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 2wti_1_A DATA FIRST_RESID 210 DATA SEQUENCE SVYPKALRDE YIMSKTLGSX XXXEVKLAFE RKTCKKVAIK IISKXXXXXX DATA SEQUENCE XXXXXXPALN VETEIEILKK LNHPCIIKIK NFFDAEDYYI VLELMEGGEL DATA SEQUENCE FDKVVGNKRL KEATCKLYFY QMLLAVQYLH ENGIIHRDLK PENVLLSSQE DATA SEQUENCE EDCLIKITDF GHSKILXETS LMRTLCGTPT YLAPEVLVSV GTAGYNRAVD DATA SEQUENCE CWSLGVILFI CLSGYPPFSE HRTQVSLKDQ ITSGKYNFIP EVWAEVSEKA DATA SEQUENCE LDLVKKLLVV DPKARFTTEE ALRHPWLQDE DMKRKFQDLL SEENESTALP DATA SEQUENCE QVL 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 210 S HA 0.000 nan 4.470 nan 0.000 0.327 210 S C 0.000 174.501 174.600 -0.165 0.000 1.055 210 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 210 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 211 V N 0.203 120.020 119.914 -0.162 0.000 3.158 211 V HA 0.772 4.891 4.120 -0.002 0.000 0.315 211 V C -1.099 174.851 176.094 -0.240 0.000 1.148 211 V CA -0.839 61.322 62.300 -0.232 0.000 1.042 211 V CB 0.925 32.683 31.823 -0.109 0.000 1.101 211 V HN 0.894 nan 8.190 nan 0.000 0.448 212 Y N 0.756 121.021 120.300 -0.059 0.000 2.301 212 Y HA 0.517 5.065 4.550 -0.002 0.000 0.328 212 Y C -1.941 173.847 175.900 -0.187 0.000 1.242 212 Y CA -1.724 56.285 58.100 -0.151 0.000 1.323 212 Y CB 0.416 38.744 38.460 -0.220 0.000 1.266 212 Y HN 0.479 nan 8.280 nan 0.000 0.527 213 P HA 0.026 nan 4.420 nan 0.000 0.271 213 P C 0.265 177.469 177.300 -0.159 0.000 1.218 213 P CA -0.305 62.715 63.100 -0.133 0.000 0.780 213 P CB 0.882 32.466 31.700 -0.193 0.000 0.901 214 K N 2.437 122.781 120.400 -0.093 0.000 2.057 214 K HA -0.185 4.134 4.320 -0.002 0.000 0.207 214 K C 1.772 178.310 176.600 -0.103 0.000 1.049 214 K CA 1.645 57.886 56.287 -0.076 0.000 0.931 214 K CB -0.547 31.931 32.500 -0.036 0.000 0.714 214 K HN 0.478 nan 8.250 nan 0.000 0.440 215 A N 1.117 123.879 122.820 -0.096 0.000 1.933 215 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 215 A C 2.001 179.420 177.584 -0.274 0.000 1.175 215 A CA 1.317 53.331 52.037 -0.039 0.000 0.628 215 A CB -0.505 18.586 19.000 0.152 0.000 0.814 215 A HN 0.390 nan 8.150 nan 0.000 0.444 216 L N -0.251 120.563 121.223 -0.681 0.000 2.023 216 L HA -0.048 4.290 4.340 -0.002 0.000 0.205 216 L C 2.383 179.024 176.870 -0.381 0.000 1.073 216 L CA 1.872 56.117 54.840 -0.992 0.000 0.745 216 L CB -0.621 40.745 42.059 -1.154 0.000 0.900 216 L HN 0.327 nan 8.230 nan 0.000 0.435 217 R N -0.314 120.025 120.500 -0.268 0.000 2.170 217 R HA -0.202 4.137 4.340 -0.002 0.000 0.242 217 R C 2.053 178.301 176.300 -0.087 0.000 1.145 217 R CA 1.431 57.454 56.100 -0.129 0.000 0.984 217 R CB -0.682 29.578 30.300 -0.067 0.000 0.869 217 R HN 0.582 nan 8.270 nan 0.000 0.455 218 D N 0.557 120.902 120.400 -0.093 0.000 2.178 218 D HA -0.158 4.481 4.640 -0.002 0.000 0.202 218 D C 1.060 177.308 176.300 -0.086 0.000 0.974 218 D CA 1.080 55.043 54.000 -0.061 0.000 0.841 218 D CB 0.327 41.108 40.800 -0.031 0.000 0.953 218 D HN 0.375 nan 8.370 nan 0.000 0.478 219 E N -1.732 118.392 120.200 -0.128 0.000 2.447 219 E HA 0.053 4.402 4.350 -0.002 0.000 0.204 219 E C -0.376 175.868 176.600 -0.593 0.000 0.977 219 E CA -0.019 56.178 56.400 -0.339 0.000 0.950 219 E CB 0.957 30.421 29.700 -0.392 0.000 0.975 219 E HN 0.225 nan 8.360 nan 0.000 0.496 220 Y N -0.129 120.130 120.300 -0.068 0.000 2.512 220 Y HA 0.434 4.983 4.550 -0.002 0.000 0.348 220 Y C -0.293 175.565 175.900 -0.071 0.000 0.990 220 Y CA -0.882 57.182 58.100 -0.061 0.000 1.033 220 Y CB 1.551 39.941 38.460 -0.117 0.000 1.259 220 Y HN -0.183 nan 8.280 nan 0.000 0.461 221 I N 4.516 125.186 120.570 0.166 0.000 2.312 221 I HA 0.239 4.408 4.170 -0.002 0.000 0.290 221 I C -0.459 175.728 176.117 0.117 0.000 1.008 221 I CA -0.485 60.895 61.300 0.133 0.000 1.226 221 I CB 0.601 38.713 38.000 0.187 0.000 1.371 221 I HN 0.443 nan 8.210 nan 0.000 0.468 222 M N 4.218 123.801 119.600 -0.029 0.000 2.228 222 M HA 0.314 4.793 4.480 -0.002 0.000 0.326 222 M C 0.303 176.629 176.300 0.042 0.000 1.122 222 M CA 0.515 55.739 55.300 -0.125 0.000 1.161 222 M CB 1.161 33.485 32.600 -0.461 0.000 1.437 222 M HN 