.920 122.216 120.200 0.160 0.000 2.729 276 E HA 0.038 4.384 4.350 -0.006 0.000 0.246 276 E C -2.110 174.493 176.600 0.004 0.000 0.984 276 E CA -1.375 55.069 56.400 0.074 0.000 0.951 276 E CB 0.297 30.046 29.700 0.082 0.000 0.914 276 E HN 0.400 nan 8.360 nan 0.000 0.509 277 P HA 0.127 nan 4.420 nan 0.000 0.269 277 P C -2.334 174.827 177.300 -0.233 0.000 1.215 277 P CA -0.972 62.055 63.100 -0.123 0.000 0.780 277 P CB -0.048 31.586 31.700 -0.111 0.000 0.898 278 P HA 0.111 nan 4.420 nan 0.000 0.274 278 P C -0.272 176.859 177.300 -0.282 0.000 1.246 278 P CA -0.074 62.857 63.100 -0.281 0.000 0.795 278 P CB 0.424 31.989 31.700 -0.226 0.000 1.006 279 H N -0.196 118.837 119.070 -0.062 0.000 2.767 279 H HA 0.140 4.693 4.556 -0.005 0.000 0.316 279 H C -0.053 175.274 175.328 -0.002 0.000 1.059 279 H CA -0.193 55.840 56.048 -0.025 0.000 1.461 279 H CB 0.339 30.094 29.762 -0.011 0.000 1.475 279 H HN 0.063 nan 8.280 nan 0.000 0.531 280 V N 6.638 126.661 119.914 0.181 0.000 2.439 280 V HA 0.011 4.127 4.120 -0.006 0.000 0.271 280 V C 0.843 177.019 176.094 0.137 0.000 1.040 280 V CA -0.211 62.196 62.300 0.178 0.000 1.002 280 V CB 0.008 31.960 31.823 0.214 0.000 1.000 280 V HN 0.449 nan 8.190 nan 0.000 0.477 281 L N 6.781 128.072 121.223 0.112 0.000 2.305 281 L HA 0.642 4.978 4.340 -0.006 0.000 0.281 281 L C -0.214 176.700 176.870 0.074 0.000 1.085 281 L CA -0.039 54.849 54.840 0.080 0.000 0.813 281 L CB 1.122 43.219 42.059 0.064 0.000 1.157 281 L HN 0.559 nan 8.230 nan 0.000 0.436 282 I N 1.167 121.776 120.570 0.065 0.000 2.752 282 I HA 0.312 4.478 4.170 -0.006 0.000 0.295 282 I C -0.628 175.520 176.117 0.052 0.000 1.219 282 I CA -0.100 61.237 61.300 0.061 0.000 1.030 282 I CB 2.409 40.452 38.000 0.073 0.000 1.259 282 I HN 0.511 nan 8.210 nan 0.000 0.423 283 S N 6.106 121.832 115.700 0.043 0.000 2.499 283 S HA 0.393 4.860 4.470 -0.006 0.000 0.279 283 S C -0.184 174.437 174.600 0.036 0.000 1.219 283 S CA -0.571 57.648 58.200 0.031 0.000 1.062 283 S CB 0.956 64.166 63.200 0.016 0.000 0.978 283 S HN 0.549 nan 8.310 nan 0.000 0.489 284 R N 4.030 124.548 120.500 0.030 0.000 2.489 284 R HA 0.117 4.454 4.340 -0.006 0.000 0.287 284 R C -2.216 174.042 176.300 -0.070 0.000 1.053 284 R CA -1.211 54.901 56.100 0.020 0.000 1.036 284 R CB 0.055 30.358 30.300 0.005 0.000 0.966 284 R HN 0.359 nan 8.270 nan 0.000 0.432 285 P HA -0.089 nan 4.420 nan 0.000 0.266 285 P C 0.304 177.494 177.300 -0.183 0.000 1.186 285 P CA 0.202 63.223 63.100 -0.132 0.000 0.767 285 P CB 0.653 32.269 31.700 -0.140 0.000 0.820 286 S N 1.515 117.145 115.700 -0.117 0.000 2.368 286 S HA -0.027 4.439 4.470 -0.006 0.000 0.225 286 S C 1.143 175.664 174.600 -0.132 0.000 1.030 286 S CA 0.731 58.868 58.200 -0.105 0.000 0.999 286 S CB -0.731 62.430 63.200 -0.064 0.000 0.844 286 S HN 0.784 nan 8.310 nan 0.000 0.459 287 A N 2.490 125.229 122.820 -0.136 0.000 2.264 287 A HA 0.690 5.007 4.320 -0.006 0.000 0.304 287 A C -2.617 174.839 177.584 -0.214 0.000 1.100 287 A CA -1.950 50.008 52.037 -0.132 0.000 0.839 287 A CB -0.406 18.544 19.000 -0.082 0.000 1.121 287 A HN 0.235 nan 8.150 nan 0.000 0.496 288 P HA 0.183 nan 4.420 nan 0.000 0.265 288 P C -0.598 176.619 177.300 -0.138 0.000 1.193 288 P CA 0.231 63.222 63.100 -0.182 0.000 0.765 288 P CB 0.028 31.691 31.700 -0.062 0.000 0.823 289 F N 0.977 120.917 119.950 -0.017 0.000 2.646 289 F HA 0.077 4.600 4.527 -0.007 0.000 0.363 289 F C 1.718 177.504 175.800 -0.024 0.000 1.143 289 F CA 0.774 58.760 58.000 -0.023 0.000 1.356 289 F CB -0.409 38.572 39.000 -0.032 0.000 1.055 289 F HN 0.265 nan 8.300 nan 0.000 0.606 290 T N -1.751 112.924 114.554 0.200 0.000 2.888 290 T HA 0.318 4.665 4.350 -0.006 0.000 0.288 290 T C 0.759 175.508 174.700 0.081 0.000 1.063 290 T CA -0.755 61.403 62.100 0.097 0.000 1.010 290 T CB 1.639 70.543 68.868 0.060 0.000 1.214 290 T HN 0.675 nan 8.240 nan 0.000 0.533 291 E N 0.117 120.340 120.200 0.037 0.000 2.077 291 E HA -0.121 4.225 4.350 -0.006 0.000 0.193 291 E C 2.221 178.836 176.600 0.024 0.000 0.989 291 E CA 1.393 57.801 56.400 0.015 0.000 0.800 291 E CB -0.467 29.238 29.700 0.007 0.000 0.746 291 E HN 0.733 nan 8.360 nan 0.000 0.452 292 A N 0.853 123.693 122.820 0.033 0.000 1.841 292 A HA -0.202 4.115 4.320 -0.006 0.000 0.214 292 A C 2.353 179.969 177.584 0.053 0.000 1.195 292 A CA 2.156 54.214 52.037 0.034 0.000 0.611 292 A CB -1.035 17.983 19.000 0.030 0.000 0.835 292 A HN 0.448 nan 8.150 nan 0.000 0.443 293 S N -0.264 115.484 115.700 0.080 0.000 2.380 293 S HA -0.325 4.142 4.470 -0.006 0.000 0.229 293 S C 2.094 176.791 174.600 0.161 0.000 1.043 293 S CA 2.127 60.398 58.200 0.119 0.000 1.038 293 S CB -0.672 62.612 63.200 0.141 0.000 0.872 293 S HN 0.578 nan 8.310 nan 0.000 0.456 294 M N 0.209 119.896 119.600 0.145 0.000 2.077 294 M HA 0.025 4.501 4.480 -0.006 0.000 0.261 294 M C 2.157 178.434 176.300 -0.039 0.000 1.070 294 M CA 1.576 56.873 55.300 -0.004 0.000 1.125 294 M CB -0.210 32.255 32.600 -0.224 0.000 1.339 294 M HN 0.240 nan 8.290 nan 0.000 0.409 295 M N -0.344 119.250 119.600 -0.009 0.000 2.279 295 M HA -0.195 4.282 4.480 -0.006 0.000 0.264 295 M C 2.182 178.492 176.300 0.016 0.000 1.062 295 M CA 1.548 56.852 55.300 0.007 0.000 1.099 295 M CB -1.139 31.471 32.600 0.017 0.000 1.394 295 M HN 0.436 nan 8.290 nan 0.000 0.426 296 M N -0.005 119.613 119.600 0.030 0.000 2.117 296 M HA -0.098 4.378 4.480 -0.006 0.000 0.262 296 M C 2.201 178.524 176.300 0.040 0.000 1.065 296 M CA 1.738 57.061 55.300 0.039 0.000 1.114 296 M CB -0.318 32.312 32.600 0.050 0.000 1.361 296 M HN 0.101 nan 8.290 nan 0.000 0.408 297 S N -0.135 115.592 115.700 0.043 0.000 2.406 297 S HA 0.029 4.496 4.470 -0.006 0.000 0.228 297 S C 1.803 176.400 174.600 -0.006 0.000 1.020 297 S CA 0.957 59.181 58.200 0.039 0.000 0.965 297 S CB -0.363 62.887 63.200 0.084 0.000 0.798 297 S HN 0.463 nan 8.310 nan 0.000 0.488 298 L N 1.352 122.546 121.223 -0.048 0.000 2.131 298 L HA -0.060 4.276 4.340 -0.006 0.000 0.206 298 L C 2.867 179.761 176.870 0.041 0.000 1.087 298 L CA 1.492 56.299 54.840 -0.054 0.000 0.767 298 L CB -1.140 40.864 42.059 -0.092 0.000 0.917 298 L HN 0.455 nan 8.230 nan 0.000 0.441 299 T N -3.100 111.480 114.554 0.043 0.000 2.857 299 T HA -0.125 4.221 4.350 -0.006 0.000 0.266 299 T C 1.852 176.583 174.700 0.052 0.000 1.048 299 T CA 0.637 62.771 62.100 0.057 0.000 1.139 299 T CB -0.090 68.800 68.868 0.036 0.000 0.874 299 T HN 0.201 nan 8.240 nan 0.000 0.455 300 K N 0.452 120.880 120.400 0.047 0.000 2.025 300 K HA 0.076 4.393 4.320 -0.006 0.000 0.207 300 K C 2.246 178.881 176.600 0.059 0.000 1.049 300 K CA 1.111 57.426 56.287 0.047 0.000 0.933 300 K CB -0.465 32.062 32.500 0.046 0.000 0.714 300 K HN 0.211 nan 8.250 nan 0.000 0.438 301 L N 1.439 122.705 121.223 0.072 0.000 2.012 301 L HA -0.183 4.153 4.340 -0.006 0.000 0.210 301 L C 2.231 179.169 176.870 0.113 0.000 1.073 301 L CA 2.049 56.949 54.840 0.099 0.000 0.748 301 L CB -0.824 41.307 42.059 0.120 0.000 0.891 301 L HN 0.138 nan 8.230 nan 0.000 0.431 302 A N -0.793 122.102 122.820 0.125 0.000 1.883 302 A HA -0.327 3.990 4.320 -0.006 0.000 0.217 302 A C 2.106 179.743 177.584 0.089 0.000 1.186 302 A CA 2.117 54.243 52.037 0.149 0.000 0.624 302 A CB -1.233 17.887 19.000 0.200 0.000 0.822 302 A HN 0.630 nan 8.150 nan 0.000 0.444 303 D N -0.805 119.622 120.400 0.044 0.000 2.092 303 D HA -0.167 4.469 4.640 -0.006 0.000 0.193 303 D C 2.001 