0.616 nan 8.290 nan 0.000 0.465 223 S N -0.258 115.454 115.700 0.019 0.000 3.121 223 S HA 0.681 5.150 4.470 -0.002 0.000 0.324 223 S C -0.467 174.171 174.600 0.064 0.000 1.192 223 S CA -0.167 58.084 58.200 0.084 0.000 0.937 223 S CB 0.709 63.976 63.200 0.112 0.000 1.336 223 S HN 0.735 nan 8.310 nan 0.000 0.664 224 K N 0.700 121.137 120.400 0.062 0.000 2.336 224 K HA 0.464 4.783 4.320 -0.002 0.000 0.262 224 K C 0.144 176.767 176.600 0.039 0.000 0.992 224 K CA 0.456 56.777 56.287 0.056 0.000 0.927 224 K CB -0.964 31.569 32.500 0.055 0.000 0.956 224 K HN 0.603 nan 8.250 nan 0.000 0.495 225 T N 2.281 116.864 114.554 0.048 0.000 2.851 225 T HA 0.304 4.653 4.350 -0.002 0.000 0.298 225 T C 1.422 176.140 174.700 0.029 0.000 0.977 225 T CA -0.270 61.855 62.100 0.041 0.000 1.126 225 T CB 0.346 69.243 68.868 0.048 0.000 0.916 225 T HN 0.467 nan 8.240 nan 0.000 0.529 226 L N 1.901 123.137 121.223 0.021 0.000 2.357 226 L HA 0.370 4.709 4.340 -0.002 0.000 0.211 226 L C 1.373 178.258 176.870 0.025 0.000 1.075 226 L CA 0.037 54.889 54.840 0.019 0.000 0.830 226 L CB 0.126 42.189 42.059 0.008 0.000 0.996 226 L HN 0.710 nan 8.230 nan 0.000 0.467 227 G N -0.762 108.052 108.800 0.023 0.000 2.739 227 G HA2 0.409 4.368 3.960 -0.002 0.000 0.292 227 G HA3 0.409 4.368 3.960 -0.002 0.000 0.292 227 G C -1.265 173.646 174.900 0.018 0.000 1.444 227 G CA -0.184 44.928 45.100 0.020 0.000 1.144 227 G HN -0.162 nan 8.290 nan 0.000 0.550 234 V N 3.444 123.373 119.914 0.024 0.000 2.540 234 V HA 0.537 4.656 4.120 -0.002 0.000 0.302 234 V C -0.510 175.596 176.094 0.020 0.000 1.035 234 V CA -0.651 61.661 62.300 0.021 0.000 0.873 234 V CB 1.815 33.647 31.823 0.014 0.000 0.992 234 V HN 0.506 nan 8.190 nan 0.000 0.428 235 K N 3.922 124.327 120.400 0.008 0.000 2.371 235 K HA 0.549 4.868 4.320 -0.002 0.000 0.251 235 K C -1.116 175.442 176.600 -0.070 0.000 0.934 235 K CA -0.872 55.409 56.287 -0.010 0.000 0.798 235 K CB 2.694 35.203 32.500 0.016 0.000 1.204 235 K HN 0.443 nan 8.250 nan 0.000 0.427 236 L N 2.247 123.415 121.223 -0.092 0.000 2.426 236 L HA 0.521 4.860 4.340 -0.002 0.000 0.271 236 L C -0.670 176.035 176.870 -0.275 0.000 1.169 236 L CA 0.607 55.332 54.840 -0.191 0.000 0.836 236 L CB 0.811 42.760 42.059 -0.183 0.000 1.112 236 L HN 0.910 nan 8.230 nan 0.000 0.465 237 A N 4.358 126.931 122.820 -0.412 0.000 2.609 237 A HA 0.736 5.055 4.320 -0.002 0.000 0.291 237 A C -1.759 175.505 177.584 -0.532 0.000 1.096 237 A CA -0.546 51.258 52.037 -0.389 0.000 0.684 237 A CB 1.211 20.085 19.000 -0.209 0.000 1.282 237 A HN 0.554 nan 8.150 nan 0.000 0.412 238 F N 0.719 120.725 119.950 0.094 0.000 2.449 238 F HA 0.445 4.971 4.527 -0.002 0.000 0.342 238 F C 0.549 176.446 175.800 0.161 0.000 1.127 238 F CA -0.311 57.754 58.000 0.108 0.000 0.975 238 F CB 1.978 41.008 39.000 0.050 0.000 1.146 238 F HN 0.690 nan 8.300 nan 0.000 0.444 239 E N 3.899 124.289 120.200 0.315 0.000 2.328 239 E HA 0.078 4.427 4.350 -0.002 0.000 0.265 239 E C 0.940 177.542 176.600 0.003 0.000 1.057 239 E CA -0.067 56.375 56.400 0.070 0.000 0.916 239 E CB 0.621 30.375 29.700 0.089 0.000 0.993 239 E HN 0.669 nan 8.360 nan 0.000 0.446 240 R N 3.553 123.991 120.500 -0.105 0.000 2.083 240 R HA -0.206 4.133 4.340 -0.002 0.000 0.237 240 R C 2.205 178.474 176.300 -0.052 0.000 1.137 240 R CA 1.776 57.839 56.100 -0.062 0.000 0.951 240 R CB -0.168 30.076 30.300 -0.092 0.000 0.851 240 R HN 0.471 nan 8.270 nan 0.000 0.434 241 K N 0.473 120.826 120.400 -0.079 0.000 2.152 241 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 241 K C 1.425 178.013 176.600 -0.019 0.000 1.048 241 K CA 1.888 58.145 56.287 -0.049 0.000 0.933 241 K CB 0.136 32.600 32.500 -0.059 0.000 0.721 241 K HN 0.353 nan 8.250 nan 0.000 0.447 242 T N -4.161 110.393 114.554 -0.000 0.000 2.975 242 T HA 0.095 4.444 4.350 -0.002 0.000 0.261 242 T C 0.887 175.612 174.700 0.041 0.000 0.984 242 T CA 0.233 62.346 62.100 0.022 0.000 0.911 242 T CB -0.393 68.497 68.868 0.037 0.000 1.127 242 T HN 0.304 nan 8.240 nan 0.000 0.514 243 C N 2.277 121.609 119.300 0.054 0.000 4.356 243 C HA -0.101 4.358 4.460 -0.002 0.000 