178.295 176.300 -0.010 0.000 0.994 303 D CA 1.815 55.812 54.000 -0.005 0.000 0.828 303 D CB -0.048 40.749 40.800 -0.004 0.000 0.963 303 D HN 0.489 nan 8.370 nan 0.000 0.450 304 K N 0.016 120.422 120.400 0.010 0.000 2.097 304 K HA -0.120 4.197 4.320 -0.006 0.000 0.206 304 K C 2.186 178.781 176.600 -0.007 0.000 1.049 304 K CA 1.095 57.370 56.287 -0.020 0.000 0.933 304 K CB -0.061 32.457 32.500 0.030 0.000 0.717 304 K HN 0.289 nan 8.250 nan 0.000 0.442 305 E N 0.831 121.083 120.200 0.087 0.000 2.204 305 E HA -0.112 4.234 4.350 -0.006 0.000 0.194 305 E C 1.980 178.644 176.600 0.106 0.000 0.989 305 E CA 0.573 57.059 56.400 0.143 0.000 0.824 305 E CB 0.007 29.793 29.700 0.144 0.000 0.756 305 E HN 0.236 nan 8.360 nan 0.000 0.477 306 L N 0.366 121.625 121.223 0.060 0.000 2.046 306 L HA -0.181 4.156 4.340 -0.006 0.000 0.208 306 L C 2.411 179.293 176.870 0.020 0.000 1.077 306 L CA 0.726 55.591 54.840 0.043 0.000 0.747 306 L CB -0.358 41.681 42.059 -0.034 0.000 0.896 306 L HN 0.065 nan 8.230 nan 0.000 0.432 307 V N -0.882 119.003 119.914 -0.049 0.000 2.287 307 V HA -0.317 3.799 4.120 -0.006 0.000 0.248 307 V C 2.484 178.557 176.094 -0.035 0.000 1.053 307 V CA 1.713 63.958 62.300 -0.090 0.000 1.027 307 V CB -0.836 30.864 31.823 -0.205 0.000 0.646 307 V HN 0.461 nan 8.190 nan 0.000 0.447 308 H N -1.105 117.999 119.070 0.056 0.000 2.457 308 H HA -0.049 4.504 4.556 -0.006 0.000 0.294 308 H C 2.136 177.530 175.328 0.110 0.000 1.064 308 H CA 1.739 57.828 56.048 0.068 0.000 1.330 308 H CB -0.216 29.574 29.762 0.047 0.000 1.395 308 H HN 0.398 nan 8.280 nan 0.000 0.541 309 M N 0.149 119.881 119.600 0.219 0.000 2.175 309 M HA -0.124 4.352 4.480 -0.006 0.000 0.264 309 M C 1.481 177.954 176.300 0.290 0.000 1.063 309 M CA 1.129 56.581 55.300 0.252 0.000 1.119 309 M CB 0.156 32.865 32.600 0.182 0.000 1.377 309 M HN 0.038 nan 8.290 nan 0.000 0.415 310 I N -0.176 120.494 120.570 0.167 0.000 2.315 310 I HA -0.194 3.972 4.170 -0.006 0.000 0.248 310 I C 2.331 178.503 176.117 0.091 0.000 1.117 310 I CA 1.177 62.542 61.300 0.108 0.000 1.404 310 I CB -1.770 36.275 38.000 0.075 0.000 1.071 310 I HN 0.281 nan 8.210 nan 0.000 0.419 311 S N 0.139 115.916 115.700 0.130 0.000 2.368 311 S HA -0.219 4.248 4.470 -0.006 0.000 0.224 311 S C 1.689 176.350 174.600 0.102 0.000 1.029 311 S CA 1.252 59.520 58.200 0.113 0.000 0.988 311 S CB -0.525 62.765 63.200 0.151 0.000 0.838 311 S HN 0.642 nan 8.310 nan 0.000 0.462 312 W N 2.778 124.060 121.300 -0.030 0.000 2.335 312 W HA -0.157 4.500 4.660 -0.005 0.000 0.311 312 W C 2.378 178.807 176.519 -0.150 0.000 1.213 312 W CA 1.310 58.610 57.345 -0.075 0.000 1.274 312 W CB -0.775 28.643 29.460 -0.070 0.000 1.148 312 W HN 0.233 nan 8.180 nan 0.000 0.498 313 A N 0.832 123.388 122.820 -0.441 0.000 1.908 313 A HA -0.230 4.087 4.320 -0.006 0.000 0.218 313 A C 1.936 179.091 177.584 -0.716 0.000 1.181 313 A CA 2.019 53.468 52.037 -0.981 0.000 0.627 313 A CB -0.802 17.659 19.000 -0.898 0.000 0.818 313 A HN 0.420 nan 8.150 nan 0.000 0.445 314 K N -0.436 119.824 120.400 -0.233 0.000 2.574 314 K HA -0.033 4.284 4.320 -0.006 0.000 0.193 314 K C 1.063 177.625 176.600 -0.063 0.000 1.035 314 K CA 0.977 57.277 56.287 0.021 0.000 0.982 314 K CB -0.023 32.515 32.500 0.063 0.000 0.795 314 K HN 0.436 nan 8.250 nan 0.000 0.491 315 K N 0.386 120.663 120.400 -0.204 0.000 2.358 315 K HA 0.204 4.520 4.320 -0.006 0.000 0.200 315 K C 0.149 176.597 176.600 -0.253 0.000 1.030 315 K CA -0.076 56.104 56.287 -0.179 0.000 1.097 315 K CB 0.611 33.023 32.500 -0.147 0.000 0.862 315 K HN 0.028 nan 8.250 nan 0.000 0.534 316 I N 3.740 124.082 120.570 -0.381 0.000 2.421 316 I HA 0.071 4.238 4.170 -0.006 0.000 0.291 316 I C -2.249 173.773 176.117 -0.158 0.000 1.089 316 I CA -2.279 58.800 61.300 -0.368 0.000 1.354 316 I CB 0.434 38.092 38.000 -0.571 0.000 1.413 316 I HN -0.253 nan 8.210 nan 0.000 0.513 317 P HA -0.148 nan 4.420 nan 0.000 0.248 317 P C 0.850 178.118 177.300 -0.053 0.000 1.127 317 P CA 1.127 64.176 63.100 -0.086 0.000 0.801 317 P CB 0.031 31.669 31.700 -0.104 0.000 0.732 318 G N 2.641 111.428 108.800 -0.022 0.000 2.176 318 G HA2 -0.374 3.583 3.960 -0.006 0.000 0.253 318 G HA3 -0.374 3.583 3.960 -0.006 0.000 0.253 318 G C 0.713 175.621 174.900 0.014 0.000 0.979 318 G CA 0.121 45.215 45.100 -0.009 0.000 0.641 318 G HN 0.487 nan 8.290 nan 0.000 0.530 319 F N 2.101 121.982 119.950 -0.115 0.000 2.075 319 F HA -0.033 4.491 4.527 -0.005 0.000 0.297 319 F C 2.734 178.485 175.800 -0.081 0.000 1.113 319 F CA 2.994 60.927 58.000 -0.113 0.000 1.218 319 F CB -0.447 38.452 39.000 -0.168 0.000 0.984 319 F HN 0.461 nan 8.300 nan 0.000 0.472 320 V N -1.697 118.195 119.914 -0.038 0.000 2.720 320 V HA -0.221 3.895 4.120 -0.006 0.000 0.256 320 V C 1.813 177.813 176.094 -0.158 0.000 1.082 320 V CA 2.059 64.286 62.300 -0.123 0.000 1.101 320 V CB -1.134 30.682 31.823 -0.011 0.000 0.693 320 V HN 0.463 nan 8.190 nan 0.000 0.479 321 E N 0.604 120.731 120.200 -0.122 0.000 2.208 321 E HA 0.073 4.420 4.350 -0.006 0.000 0.193 321 E C 0.869 177.395 176.600 -0.123 0.000 0.988 321 E CA 0.257 56.601 56.400 -0.094 0.000 0.828 321 E CB -0.114 29.555 29.700 -0.052 0.000 0.763 321 E HN 0.620 nan 8.360 nan 0.000 0.478 322 L N 1.543 122.645 121.223 -0.201 0.000 2.479 322 L HA 0.003 4.339 4.340 -0.006 0.000 0.270 322 L C 0.937 177.699 176.870 -0.180 0.000 1.236 322 L CA -0.436 54.286 54.840 -0.197 0.000 0.823 322 L CB 0.176 42.053 42.059 -0.303 0.000 1.098 322 L HN 0.038 nan 8.230 nan 0.000 0.500 323 S N 0.665 116.304 115.700 -0.103 0.000 2.579 323 S HA 0.062 4.529 4.470 -0.006 0.000 0.275 323 S C 0.803 175.338 174.600 -0.108 0.000 1.345 323 S CA -0.646 57.527 58.200 -0.045 0.000 1.031 323 S CB 0.944 64.183 63.200 0.066 0.000 0.892 323 S HN 0.581 nan 8.310 nan 0.000 0.529 324 L N 1.945 123.080 121.223 -0.147 0.000 2.079 324 L HA 0.018 4.354 4.340 -0.006 0.000 0.210 324 L C 1.899 178.582 176.870 -0.311 0.000 1.081 324 L CA 1.804 56.473 54.840 -0.285 0.000 0.752 324 L CB -0.740 41.079 42.059 -0.401 0.000 0.896 324 L HN 0.811 nan 8.230 nan 0.000 0.433 325 F N -0.262 119.660 119.950 -0.046 0.000 2.333 325 F HA -0.184 4.340 4.527 -0.006 0.000 0.300 325 F C 2.168 177.955 175.800 -0.021 0.000 1.083 325 F CA 1.168 59.154 58.000 -0.023 0.000 1.395 325 F CB -0.433 38.557 39.000 -0.016 0.000 1.056 325 F HN 0.206 nan 8.300 nan 0.000 0.529 326 D N -0.302 120.145 120.400 0.078 0.000 2.149 326 D HA -0.107 4.530 4.640 -0.006 0.000 0.206 326 D C 2.182 178.475 176.300 -0.011 0.000 0.967 326 D CA 0.889 54.906 54.000 0.028 0.000 0.848 326 D CB -0.486 40.300 40.800 -0.024 0.000 0.998 326 D HN 0.291 nan 8.370 nan 0.000 0.474 327 Q N 0.344 120.053 119.800 -0.153 0.000 2.152 327 Q HA -0.124 4.213 4.340 -0.006 0.000 0.206 327 Q C 2.266 178.341 176.000 0.124 0.000 0.985 327 Q CA 0.937 56.640 55.803 -0.167 0.000 0.863 327 Q CB 0.069 28.557 28.738 -0.417 0.000 0.904 327 Q HN 0.144 nan 8.270 nan 0.000 0.422 328 V N 0.427 120.367 119.914 0.044 0.000 2.323 328 V HA -0.239 3.878 4.120 -0.006 0.000 0.244 328 V C 2.278 178.446 176.094 0.124 0.000 1.041 328 V CA 1.849 64.193 62.300 0.074 0.000 1.025 328 V CB -0.522 31.309 31.823 0.014 0.000 0.656 328 V HN 0.304 nan 8.190 nan 0.000 0.451 329 R N -0.210 120.365 120.500 0.124 0.000 2.096 329 R HA -0.120 4.217 4.340 -0.006 0.000 0.235 329 R C 2.262 178.654 176.300 0.154 0.000 1.127 329 R CA 1.464 57.645 56.100 