0.296 243 C C 0.327 175.412 174.990 0.159 0.000 1.424 243 C CA 0.143 59.209 59.018 0.081 0.000 2.000 243 C CB -2.387 25.361 27.740 0.013 0.000 1.262 243 C HN 0.525 nan 8.230 nan 0.000 0.789 244 K N 0.830 121.332 120.400 0.170 0.000 2.110 244 K HA 0.455 4.774 4.320 -0.002 0.000 0.263 244 K C 0.228 176.955 176.600 0.212 0.000 0.975 244 K CA -0.229 56.161 56.287 0.173 0.000 0.895 244 K CB 0.911 33.477 32.500 0.109 0.000 1.060 244 K HN 0.453 nan 8.250 nan 0.000 0.448 245 K N 1.301 121.792 120.400 0.151 0.000 2.298 245 K HA 0.219 4.538 4.320 -0.002 0.000 0.280 245 K C 0.253 176.833 176.600 -0.034 0.000 1.032 245 K CA -0.406 55.868 56.287 -0.023 0.000 0.958 245 K CB 0.774 33.249 32.500 -0.041 0.000 0.978 245 K HN 0.418 nan 8.250 nan 0.000 0.472 246 V N -1.451 118.402 119.914 -0.103 0.000 3.141 246 V HA 0.877 4.996 4.120 -0.002 0.000 0.312 246 V C -0.959 175.063 176.094 -0.119 0.000 1.157 246 V CA -1.228 61.035 62.300 -0.061 0.000 1.041 246 V CB 1.818 33.638 31.823 -0.006 0.000 1.071 246 V HN 0.761 nan 8.190 nan 0.000 0.441 247 A N 1.802 124.573 122.820 -0.081 0.000 2.342 247 A HA 0.919 5.238 4.320 -0.002 0.000 0.323 247 A C -0.762 176.779 177.584 -0.071 0.000 1.125 247 A CA -0.698 51.294 52.037 -0.076 0.000 0.785 247 A CB 0.940 19.919 19.000 -0.035 0.000 1.221 247 A HN 0.895 nan 8.150 nan 0.000 0.463 248 I N 1.960 122.489 120.570 -0.068 0.000 2.410 248 I HA 0.313 4.482 4.170 -0.002 0.000 0.286 248 I C -0.028 176.109 176.117 0.033 0.000 1.009 248 I CA -0.434 60.848 61.300 -0.030 0.000 1.111 248 I CB 1.943 39.894 38.000 -0.082 0.000 1.262 248 I HN 0.693 nan 8.210 nan 0.000 0.443 249 K N 7.781 128.216 120.400 0.059 0.000 2.248 249 K HA 0.560 4.879 4.320 -0.002 0.000 0.281 249 K C -0.909 175.710 176.600 0.032 0.000 1.054 249 K CA -0.435 55.881 56.287 0.048 0.000 0.903 249 K CB 0.843 33.373 32.500 0.050 0.000 1.077 249 K HN 0.555 nan 8.250 nan 0.000 0.474 250 I N 6.577 127.133 120.570 -0.022 0.000 2.312 250 I HA 0.284 4.453 4.170 -0.002 0.000 0.290 250 I C -0.253 175.804 176.117 -0.101 0.000 1.008 250 I CA -0.745 60.455 61.300 -0.168 0.000 1.226 250 I CB 1.051 38.948 38.000 -0.171 0.000 1.371 250 I HN 0.447 nan 8.210 nan 0.000 0.468 251 I N 5.767 126.291 120.570 -0.076 0.000 2.354 251 I HA 0.190 4.359 4.170 -0.002 0.000 0.286 251 I C 0.533 176.688 176.117 0.064 0.000 1.007 251 I CA -0.440 60.874 61.300 0.023 0.000 1.167 251 I CB 1.481 39.524 38.000 0.072 0.000 1.320 251 I HN 0.614 nan 8.210 nan 0.000 0.458 252 S N 5.671 121.385 115.700 0.022 0.000 2.562 252 S HA 0.314 4.783 4.470 -0.002 0.000 0.281 252 S C 0.058 174.713 174.600 0.092 0.000 1.333 252 S CA -0.717 57.495 58.200 0.020 0.000 1.052 252 S CB 1.059 64.260 63.200 0.001 0.000 0.884 252 S HN 0.494 nan 8.310 nan 0.000 0.506 267 A N 0.548 123.393 122.820 0.042 0.000 1.944 267 A HA -0.176 4.143 4.320 -0.002 0.000 0.222 267 A C 2.489 180.002 177.584 -0.120 0.000 1.237 267 A CA 4.006 56.042 52.037 -0.003 0.000 0.668 267 A CB -1.531 17.545 19.000 0.128 0.000 0.830 267 A HN 0.451 nan 8.150 nan 0.000 0.471 268 L N -0.864 120.314 121.223 -0.076 0.000 1.961 268 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 268 L C 2.327 179.122 176.870 -0.126 0.000 1.072 268 L CA 2.969 57.761 54.840 -0.081 0.000 0.749 268 L CB -2.144 39.886 42.059 -0.049 0.000 0.889 268 L HN 0.571 nan 8.230 nan 0.000 0.432 269 N N 0.192 118.808 118.700 -0.140 0.000 2.060 269 N HA -0.180 4.559 4.740 -0.002 0.000 0.195 269 N C 1.835 177.220 175.510 -0.208 0.000 1.028 269 N CA 1.754 54.700 53.050 -0.173 0.000 0.861 269 N CB -0.856 37.507 38.487 -0.207 0.000 1.029 269 N HN 0.458 nan 8.380 nan 0.000 0.428 270 V N 1.429 121.172 119.914 -0.285 0.000 2.295 270 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 270 V C 2.743 178.641 176.094 -0.326 0.000 1.049 270 V CA 2.499 64.578 62.300 -0.368 0.000 1.024 270 V CB -1.201 30.202 31.823 -0.700 0.000 0.648 270 V HN 0.545 nan 8.190 nan 0.000 0.447 271 E N 0.451 120.492 120.200 -0.264 0.000 2.070 271 E HA -0.355 3.994 4.350 -0.002 0.000 0.197 271 E C 2.290 178.778 176.600 -0.187 0.000 1.004 271 E CA 2.561 58.836 56.400 -0.209 0.000 0.805 271 E CB -1.411 nan 29.700 nan 0.000 0.744 271 E HN 0.848 nan 8.360 nan 0.000 0.451 272 T N -1.652 112.812 114.554 -0.150 0.000 2.812 272 T HA -0.125 4.224 4.350 -0.002 0.000 0.264 272 T C 2.051 176.676 174.700 -0.126 0.000 1.042 272 T CA 1.644 63.674 62.100 -0.117 0.000 1.140 272 T CB -0.135 68.684 68.868 -0.082 0.000 0.870 272 T HN 0.571 nan 8.240 nan 0.000 0.445 273 E N 0.400 120.522 120.200 -0.131 0.000 2.058 273 E HA -0.141 4.208 4.350 -0.002 0.000 0.194 273 E C 2.072 178.574 176.600 -0.164 0.000 0.997 273 E CA 1.320 57.660 56.400 -0.099 0.000 0.801 273 E CB -0.287 29.367 29.700 -0.076 0.000 0.746 273 E HN 0.508 nan 8.360 nan 0.000 0.450 274 I N 1.562 121.985 120.570 -0.245 0.000 2.179 274 I HA -0.237 3.932 4.170 -0.002 0.000 0.242 274 I C 2.801 178.783 176.117 -0.226 0.000 1.088 274 I CA 2.151 63.270 61.300 -0.301 0.000 1.357 274 I CB -0.903 36.768 38.000 -0.549 0.000 1.051 274 I HN 0.326 nan 8.210 nan 0.000 0.409 275 E N 0.470 120.551 120.200 -0.199 0.000 2.110 275 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 275 E C 2.101 178.614 176.600 -0.145 0.000 0.988 275 E CA 1.731 58.042 56.400 -0.149 0.000 0.804 275 E CB -0.997 28.630 29.700 -0.122 0.000 0.745 275 E HN 0.544 nan 8.360 nan 0.000 0.458 276 I N 0.020 120.488 120.570 -0.170 0.000 2.163 276 I HA -0.195 3.974 4.170 -0.002 0.000 0.240 276 I C 2.780 178.733 176.117 -0.273 0.000 1.081 276 I CA 1.164 62.331 61.300 -0.221 0.000 1.353 276 I CB -0.227 37.606 38.000 -0.278 0.000 1.054 276 I HN 0.235 nan 8.210 nan 0.000 0.407 277 L N 0.505 121.557 121.223 -0.285 0.000 2.131 277 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 277 L C 2.524 179.309 176.870 -0.141 0.000 1.092 277 L CA 1.409 56.105 54.840 -0.240 0.000 0.759 277 L CB -0.551 41.407 42.059 -0.168 0.000 0.903 277 L HN 0.236 nan 8.230 nan 0.000 0.435 278 K N 0.370 120.696 120.400 -0.123 0.000 2.097 278 K HA -0.156 4.163 4.320 -0.002 0.000 0.205 278 K C 2.445 179.009 176.600 -0.059 0.000 1.050 278 K CA 1.644 57.883 56.287 -0.081 0.000 0.938 278 K CB -0.124 32.327 32.500 -0.081 0.000 0.718 278 K HN 0.292 nan 8.250 nan 0.000 0.442 279 K N 1.096 121.454 120.400 -0.069 0.000 2.323 279 K HA 0.129 4.448 4.320 -0.002 0.000 0.197 279 K C 0.967 177.568 176.600 0.001 0.000 1.043 279 K CA 0.446 56.710 56.287 -0.039 0.000 0.997 279 K CB -0.423 32.045 32.500 -0.052 0.000 0.807 279 K HN 0.035 nan 8.250 nan 0.000 0.497 280 L N 1.517 122.736 121.223 -0.007 0.000 2.397 280 L HA 0.322 4.661 4.340 -0.002 0.000 0.271 280 L C -0.254 176.673 176.870 0.095 0.000 1.148 280 L CA -0.670 54.236 54.840 0.110 0.000 0.825 280 L CB 1.072 43.164 42.059 0.055 0.000 1.117 280 L HN 0.333 nan 8.230 nan 0.000 0.456 281 N N 2.036 120.832 118.700 0.159 0.000 2.685 281 N HA 0.245 4.984 4.740 -0.002 0.000 0.252 281 N C -1.439 173.983 175.510 -0.146 0.000 1.261 281 N CA -0.310 52.751 53.050 0.019 0.000 0.768 281 N CB 0.459 38.972 38.487 0.044 0.000 1.304 281 N HN 0.574 nan 8.380 nan 0.000 0.536 282 H N 2.384 121.247 119.070 -0.345 0.000 3.038 282 H HA 0.360 4.915 4.556 -0.002 0.000 0.362 282 H C -2.291 172.896 175.328 -0.234 0.000 1.167 282 H CA -1.310 54.447 56.048 -0.486 0.000 1.197 282 H CB 2.564 31.694 29.762 -1.054 0.000 1.840 282 H HN 0.174 nan 8.280 nan 0.000 0.540 283 P HA -0.016 nan 4.420 nan 0.000 0.220 283 P C 0.702 178.024 177.300 0.037 0.000 1.148 283 P CA 0.963 63.962 63.100 -0.169 0.000 0.803 283 P CB 0.219 31.785 31.700 -0.224 0.000 0.782 284 C N -0.652 118.801 119.300 0.254 0.000 2.589 284 C HA 0.375 4.834 4.460 -0.002 0.000 0.307 284 C C 0.763 175.833 174.990 0.133 0.000 1.328 284 C CA -0.433 58.700 59.018 0.191 0.000 1.742 284 C CB -1.538 26.297 27.740 0.159 0.000 2.037 284 C HN 0.114 nan 8.230 nan 0.000 0.592 285 I N 0.924 121.576 120.570 0.136 0.000 2.447 285 I HA 0.306 4.475 4.170 -0.002 0.000 0.287 285 I C -0.106 176.070 176.117 0.099 0.000 1.023 285 I CA -0.659 60.718 61.300 0.129 0.000 1.083 285 I CB 1.483 39.548 38.000 0.108 0.000 1.245 285 I HN 0.014 nan 8.210 nan 0.000 0.434 286 I N 6.779 127.428 120.570 0.132 0.000 2.880 286 I HA -0.086 4.083 4.170 -0.002 