0.134 0.000 0.968 329 R CB -0.240 30.131 30.300 0.118 0.000 0.861 329 R HN 0.448 nan 8.270 nan 0.000 0.440 330 L N 0.459 121.786 121.223 0.174 0.000 1.994 330 L HA -0.214 4.122 4.340 -0.006 0.000 0.208 330 L C 2.482 179.485 176.870 0.221 0.000 1.071 330 L CA 1.328 56.289 54.840 0.202 0.000 0.745 330 L CB -0.530 41.696 42.059 0.278 0.000 0.892 330 L HN 0.259 nan 8.230 nan 0.000 0.431 331 L N -0.478 120.894 121.223 0.249 0.000 2.046 331 L HA -0.201 4.136 4.340 -0.006 0.000 0.208 331 L C 2.554 179.615 176.870 0.319 0.000 1.077 331 L CA 1.271 56.265 54.840 0.256 0.000 0.747 331 L CB -0.555 41.635 42.059 0.219 0.000 0.896 331 L HN 0.303 nan 8.230 nan 0.000 0.432 332 E N -0.057 120.301 120.200 0.262 0.000 2.118 332 E HA -0.203 4.144 4.350 -0.006 0.000 0.195 332 E C 2.193 179.027 176.600 0.389 0.000 0.992 332 E CA 1.652 58.236 56.400 0.307 0.000 0.804 332 E CB -0.041 29.775 29.700 0.192 0.000 0.741 332 E HN 0.535 nan 8.360 nan 0.000 0.458 333 S N -0.375 115.476 115.700 0.252 0.000 2.524 333 S HA -0.025 4.441 4.470 -0.006 0.000 0.216 333 S C 1.999 176.651 174.600 0.086 0.000 0.987 333 S CA 0.393 58.690 58.200 0.161 0.000 0.909 333 S CB 0.043 63.314 63.200 0.118 0.000 0.781 333 S HN 0.482 nan 8.310 nan 0.000 0.521 334 C N -0.207 119.170 119.300 0.128 0.000 3.559 334 C HA 0.471 4.928 4.460 -0.006 0.000 0.314 334 C C 2.357 177.359 174.990 0.021 0.000 1.419 334 C CA -0.427 58.617 59.018 0.043 0.000 1.775 334 C CB -1.564 26.232 27.740 0.094 0.000 2.430 334 C HN 0.760 nan 8.230 nan 0.000 0.686 335 W N 1.727 123.067 121.300 0.068 0.000 2.308 335 W HA -0.251 4.405 4.660 -0.006 0.000 0.301 335 W C 1.832 178.376 176.519 0.041 0.000 1.220 335 W CA 1.596 58.975 57.345 0.057 0.000 1.240 335 W CB -1.216 28.279 29.460 0.059 0.000 1.142 335 W HN 0.362 nan 8.180 nan 0.000 0.521 336 M N 1.812 120.927 119.600 -0.809 0.000 2.200 336 M HA -0.046 4.430 4.480 -0.006 0.000 0.265 336 M C 2.065 178.208 176.300 -0.262 0.000 1.066 336 M CA 1.863 56.758 55.300 -0.675 0.000 1.127 336 M CB -0.711 31.299 32.600 -0.985 0.000 1.379 336 M HN 0.038 nan 8.290 nan 0.000 0.420 337 E N -1.036 119.041 120.200 -0.205 0.000 2.077 337 E HA -0.158 4.189 4.350 -0.006 0.000 0.193 337 E C 1.921 178.489 176.600 -0.052 0.000 0.989 337 E CA 1.584 57.931 56.400 -0.089 0.000 0.800 337 E CB -0.259 29.412 29.700 -0.048 0.000 0.746 337 E HN 0.344 nan 8.360 nan 0.000 0.452 338 V N 1.560 121.451 119.914 -0.038 0.000 2.427 338 V HA -0.240 3.876 4.120 -0.006 0.000 0.248 338 V C 2.289 178.339 176.094 -0.074 0.000 1.051 338 V CA 1.349 63.608 62.300 -0.067 0.000 1.048 338 V CB -0.424 31.370 31.823 -0.048 0.000 0.666 338 V HN 0.260 nan 8.190 nan 0.000 0.456 339 L N -1.047 120.167 121.223 -0.016 0.000 1.994 339 L HA -0.219 4.117 4.340 -0.006 0.000 0.208 339 L C 2.556 179.409 176.870 -0.029 0.000 1.071 339 L CA 1.917 56.764 54.840 0.011 0.000 0.745 339 L CB -0.450 41.664 42.059 0.091 0.000 0.892 339 L HN 0.298 nan 8.230 nan 0.000 0.431 340 M N -1.410 118.161 119.600 -0.049 0.000 2.296 340 M HA -0.223 4.253 4.480 -0.006 0.000 0.265 340 M C 2.246 178.513 176.300 -0.055 0.000 1.064 340 M CA 1.453 56.710 55.300 -0.072 0.000 1.109 340 M CB -0.246 32.315 32.600 -0.065 0.000 1.396 340 M HN 0.262 nan 8.290 nan 0.000 0.430 341 M N 0.568 120.150 119.600 -0.030 0.000 2.200 341 M HA 0.023 4.500 4.480 -0.006 0.000 0.265 341 M C 1.935 178.262 176.300 0.045 0.000 1.066 341 M CA 1.700 56.992 55.300 -0.014 0.000 1.127 341 M CB -0.774 31.812 32.600 -0.024 0.000 1.379 341 M HN 0.178 nan 8.290 nan 0.000 0.420 342 G N 0.125 108.949 108.800 0.041 0.000 2.404 342 G HA2 -0.160 3.796 3.960 -0.006 0.000 0.215 342 G HA3 -0.160 3.796 3.960 -0.006 0.000 0.215 342 G C 1.395 176.302 174.900 0.012 0.000 1.174 342 G CA 0.948 46.107 45.100 0.097 0.000 0.780 342 G HN 0.482 nan 8.290 nan 0.000 0.537 343 L N 0.790 121.964 121.223 -0.081 0.000 1.956 343 L HA -0.089 4.248 4.340 -0.006 0.000 0.216 343 L C 2.912 179.654 176.870 -0.213 0.000 1.073 343 L CA 2.114 56.822 54.840 -0.219 0.000 0.762 343 L CB -0.568 41.273 42.059 -0.363 0.000 0.889 343 L HN 0.270 nan 8.230 nan 0.000 0.433 344 M N -1.765 117.742 119.600 -0.155 0.000 2.108 344 M HA -0.330 4.147 4.480 -0.006 0.000 0.257 344 M C 2.258 178.503 176.300 -0.092 0.000 1.071 344 M CA 2.547 57.784 55.300 -0.105 0.000 1.093 344 M CB -0.970 31.613 32.600 -0.029 0.000 1.345 344 M HN 0.635 nan 8.290 nan 0.000 0.403 345 W N 1.730 122.820 121.300 -0.351 0.000 2.338 345 W HA -0.218 4.441 4.660 -0.003 0.000 0.304 345 W C 2.086 178.411 176.519 -0.322 0.000 1.212 345 W CA 1.409 58.473 57.345 -0.468 0.000 1.264 345 W CB -0.263 28.645 29.460 -0.920 0.000 1.142 345 W HN 0.196 nan 8.180 nan 0.000 0.512 346 R N -0.012 120.304 120.500 -0.306 0.000 2.115 346 R HA -0.088 4.248 4.340 -0.006 0.000 0.230 346 R C 2.063 178.148 176.300 -0.359 0.000 1.111 346 R CA 1.638 57.510 56.100 -0.380 0.000 0.976 346 R CB -0.550 29.592 30.300 -0.263 0.000 0.870 346 R HN 0.037 nan 8.270 nan 0.000 0.445 347 S N 0.672 116.205 115.700 -0.280 0.000 2.575 347 S HA 0.010 4.477 4.470 -0.006 0.000 0.215 347 S C 1.521 176.069 174.600 -0.087 0.000 0.966 347 S CA -0.159 57.926 58.200 -0.192 0.000 0.911 347 S CB 0.041 63.128 63.200 -0.188 0.000 0.780 347 S HN 0.139 nan 8.310 nan 0.000 0.514 348 I N 3.228 123.690 120.570 -0.179 0.000 2.113 348 I HA -0.261 3.906 4.170 -0.006 0.000 0.242 348 I C 0.512 176.571 176.117 -0.096 0.000 1.057 348 I CA 1.739 62.948 61.300 -0.152 0.000 1.314 348 I CB -0.056 37.731 38.000 -0.355 0.000 1.022 348 I HN 0.127 nan 8.210 nan 0.000 0.408 349 D N -0.307 120.034 120.400 -0.097 0.000 2.690 349 D HA 0.114 4.750 4.640 -0.006 0.000 0.236 349 D C -0.407 175.668 176.300 -0.374 0.000 1.218 349 D CA 0.259 54.149 54.000 -0.183 0.000 0.829 349 D CB -0.413 40.237 40.800 -0.250 0.000 1.009 349 D HN 0.530 nan 8.370 nan 0.000 0.482 350 H N -0.163 118.842 119.070 -0.110 0.000 2.696 350 H HA 0.181 4.734 4.556 -0.004 0.000 0.221 350 H C -2.418 172.877 175.328 -0.055 0.000 1.399 350 H CA -1.257 54.743 56.048 -0.080 0.000 1.408 350 H CB 0.746 30.454 29.762 -0.091 0.000 1.853 350 H HN -0.017 nan 8.280 nan 0.000 0.546 351 P HA -0.015 nan 4.420 nan 0.000 0.266 351 P C 1.290 178.612 177.300 0.037 0.000 1.186 351 P CA 1.631 64.743 63.100 0.020 0.000 0.767 351 P CB 0.966 32.666 31.700 -0.000 0.000 0.820 352 G N 0.877 109.700 108.800 0.038 0.000 2.302 352 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.263 352 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.263 352 G C 0.253 175.190 174.900 0.062 0.000 0.995 352 G CA 0.915 46.044 45.100 0.048 0.000 0.622 352 G HN 0.686 nan 8.290 nan 0.000 0.538 353 K N -0.062 120.374 120.400 0.060 0.000 2.207 353 K HA 0.794 5.110 4.320 -0.006 0.000 0.255 353 K C -0.278 176.317 176.600 -0.007 0.000 0.941 353 K CA -0.638 55.682 56.287 0.056 0.000 0.825 353 K CB 1.176 33.721 32.500 0.076 0.000 1.119 353 K HN 0.126 nan 8.250 nan 0.000 0.430 354 L N 5.043 126.255 121.223 -0.017 0.000 2.295 354 L HA 0.419 4.755 4.340 -0.006 0.000 0.281 354 L C -0.585 176.184 176.870 -0.168 0.000 1.018 354 L CA -0.777 53.962 54.840 -0.169 0.000 0.841 354 L CB 1.011 42.939 42.059 -0.219 0.000 1.218 354 L HN 0.479 nan 8.230 nan 0.000 0.424 355 I N 3.893 124.294 120.570 -0.281 0.000 2.243 355 I HA 0.015 4.181 4.170 -0.006 0.000 0.297 355 I C 0.811 176.785 176.117 -0.239 0.000 1.161 355 I CA 0.241 61.398 61.300 -0.238 0.000 1.298 355 I CB -0.331 