0.000 0.296 286 I C 0.114 176.265 176.117 0.057 0.000 1.220 286 I CA 0.854 62.211 61.300 0.094 0.000 1.435 286 I CB 0.183 38.256 38.000 0.123 0.000 1.339 286 I HN 0.509 nan 8.210 nan 0.000 0.583 287 K N 7.329 127.750 120.400 0.034 0.000 2.164 287 K HA 0.481 4.800 4.320 -0.002 0.000 0.258 287 K C -0.590 176.022 176.600 0.020 0.000 0.951 287 K CA -0.804 55.492 56.287 0.014 0.000 0.844 287 K CB 1.805 34.309 32.500 0.008 0.000 1.099 287 K HN 0.551 nan 8.250 nan 0.000 0.435 288 I N 2.292 122.867 120.570 0.007 0.000 2.396 288 I HA 0.071 4.239 4.170 -0.002 0.000 0.292 288 I C 0.322 176.459 176.117 0.033 0.000 0.999 288 I CA 0.042 61.354 61.300 0.021 0.000 1.310 288 I CB 0.706 38.705 38.000 -0.001 0.000 1.404 288 I HN 0.645 nan 8.210 nan 0.000 0.496 289 K N 4.315 124.749 120.400 0.057 0.000 2.350 289 K HA 0.253 4.572 4.320 -0.002 0.000 0.196 289 K C -0.043 176.617 176.600 0.100 0.000 1.084 289 K CA -0.041 56.294 56.287 0.079 0.000 0.967 289 K CB 0.341 32.903 32.500 0.103 0.000 0.950 289 K HN 0.546 nan 8.250 nan 0.000 0.512 290 N N -0.736 118.023 118.700 0.099 0.000 3.127 290 N HA 0.246 4.985 4.740 -0.002 0.000 0.239 290 N C -2.113 173.454 175.510 0.095 0.000 1.407 290 N CA -0.609 52.484 53.050 0.071 0.000 0.891 290 N CB 1.402 39.989 38.487 0.166 0.000 1.447 290 N HN -0.071 nan 8.380 nan 0.000 0.507 291 F N 1.287 121.070 119.950 -0.279 0.000 2.591 291 F HA 0.712 5.238 4.527 -0.002 0.000 0.309 291 F C -1.662 173.856 175.800 -0.470 0.000 1.098 291 F CA -0.638 57.246 58.000 -0.193 0.000 0.937 291 F CB 1.157 40.108 39.000 -0.081 0.000 1.250 291 F HN 0.347 nan 8.300 nan 0.000 0.447 292 F N 4.098 123.573 119.950 -0.791 0.000 2.553 292 F HA 0.257 4.782 4.527 -0.002 0.000 0.335 292 F C -0.740 174.591 175.800 -0.781 0.000 1.148 292 F CA -0.859 56.787 58.000 -0.591 0.000 0.963 292 F CB 1.351 40.233 39.000 -0.197 0.000 1.217 292 F HN 0.314 nan 8.300 nan 0.000 0.441 293 D N 3.288 123.383 120.400 -0.509 0.000 2.443 293 D HA 0.680 5.319 4.640 -0.002 0.000 0.221 293 D C -0.505 175.735 176.300 -0.100 0.000 1.097 293 D CA 0.259 54.113 54.000 -0.245 0.000 0.865 293 D CB 1.047 41.861 40.800 0.024 0.000 1.034 293 D HN 0.636 nan 8.370 nan 0.000 0.511 294 A N 3.408 126.166 122.820 -0.103 0.000 4.238 294 A HA 0.335 4.654 4.320 -0.002 0.000 0.196 294 A C 1.192 178.727 177.584 -0.082 0.000 0.732 294 A CA -0.156 51.860 52.037 -0.035 0.000 0.721 294 A CB 0.039 19.070 19.000 0.052 0.000 1.642 294 A HN 0.406 nan 8.150 nan 0.000 0.861 295 E N -0.304 119.891 120.200 -0.008 0.000 2.130 295 E HA -0.184 4.165 4.350 -0.002 0.000 0.196 295 E C -0.410 176.145 176.600 -0.075 0.000 0.998 295 E CA 1.863 58.248 56.400 -0.024 0.000 0.806 295 E CB 0.013 29.726 29.700 0.021 0.000 0.738 295 E HN 0.538 nan 8.360 nan 0.000 0.459 296 D N -2.594 117.778 120.400 -0.047 0.000 2.614 296 D HA 0.231 4.870 4.640 -0.002 0.000 0.264 296 D C -1.261 174.867 176.300 -0.286 0.000 1.092 296 D CA -0.563 53.314 54.000 -0.205 0.000 1.071 296 D CB 0.529 41.181 40.800 -0.246 0.000 1.443 296 D HN -0.007 nan 8.370 nan 0.000 0.528 297 Y N 0.019 120.225 120.300 -0.155 0.000 2.320 297 Y HA 0.398 4.947 4.550 -0.002 0.000 0.334 297 Y C -0.469 175.280 175.900 -0.253 0.000 1.055 297 Y CA -0.367 57.695 58.100 -0.063 0.000 1.143 297 Y CB 0.810 39.342 38.460 0.121 0.000 1.193 297 Y HN 0.116 nan 8.280 nan 0.000 0.477 298 Y N 3.722 124.108 120.300 0.143 0.000 2.331 298 Y HA 0.525 5.074 4.550 -0.002 0.000 0.334 298 Y C -0.492 175.552 175.900 0.239 0.000 0.960 298 Y CA -0.944 57.246 58.100 0.150 0.000 1.130 298 Y CB 1.105 39.621 38.460 0.092 0.000 1.164 298 Y HN 0.399 nan 8.280 nan 0.000 0.458 299 I N 4.383 125.160 120.570 0.346 0.000 2.355 299 I HA 0.360 4.529 4.170 -0.002 0.000 0.288 299 I C -0.818 175.402 176.117 0.172 0.000 0.999 299 I CA -0.963 60.529 61.300 0.320 0.000 1.163 299 I CB 1.329 39.475 38.000 0.242 0.000 1.316 299 I HN 0.246 nan 8.210 nan 0.000 0.454 300 V N 7.794 127.789 119.914 0.135 0.000 2.406 300 V HA 0.428 4.547 4.120 -0.002 0.000 0.272 300 V C 0.128 176.242 176.094 0.033 0.000 1.043 300 V CA -0.265 62.043 62.300 0.013 0.000 0.915 300 V CB 