37.459 38.000 -0.350 0.000 1.475 355 I HN 0.555 nan 8.210 nan 0.000 0.561 356 F N 3.276 123.153 119.950 -0.122 0.000 2.407 356 F HA 0.188 4.711 4.527 -0.006 0.000 0.299 356 F C 1.307 177.067 175.800 -0.067 0.000 1.097 356 F CA 0.498 58.446 58.000 -0.087 0.000 1.422 356 F CB 0.181 39.144 39.000 -0.061 0.000 1.067 356 F HN 0.542 nan 8.300 nan 0.000 0.539 357 A N -1.711 121.156 122.820 0.078 0.000 2.583 357 A HA 0.437 4.753 4.320 -0.006 0.000 0.292 357 A C -2.137 175.411 177.584 -0.060 0.000 1.045 357 A CA -1.015 51.021 52.037 -0.001 0.000 0.672 357 A CB -0.013 19.028 19.000 0.069 0.000 1.283 357 A HN -0.147 nan 8.150 nan 0.000 0.419 358 P HA -0.178 nan 4.420 nan 0.000 0.217 358 P C 0.589 177.861 177.300 -0.048 0.000 1.151 358 P CA 2.266 65.302 63.100 -0.106 0.000 0.849 358 P CB 0.334 31.980 31.700 -0.091 0.000 0.787 359 D N -2.607 117.788 120.400 -0.009 0.000 2.407 359 D HA 0.023 4.660 4.640 -0.006 0.000 0.208 359 D C 0.124 176.450 176.300 0.045 0.000 1.083 359 D CA -0.055 53.953 54.000 0.012 0.000 0.844 359 D CB -0.170 40.638 40.800 0.014 0.000 0.967 359 D HN -0.089 nan 8.370 nan 0.000 0.506 360 L N 1.906 123.170 121.223 0.068 0.000 2.719 360 L HA 0.414 4.750 4.340 -0.006 0.000 0.236 360 L C -1.254 175.715 176.870 0.166 0.000 1.221 360 L CA -0.625 54.294 54.840 0.131 0.000 1.048 360 L CB 0.696 42.835 42.059 0.133 0.000 1.364 360 L HN -0.253 nan 8.230 nan 0.000 0.447 361 V N 3.794 123.789 119.914 0.135 0.000 2.432 361 V HA 0.303 4.419 4.120 -0.006 0.000 0.271 361 V C 0.384 176.601 176.094 0.204 0.000 1.046 361 V CA -0.356 62.022 62.300 0.129 0.000 0.945 361 V CB 1.156 33.006 31.823 0.045 0.000 0.992 361 V HN 0.373 nan 8.190 nan 0.000 0.471 362 L N 3.937 125.315 121.223 0.259 0.000 2.317 362 L HA 0.580 4.916 4.340 -0.006 0.000 0.281 362 L C -0.329 176.687 176.870 0.244 0.000 1.024 362 L CA -0.578 54.423 54.840 0.269 0.000 0.810 362 L CB 1.810 44.073 42.059 0.340 0.000 1.240 362 L HN 0.506 nan 8.230 nan 0.000 0.427 363 D N 1.630 122.156 120.400 0.209 0.000 2.175 363 D HA 0.139 4.775 4.640 -0.006 0.000 0.248 363 D C 0.941 177.352 176.300 0.184 0.000 1.047 363 D CA -0.438 53.661 54.000 0.165 0.000 0.883 363 D CB 1.638 42.512 40.800 0.122 0.000 1.180 363 D HN 0.318 nan 8.370 nan 0.000 0.438 364 R N 2.472 123.077 120.500 0.174 0.000 2.153 364 R HA -0.218 4.119 4.340 -0.006 0.000 0.252 364 R C 0.817 177.153 176.300 0.060 0.000 1.158 364 R CA 2.154 58.356 56.100 0.171 0.000 0.975 364 R CB -0.394 29.976 30.300 0.116 0.000 0.871 364 R HN 0.645 nan 8.270 nan 0.000 0.450 365 D N -0.399 120.024 120.400 0.039 0.000 2.183 365 D HA -0.143 4.494 4.640 -0.006 0.000 0.203 365 D C 1.297 177.570 176.300 -0.045 0.000 0.969 365 D CA 1.052 55.049 54.000 -0.005 0.000 0.842 365 D CB -0.586 40.224 40.800 0.016 0.000 0.957 365 D HN 0.444 nan 8.370 nan 0.000 0.484 366 E N 0.358 120.542 120.200 -0.026 0.000 2.338 366 E HA -0.019 4.328 4.350 -0.006 0.000 0.197 366 E C 1.856 178.298 176.600 -0.263 0.000 1.007 366 E CA 0.769 57.133 56.400 -0.062 0.000 0.849 366 E CB -0.286 29.428 29.700 0.024 0.000 0.774 366 E HN 0.488 nan 8.360 nan 0.000 0.506 367 G N 1.090 109.634 108.800 -0.427 0.000 3.094 367 G HA2 -0.143 3.813 3.960 -0.006 0.000 0.208 367 G HA3 -0.143 3.813 3.960 -0.006 0.000 0.208 367 G C 1.213 175.830 174.900 -0.472 0.000 1.189 367 G CA 0.012 44.617 45.100 -0.824 0.000 0.856 367 G HN -0.018 nan 8.290 nan 0.000 0.510 368 K N 0.149 120.390 120.400 -0.266 0.000 2.352 368 K HA 0.042 4.359 4.320 -0.006 0.000 0.194 368 K C 2.200 178.726 176.600 -0.123 0.000 1.038 368 K CA 0.444 56.633 56.287 -0.164 0.000 1.023 368 K CB -0.259 32.182 32.500 -0.098 0.000 0.840 368 K HN 0.497 nan 8.250 nan 0.000 0.519 369 C N -0.117 119.107 119.300 -0.127 0.000 2.539 369 C HA 0.248 4.705 4.460 -0.006 0.000 0.271 369 C C 0.857 175.800 174.990 -0.078 0.000 1.412 369 C CA -0.743 58.234 59.018 -0.069 0.000 1.729 369 C CB -1.219 26.509 27.740 -0.019 0.000 1.739 369 C HN -0.144 nan 8.230 nan 0.000 0.570 370 V N 1.454 121.292 119.914 -0.128 0.000 2.540 370 V HA 0.350 4.466 4.120 -0.006 0.000 0.302 370 V C -0.247 175.813 176.094 -0.056 0.000 1.035 370 V CA -0.131 62.120 62.300 -0.082 0.000 0.873 370 V CB 1.681 33.435 31.823 -0.115 0.000 0.992 370 V HN 0.233 nan 8.190 nan 0.000 0.428 371 E N 3.453 123.662 120.200 0.015 0.000 2.059 371 E HA 0.402 4.748 4.350 -0.006 0.000 0.262 371 E C 0.985 177.633 176.600 0.079 0.000 1.230 371 E CA 1.198 57.618 56.400 0.032 0.000 0.951 371 E CB -0.317 29.408 29.700 0.041 0.000 1.038 371 E HN 1.053 nan 8.360 nan 0.000 0.425 372 G N 4.197 112.985 108.800 -0.020 0.000 2.204 372 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.244 372 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.244 372 G C 0.543 175.285 174.900 -0.264 0.000 1.062 372 G CA 0.264 45.328 45.100 -0.059 0.000 0.798 372 G HN 0.621 nan 8.290 nan 0.000 0.496 373 I N -1.045 119.320 120.570 -0.342 0.000 3.939 373 I HA 0.239 4.406 4.170 -0.006 0.000 0.313 373 I C 2.334 178.294 176.117 -0.261 0.000 1.274 373 I CA 0.279 61.301 61.300 -0.463 0.000 1.301 373 I CB 0.128 37.869 38.000 -0.431 0.000 1.105 373 I HN 0.257 nan 8.210 nan 0.000 0.427 374 L N 1.340 122.391 121.223 -0.286 0.000 2.129 374 L HA -0.256 4.080 4.340 -0.006 0.000 0.212 374 L C 2.222 179.074 176.870 -0.029 0.000 1.087 374 L CA 2.080 56.805 54.840 -0.193 0.000 0.757 374 L CB -0.523 41.442 42.059 -0.158 0.000 0.896 374 L HN 0.309 nan 8.230 nan 0.000 0.434 375 E N -0.236 119.932 120.200 -0.053 0.000 2.038 375 E HA -0.259 4.087 4.350 -0.006 0.000 0.195 375 E C 2.237 178.846 176.600 0.015 0.000 1.000 375 E CA 1.984 58.370 56.400 -0.023 0.000 0.803 375 E CB -0.251 29.419 29.700 -0.049 0.000 0.750 375 E HN 0.632 nan 8.360 nan 0.000 0.448 376 I N 0.228 120.811 120.570 0.022 0.000 2.127 376 I HA -0.281 3.886 4.170 -0.006 0.000 0.241 376 I C 2.181 178.397 176.117 0.165 0.000 1.075 376 I CA 1.070 62.411 61.300 0.068 0.000 1.334 376 I CB -0.352 37.694 38.000 0.077 0.000 1.040 376 I HN 0.143 nan 8.210 nan 0.000 0.405 377 F N 1.069 120.996 119.950 -0.039 0.000 2.202 377 F HA -0.260 4.263 4.527 -0.007 0.000 0.301 377 F C 2.338 178.137 175.800 -0.002 0.000 1.082 377 F CA 1.377 59.380 58.000 0.005 0.000 1.313 377 F CB -0.772 38.233 39.000 0.008 0.000 1.024 377 F HN 0.167 nan 8.300 nan 0.000 0.495 378 D N 0.049 120.554 120.400 0.175 0.000 2.103 378 D HA -0.147 4.489 4.640 -0.006 0.000 0.199 378 D C 2.345 178.681 176.300 0.060 0.000 0.978 378 D CA 1.707 55.764 54.000 0.094 0.000 0.829 378 D CB -0.432 40.406 40.800 0.062 0.000 0.981 378 D HN 0.335 nan 8.370 nan 0.000 0.464 379 M N -0.499 119.128 119.600 0.045 0.000 2.374 379 M HA 0.008 4.484 4.480 -0.006 0.000 0.264 379 M C 2.016 178.342 176.300 0.044 0.000 1.067 379 M CA 1.086 56.409 55.300 0.038 0.000 1.103 379 M CB -0.319 32.289 32.600 0.014 0.000 1.402 379 M HN -0.093 nan 8.290 nan 0.000 0.444 380 L N 0.744 121.978 121.223 0.018 0.000 2.044 380 L HA -0.085 4.252 4.340 -0.006 0.000 0.205 380 L C 2.489 179.361 176.870 0.003 0.000 1.075 380 L CA 1.045 55.875 54.840 -0.017 0.000 0.747 380 L CB -0.550 41.435 42.059 -0.123 0.000 0.903 380 L HN 0.354 nan 8.230 nan 0.000 0.435 381 L N -0.403 120.825 121.223 0.008 0.000 2.046 381 L HA -0.182 4.154 4.340 -0.006 0.000 0.208 381 L C 2.878 179.776 176.870 0.048 0.000 1.077 381 L CA 1.174 56.028 54.840 0.023 0.000 0.747 381 L CB -0.864 41.218 42.059 0.039 0.000 0.896 381 L HN 0.215 nan 8.230 nan 0.000 0.432 382 A N 0.016 122.868 122.820 0.054 0.000 1.851 382 A HA -0.242 4.075 4.320 -0.006 0.000 0.216 382 A C 2.405 180.032 177.584 0.071 0.000 1.195 382 A CA 2.617 54.690 52.037 0.060 0.000 0.622 382 A CB -1.201 17.837 19.000 0.063 0.000 0.831 382 A HN 0.395 nan 8.150 nan 0.000 0.444 383 T N -0.087 114.528 114.554 0.102 0.000 2.759 383 T HA -0.145 4.201 4.350 -0.006 0.000 0.269 383 T C 1.959 176.760 174.700 0.168 0.000 1.042 383 T CA 1.958 64.119 62.100 0.103 0.000 1.140 383 T CB -0.651 68.331 68.868 0.189 0.000 0.864 383 T HN 0.592 nan 8.240 nan 0.000 0.455 384 T N 1.790 116.468 114.554 0.206 0.000 2.708 384 T HA -0.102 4.245 4.350 -0.006 0.000 0.266 384 T C 2.428 177.234 174.700 0.177 0.000 1.037 384 T CA 1.452 63.698 62.100 0.243 0.000 1.146 384 T CB -0.479 68.450 68.868 0.100 0.000 0.865 384 T HN 0.317 nan 8.240 nan 0.000 0.435 385 S N 0.717 116.472 115.700 0.091 0.000 2.383 385 S HA -0.134 4.332 4.470 -0.006 0.000 0.229 385 S C 2.129 176.751 174.600 0.036 0.000 1.030 385 S CA 1.266 59.498 58.200 0.055 0.000 1.002 385 S CB -0.243 62.977 63.200 0.034 0.000 0.829 385 S HN 0.312 nan 8.310 nan 0.000 0.467 386 R N 0.822 121.316 120.500 -0.011 0.000 2.073 386 R HA 0.002 4.338 4.340 -0.006 0.000 0.234 386 R C 1.715 177.957 176.300 -0.096 0.000 1.134 386 R CA 1.558 57.592 56.100 -0.110 0.000 0.952 386 R CB -0.882 29.265 30.300 -0.256 0.000 0.850 386 R HN 0.341 nan 8.270 nan 0.000 0.433 387 F N 0.643 120.609 119.950 0.027 0.000 2.126 387 F HA -0.088 4.435 4.527 -0.007 0.000 0.299 387 F C 2.561 178.398 175.800 0.061 0.000 1.096 387 F CA 1.894 59.928 58.000 0.056 0.000 1.255 387 F CB -0.517 38.538 39.000 0.093 0.000 0.997 387 F HN 0.089 nan 8.300 nan 0.000 0.479 388 R N 0.576 121.208 120.500 0.220 0.000 2.075 388 R HA -0.195 4.141 4.340 -0.006 0.000 0.232 388 R C 2.246 178.593 176.300 0.079 0.000 1.126 388 R CA 1.797 57.969 56.100 0.121 0.000 0.963 388 R CB -0.454 29.886 30.300 0.065 0.000 0.858 388 R HN 0.379 nan 8.270 nan 0.000 0.435 389 E N 0.511 120.743 120.200 0.053 0.000 2.058 389 E HA -0.205 4.141 4.350 -0.006 0.000 0.194 389 E C 1.900 178.518 176.600 0.030 0.000 0.997 389 E CA 1.412 57.827 56.400 0.025 0.000 0.801 389 E CB -0.087 29.613 29.700 0.001 0.000 0.746 389 E HN 0.414 nan 8.360 nan 0.000 0.450 390 L N 0.315 121.561 121.223 0.039 0.000 2.465 390 L HA -0.006 4.330 4.340 -0.006 0.000 0.224 390 L C 0.319 177.241 176.870 0.088 0.000 1.145 390 L CA 0.488 55.356 54.840 0.047 0.000 0.834 390 L CB -0.273 41.807 42.059 0.036 0.000 0.944 390 L HN 0.119 nan 8.230 nan 0.000 0.451 391 K N 0.932 121.400 120.400 0.112 0.000 3.619 391 K HA -0.192 4.125 4.320 -0.006 0.000 0.275 391 K C -0.218 176.489 176.600 0.178 0.000 0.993 391 K CA 0.048 56.410 56.287 0.125 0.000 0.787 391 K CB -1.507 31.039 32.500 0.078 0.000 1.431 391 K HN 0.073 nan 8.250 nan 0.000 0.451 392 L N 1.622 123.007 121.223 0.270 0.000 2.490 392 L HA -0.023 4.313 4.340 -0.006 0.000 0.274 392 L C 0.474 177.549 176.870 0.341 0.000 1.201 392 L CA 0.901 55.924 54.840 0.306 0.000 0.869 392 L CB 0.571 42.866 42.059 0.393 0.000 1.123 392 L HN 0.155 nan 8.230 nan 0.000 0.484 393 Q N 2.825 122.753 119.800 0.214 0.000 2.222 393 Q HA 0.097 4.434 4.340 -0.006 0.000 0.252 393 Q C 0.538 176.608 176.000 0.116 0.000 0.926 393 Q CA -0.415 55.530 55.803 0.237 0.000 0.899 393 Q CB 1.375 30.199 28.738 0.144 0.000 1.250 393 Q HN 0.806 nan 8.270 nan 0.000 0.441 394 H N 2.454 121.634 119.070 0.183 0.000 2.289 394 H HA -0.203 4.350 4.556 -0.005 0.000 0.294 394 H C 1.205 176.502 175.328 -0.053 0.000 1.095 394 H CA 2.515 58.582 56.048 0.032 0.000 1.256 394 H CB 0.533 30.474 29.762 0.299 0.000 1.359 394 H HN 0.377 nan 8.280 nan 0.000 0.487 395 K N 0.432 120.831 120.400 -0.001 0.000 2.097 395 K HA -0.105 4.212 4.320 -0.006 0.000 0.206 395 K C 2.313 178.848 176.600 -0.109 0.000 1.049 395 K CA 1.729 57.980 56.287 -0.060 0.000 0.933 395 K CB -0.034 32.506 32.500 0.067 0.000 0.717 395 K HN 0.565 nan 8.250 nan 0.000 0.442 396 E N -1.043 119.110 120.200 -0.078 0.000 2.047 396 E HA -0.228 4.118 4.350 -0.006 0.000 0.191 396 E C 1.849 178.344 176.600 -0.174 0.000 0.987 396 E CA 1.246 57.601 56.400 -0.074 0.000 0.799 396 E CB -0.353 29.342 29.700 -0.009 0.000 0.752 396 E HN 0.354 nan 8.360 nan 0.000 0.449 397 Y N 2.115 122.144 120.300 -0.452 0.000 2.114 397 Y HA -0.261 4.286 4.550 -0.004 0.000 0.282 397 Y C 1.917 177.513 175.900 -0.507 0.000 1.165 397 Y CA 1.542 59.243 58.100 -0.665 0.000 1.148 397 Y CB -0.456 37.163 38.460 -1.403 0.000 0.972 397 Y HN -0.062 nan 8.280 nan 0.000 0.504 398 L N -0.988 119.727 121.223 -0.846 0.000 2.079 398 L HA -0.299 4.038 4.340 -0.006 0.000 0.210 398 L C 2.613 179.247 176.870 -0.392 0.000 1.081 398 L CA 1.432 55.847 54.840 -0.709 0.000 0.752 398 L CB -0.996 40.805 42.059 -0.429 0.000 0.896 398 L HN 0.384 nan 8.230 nan 0.000 0.433 399 C N -1.246 117.892 119.300 -0.271 0.000 2.500 399 C HA -0.061 4.395 4.460 -0.006 0.000 0.279 399 C C 2.825 177.734 174.990 -0.135 0.000 1.288 399 C CA 0.103 59.033 59.018 -0.146 0.000 1.710 399 C CB -0.342 27.352 27.740 -0.076 0.000 2.052 399 C HN 0.321 nan 8.230 nan 0.000 0.488 400 V N 1.294 121.110 119.914 -0.164 0.000 2.332 400 V HA -0.259 3.858 4.120 -0.006 0.000 0.248 400 V C 2.521 178.541 176.094 -0.123 0.000 1.055 400 V CA 2.091 64.329 62.300 -0.104 0.000 1.038 400 V CB -0.672 31.108 31.823 -0.072 0.000 0.651 400 V HN 0.566 nan 8.190 nan 0.000 0.450 401 K N -0.075 120.166 120.400 -0.265 0.000 2.057 401 K HA -0.112 4.205 4.320 -0.006 0.000 0.206 401 K C 2.209 178.829 176.600 0.033 0.000 1.050 401 K CA 1.355 57.509 56.287 -0.222 0.000 0.935 401 K CB -0.282 31.889 32.500 -0.548 0.000 0.715 401 K HN 0.444 nan 8.250 nan 0.000 0.439 402 A N 0.747 123.603 122.820 0.061 0.000 1.930 402 A HA -0.130 4.187 4.320 -0.006 0.000 0.217 402 A C 2.033 179.633 177.584 0.027 0.000 1.175 402 A CA 1.330 53.432 52.037 0.108 0.000 0.627 402 A CB -0.366 18.626 19.000 -0.014 0.000 0.815 402 A HN 0.293 nan 8.150 nan 0.000 0.443 403 M N -0.682 118.918 119.600 -0.000 0.000 2.175 403 M HA -0.037 4.440 4.480 -0.006 0.000 0.264 403 M C 1.959 178.277 176.300 0.030 0.000 1.063 403 M CA 1.222 56.525 55.300 0.005 0.000 1.119 403 M CB -0.412 32.186 32.600 -0.003 0.000 1.377 403 M HN 0.397 nan 8.290 nan 0.000 0.415 404 I N 0.045 120.638 120.570 0.038 0.000 2.163 404 I HA -0.319 3.848 4.170 -0.006 0.000 0.243 404 I C 2.409 178.571 176.117 0.074 0.000 1.085 404 I CA 1.110 62.441 61.300 0.051 0.000 1.347 404 I CB -0.428 37.596 38.000 0.041 0.000 1.044 404 I HN 0.292 nan 8.210 nan 0.000 0.408 405 L N 0.831 122.116 121.223 0.105 0.000 2.017 405 L HA -0.186 4.150 4.340 -0.006 0.000 0.208 405 L C 2.249 179.174 176.870 0.091 0.000 1.073 405 L CA 1.915 56.821 54.840 0.110 0.000 0.745 405 L CB -0.448 41.666 42.059 0.091 0.000 0.894 405 L HN 0.126 nan 8.230 nan 0.000 0.432 406 L N -0.467 120.793 121.223 0.062 0.000 2.217 406 L HA -0.127 4.210 4.340 -0.006 0.000 0.211 406 L C 2.201 179.108 176.870 0.061 0.000 1.107 406 L CA 1.362 56.242 54.840 0.067 0.000 0.783 406 L CB -0.696 41.382 42.059 0.032 0.000 0.919 406 L HN 0.501 nan 8.230 nan 0.000 0.442 407 N N 0.088 118.820 118.700 0.053 0.000 2.412 407 N HA -0.082 4.655 4.740 -0.006 0.000 0.184 407 N C 1.211 176.753 175.510 0.054 0.000 1.101 407 N CA 0.450 53.528 53.050 0.047 0.000 0.881 407 N CB 0.352 38.862 38.487 0.039 0.000 0.969 407 N HN 0.230 nan 8.380 