1.054 32.832 31.823 -0.074 0.000 0.988 300 V HN 0.492 nan 8.190 nan 0.000 0.466 301 L N 3.196 124.426 121.223 0.013 0.000 2.309 301 L HA 0.564 4.903 4.340 -0.002 0.000 0.261 301 L C 0.254 177.135 176.870 0.018 0.000 1.021 301 L CA -0.919 53.938 54.840 0.028 0.000 0.823 301 L CB 1.841 43.922 42.059 0.037 0.000 1.366 301 L HN 0.489 nan 8.230 nan 0.000 0.423 302 E N 1.299 121.515 120.200 0.027 0.000 2.465 302 E HA 0.042 4.391 4.350 -0.002 0.000 0.260 302 E C -0.738 175.869 176.600 0.012 0.000 0.980 302 E CA -0.174 56.239 56.400 0.022 0.000 0.927 302 E CB 0.808 30.523 29.700 0.024 0.000 0.934 302 E HN 0.195 nan 8.360 nan 0.000 0.459 303 L N 4.446 125.671 121.223 0.002 0.000 2.360 303 L HA 0.102 4.441 4.340 -0.002 0.000 0.276 303 L C -0.607 176.265 176.870 0.003 0.000 1.121 303 L CA 0.390 55.225 54.840 -0.008 0.000 0.845 303 L CB 0.486 42.529 42.059 -0.027 0.000 1.143 303 L HN 0.487 nan 8.230 nan 0.000 0.452 304 M N 5.167 124.770 119.600 0.005 0.000 2.055 304 M HA 0.241 4.720 4.480 -0.002 0.000 0.346 304 M C 0.901 177.206 176.300 0.009 0.000 1.074 304 M CA 0.014 55.319 55.300 0.008 0.000 1.009 304 M CB 1.032 33.637 32.600 0.009 0.000 1.423 304 M HN 0.663 nan 8.290 nan 0.000 0.410 305 E N 1.783 121.990 120.200 0.013 0.000 2.204 305 E HA -0.087 4.262 4.350 -0.002 0.000 0.194 305 E C 1.699 178.313 176.600 0.022 0.000 0.989 305 E CA 1.163 57.574 56.400 0.018 0.000 0.824 305 E CB 0.216 29.929 29.700 0.023 0.000 0.756 305 E HN 0.958 nan 8.360 nan 0.000 0.477 306 G N 1.197 110.009 108.800 0.019 0.000 2.509 306 G HA2 0.066 4.025 3.960 -0.002 0.000 0.218 306 G HA3 0.066 4.025 3.960 -0.002 0.000 0.218 306 G C 0.901 175.817 174.900 0.028 0.000 1.124 306 G CA 0.522 45.636 45.100 0.024 0.000 0.776 306 G HN 0.500 nan 8.290 nan 0.000 0.547 307 G N -0.207 108.608 108.800 0.025 0.000 2.642 307 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.231 307 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.231 307 G C -0.343 174.581 174.900 0.039 0.000 1.338 307 G CA -0.178 44.944 45.100 0.036 0.000 0.883 307 G HN 0.517 nan 8.290 nan 0.000 0.570 308 E N -0.134 120.108 120.200 0.070 0.000 2.331 308 E HA 0.394 4.742 4.350 -0.002 0.000 0.272 308 E C 1.389 178.055 176.600 0.109 0.000 1.036 308 E CA -0.450 56.006 56.400 0.092 0.000 0.864 308 E CB 1.667 31.450 29.700 0.138 0.000 1.035 308 E HN 0.538 nan 8.360 nan 0.000 0.408 309 L N 3.847 125.125 121.223 0.090 0.000 2.127 309 L HA -0.182 4.157 4.340 -0.002 0.000 0.211 309 L C 1.761 178.710 176.870 0.133 0.000 1.089 309 L CA 1.557 56.455 54.840 0.098 0.000 0.757 309 L CB -0.493 41.617 42.059 0.085 0.000 0.899 309 L HN 0.704 nan 8.230 nan 0.000 0.434 310 F N 0.738 120.710 119.950 0.036 0.000 2.087 310 F HA -0.316 4.210 4.527 -0.002 0.000 0.299 310 F C 2.103 177.926 175.800 0.037 0.000 1.100 310 F CA 2.302 60.324 58.000 0.037 0.000 1.226 310 F CB -0.493 38.526 39.000 0.032 0.000 0.983 310 F HN 0.240 nan 8.300 nan 0.000 0.479 311 D N 0.096 120.530 120.400 0.057 0.000 2.378 311 D HA -0.097 4.542 4.640 -0.002 0.000 0.222 311 D C 1.664 177.907 176.300 -0.094 0.000 0.980 311 D CA 0.584 54.554 54.000 -0.049 0.000 0.907 311 D CB -0.088 40.774 40.800 0.104 0.000 0.899 311 D HN 0.408 nan 8.370 nan 0.000 0.527 312 K N 0.418 120.778 120.400 -0.066 0.000 2.367 312 K HA 0.053 4.372 4.320 -0.002 0.000 0.194 312 K C 1.676 178.226 176.600 -0.083 0.000 1.027 312 K CA 0.254 56.520 56.287 -0.034 0.000 1.075 312 K CB 1.227 33.759 32.500 0.054 0.000 0.845 312 K HN 0.171 nan 8.250 nan 0.000 0.529 313 V N -3.366 116.444 119.914 -0.173 0.000 3.451 313 V HA 0.242 4.361 4.120 -0.002 0.000 0.288 313 V C 0.780 176.724 176.094 -0.251 0.000 1.502 313 V CA -0.520 61.679 62.300 -0.168 0.000 1.026 313 V CB 0.340 32.101 31.823 -0.103 0.000 0.840 313 V HN -0.149 nan 8.190 nan 0.000 0.437 314 V N 2.347 121.999 119.914 -0.435 0.000 3.185 314 V HA 0.635 4.754 4.120 -0.002 0.000 0.305 314 V C 1.544 177.515 176.094 -0.205 0.000 1.090 314 V CA 1.347 63.389 62.300 -0.430 0.000 1.107 314 V CB 0.833 32.227 31.823 -0.716 0.000 1.061 314 V HN 1.523 nan 8.190 nan 0.000 0.480 315 G N 4.420 113.145 108.800 -0.126 0.000 2.273 315 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.280 315 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.280 315 G C 0.375 175.232 174.900 -0.071 0.000 1.047 315 G CA 0.576 45.631 45.100 -0.075 0.000 0.869 315 G HN 1.309 nan 8.290 nan 0.000 0.502 316 N N -1.563 117.096 118.700 -0.069 0.000 2.678 316 N HA -0.176 4.562 4.740 -0.002 0.000 0.250 316 N C 0.802 176.269 175.510 -0.072 0.000 1.136 316 N CA 1.998 55.015 53.050 -0.056 0.000 0.757 316 N CB -0.517 37.940 38.487 -0.051 0.000 1.135 316 N HN 0.876 nan 8.380 nan 0.000 0.565 317 K N 1.082 121.431 120.400 -0.085 0.000 2.414 317 K HA 0.077 4.396 4.320 -0.002 0.000 0.272 317 K C 0.977 177.521 176.600 -0.094 0.000 0.993 317 K CA 0.297 56.533 56.287 -0.085 0.000 0.964 317 K CB 0.662 33.111 32.500 -0.085 0.000 0.925 317 K HN 0.345 nan 8.250 nan 0.000 0.487 318 R N 1.115 121.557 120.500 -0.098 0.000 2.744 318 R HA 0.428 4.767 4.340 -0.002 0.000 0.279 318 R C -1.253 174.984 176.300 -0.106 0.000 0.977 318 R CA -1.105 54.923 56.100 -0.120 0.000 0.906 318 R CB 0.588 30.791 30.300 -0.161 0.000 1.197 318 R HN 0.128 nan 8.270 nan 0.000 0.463 319 L N 2.490 123.647 121.223 -0.110 0.000 2.357 319 L HA 0.316 4.655 4.340 -0.002 0.000 0.273 319 L C 0.362 177.163 176.870 -0.114 0.000 1.080 319 L CA -0.498 54.279 54.840 -0.104 0.000 0.803 319 L CB 1.209 43.205 42.059 -0.106 0.000 1.174 319 L HN 0.684 nan 8.230 nan 0.000 0.443 320 K N 1.466 121.804 120.400 -0.104 0.000 2.401 320 K HA 0.013 4.332 4.320 -0.002 0.000 0.278 320 K C 0.762 177.318 176.600 -0.073 0.000 1.018 320 K CA -0.070 56.166 56.287 -0.086 0.000 0.981 320 K CB 0.724 33.181 32.500 -0.071 0.000 0.933 320 K HN 0.698 nan 8.250 nan 0.000 0.477 321 E N 2.922 123.101 120.200 -0.034 0.000 2.147 321 E HA -0.308 4.041 4.350 -0.002 0.000 0.199 321 E C 1.654 178.296 176.600 0.069 0.000 1.005 321 E CA 1.945 58.376 56.400 0.053 0.000 0.810 321 E CB -0.150 29.611 29.700 0.102 0.000 0.736 321 E HN 0.801 nan 8.360 nan 0.000 0.460 322 A N -0.202 122.611 122.820 -0.012 0.000 2.015 322 A HA -0.119 4.200 4.320 -0.002 0.000 0.219 322 A C 2.319 179.830 177.584 -0.122 0.000 1.163 322 A CA 1.738 53.735 52.037 -0.067 0.000 0.646 322 A CB -0.591 18.369 19.000 -0.066 0.000 0.806 322 A HN 0.354 nan 8.150 nan 0.000 0.448 323 T N -0.968 113.486 114.554 -0.166 0.000 2.896 323 T HA -0.130 4.219 4.350 -0.002 0.000 0.263 323 T C 1.884 176.343 174.700 -0.401 0.000 1.050 323 T CA 1.390 63.275 62.100 -0.358 0.000 1.140 323 T CB -0.579 68.032 68.868 -0.428 0.000 0.877 323 T HN 0.583 nan 8.240 nan 0.000 0.457 324 C N 1.475 120.683 119.300 -0.154 0.000 2.413 324 C HA -0.049 4.410 4.460 -0.002 0.000 0.277 324 C C 2.712 177.822 174.990 0.200 0.000 1.265 324 C CA 0.603 59.656 59.018 0.059 0.000 1.752 324 C CB -0.752 27.082 27.740 0.156 0.000 1.998 324 C HN 0.559 nan 8.230 nan 0.000 0.489 325 K N 0.275 120.690 120.400 0.026 0.000 2.062 325 K HA -0.122 4.197 4.320 -0.002 0.000 0.205 325 K C 1.999 178.563 176.600 -0.061 0.000 1.051 325 K CA 1.013 57.131 56.287 -0.282 0.000 0.941 325 K CB -0.311 31.756 32.500 -0.721 0.000 0.719 325 K HN 0.317 nan 8.250 nan 0.000 0.440 326 L N 0.728 121.930 121.223 -0.036 0.000 2.012 326 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 326 L C 2.017 179.071 176.870 0.306 0.000 1.073 326 L CA 1.778 56.678 54.840 0.101 0.000 0.748 326 L CB -0.710 41.407 42.059 0.097 0.000 0.891 326 L HN 0.219 nan 8.230 nan 0.000 0.431 327 Y N -1.525 118.841 120.300 0.111 0.000 2.200 327 Y HA -0.203 4.346 4.550 -0.001 0.000 0.290 327 Y C 2.493 178.473 175.900 0.133 0.000 1.137 327 Y CA 1.042 59.211 58.100 0.114 0.000 1.163 327 Y CB -1.231 37.306 38.460 0.129 0.000 0.988 327 Y HN 0.246 nan 8.280 nan 0.000 0.518 328 F N -0.700 119.393 119.950 0.238 0.000 2.259 328 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 328 F C 2.459 178.332 175.800 0.123 0.000 1.088 328 F CA 0.820 58.930 58.000 0.183 0.000 1.358 328 F CB -0.754 38.412 39.000 0.278 0.000 1.040 328 F HN 0.057 nan 8.300 nan 0.000 0.505 329 Y N 1.303 121.601 120.300 -0.003 0.000 2.165 329 Y HA -0.274 4.275 4.550 -0.002 