nan 0.000 0.459 408 S N -0.501 115.239 115.700 0.067 0.000 2.859 408 S HA 0.106 4.572 4.470 -0.006 0.000 0.245 408 S C 1.147 175.792 174.600 0.075 0.000 1.008 408 S CA -0.070 58.172 58.200 0.071 0.000 1.089 408 S CB -0.215 63.035 63.200 0.084 0.000 0.798 408 S HN 0.287 nan 8.310 nan 0.000 0.477 409 S N 1.925 117.665 115.700 0.065 0.000 3.077 409 S HA 0.244 4.711 4.470 -0.006 0.000 0.244 409 S C 0.896 175.529 174.600 0.056 0.000 1.013 409 S CA 0.152 58.389 58.200 0.062 0.000 1.121 409 S CB -0.709 62.521 63.200 0.051 0.000 0.847 409 S HN 0.529 nan 8.310 nan 0.000 0.514 422 S N 0.556 116.255 115.700 -0.001 0.000 2.370 422 S HA -0.115 4.352 4.470 -0.006 0.000 0.226 422 S C 1.888 176.490 174.600 0.003 0.000 1.033 422 S CA 2.262 60.460 58.200 -0.004 0.000 1.011 422 S CB -0.099 63.098 63.200 -0.004 0.000 0.852 422 S HN 0.239 nan 8.310 nan 0.000 0.457 423 S N 2.170 117.874 115.700 0.008 0.000 2.359 423 S HA -0.191 4.275 4.470 -0.006 0.000 0.224 423 S C 1.912 176.525 174.600 0.021 0.000 1.035 423 S CA 1.571 59.780 58.200 0.015 0.000 1.018 423 S CB -0.547 62.662 63.200 0.015 0.000 0.876 423 S HN 0.779 nan 8.310 nan 0.000 0.448 424 R N 1.966 122.476 120.500 0.018 0.000 2.105 424 R HA -0.059 4.278 4.340 -0.006 0.000 0.239 424 R C 2.155 178.481 176.300 0.043 0.000 1.135 424 R CA 1.701 57.814 56.100 0.023 0.000 0.967 424 R CB -0.426 29.879 30.300 0.008 0.000 0.861 424 R HN 0.281 nan 8.270 nan 0.000 0.442 425 K N 0.586 121.008 120.400 0.037 0.000 2.063 425 K HA -0.154 4.163 4.320 -0.006 0.000 0.208 425 K C 2.108 178.750 176.600 0.069 0.000 1.048 425 K CA 1.301 57.625 56.287 0.061 0.000 0.928 425 K CB -0.141 32.375 32.500 0.028 0.000 0.713 425 K HN 0.172 nan 8.250 nan 0.000 0.442 426 L N 0.961 122.207 121.223 0.039 0.000 2.042 426 L HA -0.174 4.162 4.340 -0.006 0.000 0.210 426 L C 2.192 179.088 176.870 0.043 0.000 1.076 426 L CA 2.137 56.998 54.840 0.034 0.000 0.749 426 L CB -0.707 41.370 42.059 0.031 0.000 0.893 426 L HN 0.228 nan 8.230 nan 0.000 0.432 427 A N -1.555 121.298 122.820 0.055 0.000 1.902 427 A HA -0.314 4.002 4.320 -0.006 0.000 0.217 427 A C 2.285 179.918 177.584 0.082 0.000 1.181 427 A CA 1.864 53.936 52.037 0.058 0.000 0.623 427 A CB -1.020 18.012 19.000 0.055 0.000 0.818 427 A HN 0.716 nan 8.150 nan 0.000 0.443 428 H N -0.737 118.331 119.070 -0.002 0.000 2.389 428 H HA -0.002 4.550 4.556 -0.006 0.000 0.299 428 H C 1.622 176.945 175.328 -0.008 0.000 1.081 428 H CA 1.591 57.635 56.048 -0.007 0.000 1.345 428 H CB -0.212 29.544 29.762 -0.011 0.000 1.393 428 H HN 0.282 nan 8.280 nan 0.000 0.520 429 L N -0.260 120.891 121.223 -0.121 0.000 2.056 429 L HA -0.095 4.242 4.340 -0.006 0.000 0.207 429 L C 2.358 179.152 176.870 -0.127 0.000 1.078 429 L CA 1.128 55.866 54.840 -0.170 0.000 0.749 429 L CB -0.955 41.068 42.059 -0.059 0.000 0.901 429 L HN 0.347 nan 8.230 nan 0.000 0.433 430 L N -0.649 120.539 121.223 -0.057 0.000 2.141 430 L HA -0.137 4.199 4.340 -0.006 0.000 0.209 430 L C 2.181 179.026 176.870 -0.041 0.000 1.094 430 L CA 1.581 56.401 54.840 -0.034 0.000 0.763 430 L CB -0.842 41.217 42.059 0.000 0.000 0.908 430 L HN 0.324 nan 8.230 nan 0.000 0.437 431 N N -0.033 118.640 118.700 -0.045 0.000 2.216 431 N HA -0.086 4.651 4.740 -0.006 0.000 0.183 431 N C 1.835 177.307 175.510 -0.063 0.000 1.017 431 N CA 1.321 54.355 53.050 -0.027 0.000 0.861 431 N CB -0.186 38.314 38.487 0.021 0.000 0.986 431 N HN 0.481 nan 8.380 nan 0.000 0.428 432 A N 1.041 123.770 122.820 -0.151 0.000 1.883 432 A HA -0.125 4.192 4.320 -0.006 0.000 0.217 432 A C 2.500 180.023 177.584 -0.103 0.000 1.186 432 A CA 1.604 53.543 52.037 -0.164 0.000 0.624 432 A CB -0.826 18.014 19.000 -0.266 0.000 0.822 432 A HN 0.115 nan 8.150 nan 0.000 0.444 433 V N -0.548 119.311 119.914 -0.092 0.000 2.358 433 V HA -0.197 3.919 4.120 -0.006 0.000 0.246 433 V C 2.669 178.746 176.094 -0.029 0.000 1.047 433 V CA 2.338 64.599 62.300 -0.065 0.000 1.035 433 V CB -1.396 30.388 31.823 -0.065 0.000 0.658 433 V HN 0.587 nan 8.190 nan 0.000 0.452 434 T N -0.527 114.015 114.554 -0.020 0.000 2.720 434 T HA -0.215 4.131 4.350 -0.006 0.000 0.268 434 T C 1.762 176.476 174.700 0.024 0.000 1.037 434 T CA 1.671 63.774 62.100 0.004 0.000 1.144 434 T CB -0.384 68.488 68.868 0.007 0.000 0.864 434 T HN 0.450 nan 8.240 nan 0.000 0.444 435 D N 0.837 121.246 120.400 0.016 0.000 2.178 435 D HA -0.025 4.611 4.640 -0.006 0.000 0.201 435 D C 2.304 178.655 176.300 0.085 0.000 0.980 435 D CA 1.082 55.107 54.000 0.042 0.000 0.842 435 D CB -0.114 40.692 40.800 0.010 0.000 0.948 435 D HN 0.402 nan 8.370 nan 0.000 0.472 436 A N 0.763 123.610 122.820 0.046 0.000 1.898 436 A HA -0.135 4.181 4.320 -0.006 0.000 0.216 436 A C 2.144 179.834 177.584 0.177 0.000 1.181 436 A CA 0.806 52.897 52.037 0.090 0.000 0.620 436 A CB -0.627 18.372 19.000 -0.002 0.000 0.819 436 A HN 0.251 nan 8.150 nan 0.000 0.442 437 L N 0.055 121.332 121.223 0.091 0.000 2.046 437 L HA -0.100 4.236 4.340 -0.006 0.000 0.208 437 L C 2.365 179.289 176.870 0.090 0.000 1.077 437 L CA 1.890 56.774 54.840 0.074 0.000 0.747 437 L CB -0.648 41.429 42.059 0.031 0.000 0.896 437 L HN 0.146 nan 8.230 nan 0.000 0.432 438 V N -1.181 118.790 119.914 0.096 0.000 2.332 438 V HA -0.314 3.802 4.120 -0.006 0.000 0.248 438 V C 2.185 178.346 176.094 0.112 0.000 1.055 438 V CA 2.111 64.462 62.300 0.085 0.000 1.038 438 V CB -0.992 30.880 31.823 0.082 0.000 0.651 438 V HN 0.784 nan 8.190 nan 0.000 0.450 439 W N 0.415 121.710 121.300 -0.009 0.000 2.335 439 W HA -0.204 4.453 4.660 -0.005 0.000 0.311 439 W C 2.277 178.795 176.519 -0.003 0.000 1.213 439 W CA 2.210 59.552 57.345 -0.006 0.000 1.274 439 W CB -0.453 29.002 29.460 -0.009 0.000 1.148 439 W HN 0.036 nan 8.180 nan 0.000 0.498 440 V N 1.356 121.312 119.914 0.070 0.000 2.233 440 V HA -0.357 3.759 4.120 -0.006 0.000 0.247 440 V C 2.310 178.287 176.094 -0.196 0.000 1.050 440 V CA 2.341 64.556 62.300 -0.141 0.000 1.010 440 V CB -1.065 30.795 31.823 0.061 0.000 0.637 440 V HN 0.221 nan 8.190 nan 0.000 0.444 441 I N 0.456 120.977 120.570 -0.082 0.000 2.151 441 I HA -0.328 3.839 4.170 -0.006 0.000 0.243 441 I C 2.671 178.721 176.117 -0.112 0.000 1.080 441 I CA 1.718 62.977 61.300 -0.069 0.000 1.339 441 I CB -0.666 37.320 38.000 -0.023 0.000 1.039 441 I HN 0.334 nan 8.210 nan 0.000 0.409 442 A N 0.738 123.474 122.820 -0.140 0.000 1.940 442 A HA -0.245 4.072 4.320 -0.006 0.000 0.219 442 A C 2.190 179.651 177.584 -0.206 0.000 1.176 442 A CA 1.715 53.662 52.037 -0.149 0.000 0.631 442 A CB -0.518 18.395 19.000 -0.144 0.000 0.814 442 A HN 0.396 nan 8.150 nan 0.000 0.446 443 K N 0.631 120.831 120.400 -0.334 0.000 2.515 443 K HA -0.061 4.256 4.320 -0.006 0.000 0.196 443 K C 1.944 178.431 176.600 -0.188 0.000 1.038 443 K CA 1.039 57.127 56.287 -0.332 0.000 0.967 443 K CB -0.116 32.066 32.500 -0.530 0.000 0.780 443 K HN 0.695 nan 8.250 nan 0.000 0.483 444 S N -0.727 114.890 115.700 -0.138 0.000 2.461 444 S HA 0.042 4.509 4.470 -0.006 0.000 0.228 444 S C 1.707 176.269 174.600 -0.062 0.000 1.005 444 S CA 0.656 58.808 58.200 -0.079 0.000 0.942 444 S CB 0.043 63.212 63.200 -0.051 0.000 0.776 444 S HN 0.439 nan 8.310 nan 0.000 0.514 445 G N 1.971 110.728 108.800 -0.072 0.000 2.284 445 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.230 445 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.230 445 G C 0.274 175.151 174.900 -0.037 0.000 1.021 445 G CA -0.115 44.953 45.100 -0.052 0.000 0.619 445 G HN 1.142 nan 8.290 nan 0.000 0.510 446 I N 1.692 122.242 120.570 -0.033 0.000 3.003 446 I HA 0.436 4.603 4.170 -0.006 0.000 0.294 446 I C 1.099 177.203 176.117 -0.021 0.000 1.237 446 I CA 0.039 61.325 61.300 -0.023 0.000 1.417 446 I CB 0.379 38.368 38.000 -0.018 0.000 1.340 446 I HN 0.730 nan 8.210 nan 0.000 0.594 447 S N 3.430 119.121 115.700 -0.015 0.000 2.558 447 S HA -0.066 4.400 4.470 -0.006 0.000 0.287 447 S C 1.305 175.898 174.600 -0.012 0.000 1.321 447 S CA 0.124 58.317 58.200 -0.013 0.000 1.048 447 S CB 1.240 64.435 63.200 -0.009 0.000 0.844 447 S HN 0.955 nan 8.310 nan 0.000 0.512 448 S N 1.611 117.305 115.700 -0.010 0.000 2.372 448 S HA -0.242 4.224 4.470 -0.006 0.000 0.227 448 S C 1.973 176.570 174.600 -0.005 0.000 1.044 448 S CA 1.771 59.967 58.200 -0.007 0.000 1.050 448 S CB -0.706 62.492 63.200 -0.003 0.000 0.901 448 S HN 0.797 nan 8.310 nan 0.000 0.447 449 Q N 0.147 119.945 119.800 -0.004 0.000 2.135 449 Q HA -0.100 4.237 4.340 -0.006 0.000 0.204 449 Q C 2.255 178.252 176.000 -0.004 0.000 0.981 449 Q CA 1.492 57.293 55.803 -0.003 0.000 0.856 449 Q CB -0.427 28.309 28.738 -0.003 0.000 0.902 449 Q HN 0.622 nan 8.270 nan 0.000 0.425 450 Q N -0.116 119.681 119.800 -0.006 0.000 2.230 450 Q HA -0.086 4.251 4.340 -0.006 0.000 0.202 450 Q C 1.921 177.917 176.000 -0.007 0.000 0.963 450 Q CA 0.804 56.603 55.803 -0.007 0.000 0.866 450 Q CB 0.004 28.737 28.738 -0.008 0.000 0.931 450 Q HN 0.533 nan 8.270 nan 0.000 0.452 451 Q N -0.255 119.540 119.800 -0.008 0.000 2.119 451 Q HA -0.061 4.276 4.340 -0.006 0.000 0.201 451 Q C 2.129 178.128 176.000 -0.002 0.000 0.972 451 Q CA 1.321 57.119 55.803 -0.008 0.000 0.847 451 Q CB 0.125 28.856 28.738 -0.012 0.000 0.903 451 Q HN 0.231 nan 8.270 nan 0.000 0.433 452 S N 0.405 116.104 115.700 -0.001 0.000 2.383 452 S HA -0.128 4.339 4.470 -0.006 0.000 0.227 452 S C 1.774 176.373 174.600 -0.001 0.000 1.026 452 S CA 0.935 59.136 58.200 0.001 0.000 0.981 452 S CB -0.093 63.108 63.200 0.002 0.000 0.818 452 S HN 0.211 nan 8.310 nan 0.000 0.472 453 M N 1.693 121.291 119.600 -0.003 0.000 2.099 453 M HA 0.017 4.493 4.480 -0.006 0.000 0.262 453 M C 2.077 178.373 176.300 -0.007 0.000 1.067 453 M CA 1.377 56.673 55.300 -0.006 0.000 1.124 453 M CB -0.552 32.044 32.600 -0.007 0.000 1.353 453 M HN 0.201 nan 8.290 nan 0.000 0.410 454 R N -0.462 120.036 120.500 -0.003 0.000 2.075 454 R HA -0.164 4.173 4.340 -0.006 0.000 0.232 454 R C 2.102 178.405 176.300 0.005 0.000 1.126 454 R CA 1.568 57.669 56.100 0.001 0.000 0.963 454 R CB -0.670 29.634 30.300 0.007 0.000 0.858 454 R HN 0.360 nan 8.270 nan 0.000 0.435 455 L N 0.949 122.176 121.223 0.006 0.000 2.043 455 L HA -0.125 4.212 4.340 -0.006 0.000 0.212 455 L C 2.280 179.154 176.870 0.005 0.000 1.075 455 L CA 2.267 57.113 54.840 0.011 0.000 0.752 455 L CB -0.676 41.390 42.059 0.012 0.000 0.891 455 L HN 0.300 nan 8.230 nan 0.000 0.432 456 A N -0.515 122.304 122.820 -0.002 0.000 1.873 456 A HA -0.186 4.130 4.320 -0.006 0.000 0.215 456 A C 2.082 179.651 177.584 -0.025 0.000 1.186 456 A CA 1.697 53.729 52.037 -0.010 0.000 0.616 456 A CB -0.782 18.212 19.000 -0.010 0.000 0.823 456 A HN 0.618 nan 8.150 nan 0.000 0.442 457 N N 0.180 118.860 118.700 -0.032 0.000 2.223 457 N HA -0.091 4.645 4.740 -0.006 0.000 0.185 457 N C 1.671 177.130 175.510 -0.085 0.000 1.016 457 N CA 1.256 54.268 53.050 -0.062 0.000 0.863 457 N CB -0.413 38.041 38.487 -0.055 0.000 0.983 457 N HN 0.510 nan 8.380 nan 0.000 0.429 458 L N 0.616 121.821 121.223 -0.031 0.000 2.044 458 L HA -0.046 4.290 4.340 -0.006 0.000 0.205 458 L C 2.263 179.137 176.870 0.007 0.000 1.075 458 L CA 0.737 55.583 54.840 0.011 0.000 0.747 458 L CB -0.388 41.717 42.059 0.077 0.000 0.903 458 L HN 0.084 nan 8.230 nan 0.000 0.435 459 L N -1.009 120.216 121.223 0.002 0.000 2.141 459 L HA -0.184 4.152 4.340 -0.006 0.000 0.209 459 L C 2.598 179.454 176.870 -0.023 0.000 1.094 459 L CA 1.066 55.910 54.840 0.007 0.000 0.763 459 L CB -0.389 41.676 42.059 0.010 0.000 0.908 459 L HN 0.330 nan 8.230 nan 0.000 0.437 460 M N -0.418 119.145 119.600 -0.061 0.000 2.346 460 M HA -0.209 4.268 4.480 -0.006 0.000 0.263 460 M C 2.093 178.291 176.300 -0.171 0.000 1.064 460 M CA 1.514 56.763 55.300 -0.085 0.000 1.083 460 M CB -0.239 32.303 32.600 -0.097 0.000 1.399 460 M HN 0.291 nan 8.290 nan 0.000 0.435 461 L N -0.347 120.733 121.223 -0.238 0.000 2.291 461 L HA -0.138 4.198 4.340 -0.006 0.000 0.214 461 L C 2.166 178.992 176.870 -0.074 0.000 1.120 461 L CA 0.470 55.090 54.840 -0.367 0.000 0.799 461 L CB -0.464 41.287 42.059 -0.513 0.000 0.925 461 L HN 0.353 nan 8.230 nan 0.000 0.446 462 L N -0.874 120.364 121.223 0.024 0.000 2.127 462 L HA -0.230 4.106 4.340 -0.006 0.000 0.211 462 L C 2.621 179.554 176.870 0.105 0.000 1.089 462 L CA 1.021 55.914 54.840 0.088 0.000 0.757 462 L CB -0.466 41.633 42.059 0.067 0.000 0.899 462 L HN 0.237 nan 8.230 nan 0.000 0.434 463 S N -1.626 114.142 115.700 0.113 0.000 2.383 463 S HA -0.152 4.315 4.470 -0.006 0.000 0.227 463 S C 1.756 176.495 174.600 0.231 0.000 1.026 463 S CA 0.776 59.067 58.200 0.151 0.000 0.981 463 S CB -0.325 62.963 63.200 0.147 0.000 0.818 463 S HN 0.546 nan 8.310 nan 0.000 0.472 464 H N -0.008 119.087 119.070 0.041 0.000 2.389 464 H HA -0.002 4.551 4.556 -0.006 0.000 0.299 464 H C 2.141 177.529 175.328 0.099 0.000 1.081 464 H CA 1.326 57.417 56.048 0.072 0.000 1.345 464 H CB -0.040 29.739 29.762 0.028 0.000 1.393 464 H HN 0.215 nan 8.280 nan 0.000 0.520 465 V N 1.154 121.207 119.914 0.232 0.000 2.343 465 V HA -0.251 3.865 4.120 -0.006 0.000 0.247 465 V C 2.529 178.683 176.094 0.101 0.000 1.051 465 V CA 1.903 64.297 62.300 0.156 0.000 1.036 465 V CB -0.471 31.445 31.823 0.155 0.000 0.654 465 V HN 0.253 nan 8.190 nan 0.000 0.451 466 R N -0.093 120.473 120.500 0.110 0.000 2.091 466 R HA -0.206 4.131 4.340 -0.006 0.000 0.238 466 R C 2.364 178.727 176.300 0.105 0.000 1.136 466 R CA 2.165 58.313 56.100 0.080 0.000 0.959 466 R CB -0.920 29.428 30.300 0.081 0.000 0.856 466 R HN 0.713 nan 8.270 nan 0.000 0.437 467 H N -0.777 118.301 119.070 0.012 0.000 2.293 467 H HA -0.092 4.460 4.556 -0.006 0.000 0.300 467 H C 1.691 177.011 175.328 -0.014 0.000 1.082 467 H CA 1.391 57.432 56.048 -0.011 0.000 1.308 467 H CB -0.019 29.721 29.762 -0.037 0.000 1.375 467 H HN 0.403 nan 8.280 nan 0.000 0.495 468 A N 0.096 122.906 122.820 -0.017 0.000 1.948 468 A HA -0.228 4.088 4.320 -0.006 0.000 0.220 468 A C 2.629 180.157 177.584 -0.094 0.000 1.177 468 A CA 1.941 53.922 52.037 -0.093 0.000 0.636 468 A CB -0.971 18.015 19.000 -0.024 0.000 0.815 468 A HN 0.521 nan 8.150 nan 0.000 0.449 469 S N -0.014 115.641 115.700 -0.074 0.000 2.356 469 S HA -0.213 4.254 4.470 -0.006 0.000 0.223 469 S C 1.840 176.363 174.600 -0.129 0.000 1.032 469 S CA 1.731 59.850 58.200 -0.134 0.000 1.005 469 S CB -0.704 62.410 63.200 -0.143 0.000 0.867 469 S HN 0.783 nan 8.310 nan 0.000 0.449 470 N N 0.348 119.004 118.700 -0.074 0.000 2.084 470 N HA -0.058 4.678 4.740 -0.006 0.000 0.190 470 N C 1.475 176.955 175.510 -0.050 0.000 1.030 470 N CA 1.058 54.082 53.050 -0.042 0.000 0.849 470 N CB -0.056 38.445 38.487 0.023 0.000 1.012 470 N HN 0.272 nan 8.380 nan 0.000 0.423 471 K N 0.502 120.839 120.400 -0.105 0.000 2.418 471 K HA 0.070 4.387 4.320 -0.006 0.000 0.195 471 K C 1.820 178.410 176.600 -0.015 0.000 1.035 471 K CA 0.316 56.550 56.287 -0.088 0.000 1.003 471 K CB -0.065 32.312 32.500 -0.206 0.000 0.793 471 K HN 0.242 nan 8.250 nan 0.000 0.494 472 G N 0.667 109.446 108.800 -0.034 0.000 2.411 472 G HA2 -0.118 3.839 3.960 -0.006 0.000 0.213 472 G HA3 -0.118 3.839 3.960 -0.006 0.000 0.213 472 G C 1.552 176.481 174.900 0.048 0.000 1.166 472 G CA -0.023 45.086 45.100 0.015 0.000 0.802 472 G HN 0.114 nan 8.290 nan 0.000 0.533 473 M N 0.163 119.748 119.600 -0.025 0.000 2.288 473 M HA 0.087 4.563 4.480 -0.006 0.000 0.266 473 M C 2.355 178.687 176.300 0.055 0.000 1.072 473 M CA 0.696 56.003 55.300 0.011 0.000 1.132 473 M CB -0.077 32.490 32.600 -0.054 0.000 1.386 473 M HN 0.211 nan 8.290 nan 0.000 0.432 474 E N 0.347 120.572 120.200 0.042 0.000 2.051 474 E HA -0.270 4.077 4.350 -0.006 0.000 0.192 474 E C 1.775 178.399 176.600 0.040 0.000 0.991 474 E CA 1.745 58.170 56.400 0.041 0.000 0.799 474 E CB -0.186 29.536 29.700 0.036 0.000 0.748 474 E HN 0.521 nan 8.360 nan 0.000 0.449 475 H N 0.589 119.664 119.070 0.007 0.000 2.319 475 H HA -0.166 4.387 4.556 -0.005 0.000 0.299 475 H C 2.120 177.463 175.328 0.025 0.000 1.092 475 H CA 2.023 58.078 56.048 0.013 0.000 1.302 475 H CB -0.467 29.305 29.762 0.016 0.000 1.373 475 H HN 0.194 nan 8.280 nan 0.000 0.497 476 L N -0.198 121.000 121.223 -0.042 0.000 2.042 476 L HA -0.108 4.229 4.340 -0.006 0.000 0.210 476 L C 2.314 179.143 176.870 -0.069 0.000 1.076 476 L CA 1.620 56.437 54.840 -0.038 0.000 0.749 476 L CB -1.088 41.041 42.059 0.116 0.000 0.893 476 L HN 0.435 nan 8.230 nan 0.000 0.432 477 L N 0.018 121.227 121.223 -0.024 0.000 2.012 477 L HA -0.235 4.101 4.340 -0.006 0.000 0.210 477 L C 2.321 179.150 176.870 -0.068 0.000 1.073 477 L CA 1.758 56.584 54.840 -0.023 0.000 0.748 477 L CB -1.097 40.969 42.059 0.010 0.000 0.891 477 L HN 0.384 nan 8.230 nan 0.000 0.431 478 N N -0.873 117.766 118.700 -0.103 0.000 2.069 478 N HA -0.187 4.550 4.740 -0.006 0.000 0.191 478 N C 1.799 177.226 175.510 -0.138 0.000 1.031 478 N CA 1.675 54.657 53.050 -0.113 0.000 0.852 478 N CB -0.271 38.139 38.487 -0.129 0.000 1.018 478 N HN 0.272 nan 8.380 nan 0.000 0.423 479 M N 1.272 120.742 119.600 -0.217 0.000 2.082 479 M HA -0.166 4.310 4.480 -0.006 0.000 0.258 479 M C 2.060 178.295 176.300 -0.108 0.000 1.069 479 M CA 1.324 56.520 55.300 -0.173 0.000 1.102 479 M CB -1.077 31.402 32.600 -0.202 0.000 1.336 479 M HN 0.199 nan 8.290 nan 0.000 0.404 480 K N -0.316 120.020 120.400 -0.107 0.000 2.032 480 K HA -0.171 4.145 4.320 -0.006 0.000 0.209 480 K C 2.011 178.561 176.600 -0.082 0.000 1.048 480 K CA 1.880 58.102 56.287 -0.107 0.000 0.927 480 K CB -0.160 32.268 32.500 -0.119 0.000 0.712 480 K HN 0.350 nan 8.250 nan 0.000 0.441 481 C N 0.962 120.223 119.300 -0.066 0.000 2.422 481 C HA 0.012 4.469 4.460 -0.006 0.000 0.286 481 C C 2.267 177.235 174.990 -0.037 0.000 1.412 481 C CA 0.612 59.604 59.018 -0.044 0.000 1.786 481 C CB -0.666 27.053 27.740 -0.034 0.000 1.835 481 C HN 0.458 nan 8.230 nan 0.000 0.533 482 K N 0.426 120.798 120.400 -0.047 0.000 2.356 482 K HA 0.109 4.426 4.320 -0.006 0.000 0.195 482 K C 0.767 177.350 176.600 -0.029 0.000 1.037 482 K CA 0.373 56.638 56.287 -0.037 0.000 1.014 482 K CB -0.272 32.200 32.500 -0.048 0.000 0.815 482 K HN 0.526 nan 8.250 nan 0.000 0.507 483 N N -1.258 117.419 118.700 -0.038 0.000 2.878 483 N HA -0.189 4.547 4.740 -0.006 0.000 0.247 483 N C 0.244 175.742 175.510 -0.020 0.000 1.021 483 N CA 0.352 53.386 53.050 -0.026 0.000 0.873 483 N CB -1.367 37.116 38.487 -0.006 0.000 1.128 483 N HN -0.090 nan 8.380 nan 0.000 0.571 484 V N -0.118 119.778 119.914 -0.029 0.000 2.982 484 V HA -0.031 4.086 4.120 -0.006 0.000 0.265 484 V C 0.906 176.993 176.094 -0.012 0.000 1.122 484 V CA 1.610 63.898 62.300 -0.019 0.000 1.143 484 V CB -0.061 31.745 31.823 -0.028 0.000 0.726 484 V HN 0.375 nan 8.190 nan 0.000 0.507 485 V N -0.452 119.450 119.914 -0.020 0.000 3.155 485 V HA 0.364 4.481 4.120 -0.006 0.000 0.272 485 V C -2.848 173.227 176.094 -0.031 0.000 1.639 485 V CA -1.377 60.918 62.300 -0.010 0.000 1.006 485 V CB 2.822 34.641 31.823 -0.006 0.000 1.244 485 V HN 0.132 nan 8.190 nan 0.000 0.458 486 P HA 0.421 nan 4.420 nan 0.000 0.287 486 P C -1.212 176.030 177.300 -0.095 0.000 1.281 486 P CA -0.119 62.974 63.100 -0.012 0.000 0.781 486 P CB 1.486 33.282 31.700 0.160 0.000 0.903 487 V N 5.445 125.146 119.914 -0.356 0.000 2.340 487 V HA 0.330 4.447 4.120 -0.006 0.000 0.277 487 V C -0.724 175.076 176.094 -0.489 0.000 1.017 487 V CA -0.262 61.864 62.300 -0.290 0.000 0.820 487 V CB 0.105 31.797 31.823 -0.220 0.000 1.028 487 V HN 0.482 nan 8.190 nan 0.000 0.436 488 Y N 0.810 121.096 120.300 -0.023 0.000 2.790 488 Y HA 0.540 5.087 4.550 -0.006 0.000 0.323 488 Y C 0.974 176.846 175.900 -0.047 0.000 1.230 488 Y CA -0.688 57.394 58.100 -0.030 0.000 1.121 488 Y CB 0.912 39.360 38.460 -0.021 0.000 1.328 488 Y HN 0.578 nan 8.280 nan 0.000 0.514 489 D N -0.631 119.876 120.400 0.178 0.000 3.927 489 D HA -0.356 4.281 4.640 -0.006 0.000 0.142 489 D C 1.524 177.815 176.300 -0.015 0.000 0.830 489 D CA 1.725 55.758 54.000 0.054 0.000 1.091 489 D CB -0.663 40.157 40.800 0.033 0.000 0.495 489 D HN 0.531 nan 8.370 nan 0.000 0.489 490 L N 0.079 121.272 121.223 -0.049 0.000 1.989 490 L HA -0.195 4.141 4.340 -0.006 0.000 0.211 490 L C 2.852 179.600 176.870 -0.203 0.000 1.071 490 L CA 1.352 56.124 54.840 -0.115 0.000 0.749 490 L CB -0.336 41.658 42.059 -0.109 0.000 0.890 490 L HN 0.311 nan 8.230 nan 0.000 0.431 491 L N -0.450 120.666 121.223 -0.178 0.000 2.079 491 L HA -0.249 4.087 4.340 -0.006 0.000 0.210 491 L C 2.231 178.961 176.870 -0.232 0.000 1.081 491 L CA 1.641 56.332 54.840 -0.249 0.000 0.752 491 L CB -0.566 41.422 42.059 -0.119 0.000 0.896 491 L HN 0.210 nan 8.230 nan 0.000 0.433 492 L N -0.637 120.508 121.223 -0.131 0.000 2.023 492 L HA -0.130 4.207 4.340 -0.006 0.000 0.205 492 L C 2.364 179.181 176.870 -0.088 0.000 1.073 492 L CA 1.666 56.450 54.840 -0.094 0.000 0.745 492 L CB -0.933 41.102 42.059 -0.041 0.000 0.900 492 L HN 0.345 nan 8.230 nan 0.000 0.435 493 E N -0.855 119.293 120.200 -0.088 0.000 2.114 493 E HA -0.267 4.079 4.350 -0.006 0.000 0.199 493 E C 2.062 178.594 176.600 -0.113 0.000 1.008 493 E CA 1.802 58.157 56.400 -0.075 0.000 0.810 493 E CB -0.139 29.518 29.700 -0.072 0.000 0.739 493 E HN 0.438 nan 8.360 nan 0.000 0.456 494 M N -0.000 119.437 119.600 -0.272 0.000 2.175 494 M HA -0.107 4.370 4.480 -0.006 0.000 0.264 494 M C 2.354 178.608 176.300 -0.076 0.000 1.063 494 M CA 1.104 56.146 55.300 -0.429 0.000 1.119 494 M CB -0.833 30.979 32.600 -1.313 0.000 1.377 494 M HN 0.179 nan 8.290 nan 0.000 0.415 495 L N 0.304 121.506 121.223 -0.035 0.000 2.042 495 L HA -0.262 4.075 4.340 -0.006 0.000 0.210 495 L C 2.271 179.236 176.870 0.157 0.000 1.076 495 L CA 1.144 56.100 54.840 0.193 0.000 0.749 495 L CB -0.530 41.590 42.059 0.102 0.000 0.893 495 L HN 0.400 nan 8.230 nan 0.000 0.432 496 N N -0.514 118.233 118.700 0.080 0.000 2.251 496 N HA 0.059 4.795 4.740 -0.006 0.000 0.181 496 N C 0.858 176.421 175.510 0.089 0.000 1.019 496 N CA 0.936 54.031 53.050 0.074 0.000 0.862 496 N CB 0.073 38.586 38.487 0.044 0.000 0.992 496 N HN 0.290 nan 8.380 nan 0.000 0.429 497 A N 0.000 122.870 122.820 0.083 0.000 2.254 497 A HA 0.000 4.317 4.320 -0.006 0.000 0.244 497 A CA 0.000 52.094 52.037 0.095 0.000 0.836 497 A CB 0.000 19.084 19.000 0.140 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486