0.000 0.286 329 Y C 2.353 178.072 175.900 -0.302 0.000 1.155 329 Y CA 2.216 60.212 58.100 -0.173 0.000 1.164 329 Y CB -0.754 37.588 38.460 -0.198 0.000 0.978 329 Y HN 0.216 nan 8.280 nan 0.000 0.513 330 Q N -0.617 118.969 119.800 -0.356 0.000 2.079 330 Q HA -0.194 4.145 4.340 -0.002 0.000 0.200 330 Q C 2.361 178.163 176.000 -0.329 0.000 0.974 330 Q CA 1.877 57.416 55.803 -0.441 0.000 0.840 330 Q CB -0.240 28.370 28.738 -0.213 0.000 0.898 330 Q HN 0.538 nan 8.270 nan 0.000 0.430 331 M N 0.372 119.805 119.600 -0.278 0.000 2.108 331 M HA -0.212 4.267 4.480 -0.002 0.000 0.261 331 M C 2.143 178.199 176.300 -0.406 0.000 1.066 331 M CA 1.489 56.604 55.300 -0.307 0.000 1.107 331 M CB -0.326 32.098 32.600 -0.293 0.000 1.356 331 M HN 0.227 nan 8.290 nan 0.000 0.406 332 L N -0.119 120.786 121.223 -0.530 0.000 2.046 332 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 332 L C 2.350 179.013 176.870 -0.346 0.000 1.077 332 L CA 1.141 55.715 54.840 -0.443 0.000 0.747 332 L CB -0.592 41.232 42.059 -0.391 0.000 0.896 332 L HN 0.326 nan 8.230 nan 0.000 0.432 333 L N -0.539 120.436 121.223 -0.413 0.000 2.046 333 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 333 L C 2.880 179.547 176.870 -0.339 0.000 1.077 333 L CA 1.242 55.889 54.840 -0.322 0.000 0.747 333 L CB -0.834 41.018 42.059 -0.345 0.000 0.896 333 L HN 0.233 nan 8.230 nan 0.000 0.432 334 A N -0.232 122.372 122.820 -0.360 0.000 1.858 334 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 334 A C 2.336 179.768 177.584 -0.254 0.000 1.190 334 A CA 2.002 53.803 52.037 -0.394 0.000 0.617 334 A CB -0.924 17.952 19.000 -0.208 0.000 0.827 334 A HN 0.180 nan 8.150 nan 0.000 0.443 335 V N 0.244 119.999 119.914 -0.266 0.000 2.427 335 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 335 V C 2.716 178.548 176.094 -0.436 0.000 1.051 335 V CA 2.195 64.293 62.300 -0.337 0.000 1.048 335 V CB -0.822 30.790 31.823 -0.351 0.000 0.666 335 V HN 0.812 nan 8.190 nan 0.000 0.456 336 Q N -0.343 119.288 119.800 -0.281 0.000 2.061 336 Q HA -0.299 4.040 4.340 -0.002 0.000 0.204 336 Q C 2.257 178.199 176.000 -0.097 0.000 0.984 336 Q CA 2.459 58.163 55.803 -0.165 0.000 0.846 336 Q CB -0.435 28.246 28.738 -0.094 0.000 0.902 336 Q HN 0.733 nan 8.270 nan 0.000 0.421 337 Y N 0.841 120.999 120.300 -0.236 0.000 2.165 337 Y HA -0.239 4.310 4.550 -0.002 0.000 0.286 337 Y C 1.759 177.593 175.900 -0.111 0.000 1.155 337 Y CA 1.816 59.802 58.100 -0.189 0.000 1.164 337 Y CB -0.169 38.053 38.460 -0.397 0.000 0.978 337 Y HN 0.137 nan 8.280 nan 0.000 0.513 338 L N -0.877 120.301 121.223 -0.075 0.000 2.017 338 L HA -0.275 4.063 4.340 -0.002 0.000 0.208 338 L C 2.426 179.306 176.870 0.016 0.000 1.073 338 L CA 1.906 56.724 54.840 -0.036 0.000 0.745 338 L CB -0.841 41.271 42.059 0.088 0.000 0.894 338 L HN 0.373 nan 8.230 nan 0.000 0.432 339 H N -0.510 118.521 119.070 -0.065 0.000 2.357 339 H HA -0.148 4.407 4.556 -0.002 0.000 0.301 339 H C 2.186 177.449 175.328 -0.107 0.000 1.082 339 H CA 0.955 56.962 56.048 -0.068 0.000 1.342 339 H CB 0.163 29.896 29.762 -0.047 0.000 1.389 339 H HN 0.374 nan 8.280 nan 0.000 0.511 340 E N 0.658 120.850 120.200 -0.013 0.000 2.130 340 E HA -0.156 4.193 4.350 -0.002 0.000 0.196 340 E C 1.122 177.637 176.600 -0.141 0.000 0.998 340 E CA 0.808 57.155 56.400 -0.088 0.000 0.806 340 E CB 0.031 29.660 29.700 -0.119 0.000 0.738 340 E HN 0.442 nan 8.360 nan 0.000 0.459 341 N N -0.358 118.212 118.700 -0.217 0.000 2.295 341 N HA 0.032 4.771 4.740 -0.002 0.000 0.221 341 N C 0.247 175.688 175.510 -0.116 0.000 1.129 341 N CA 0.583 53.503 53.050 -0.216 0.000 0.836 341 N CB 1.206 39.474 38.487 -0.366 0.000 1.040 341 N HN 0.197 nan 8.380 nan 0.000 0.494 342 G N 1.456 110.215 108.800 -0.068 0.000 2.221 342 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.265 342 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.265 342 G C -0.115 174.778 174.900 -0.013 0.000 1.041 342 G CA 0.090 45.164 45.100 -0.044 0.000 0.807 342 G HN 0.348 nan 8.290 nan 0.000 0.502 343 I N 0.014 120.605 120.570 0.036 0.000 2.466 343 I HA 0.502 4.671 4.170 -0.002 0.000 0.289 343 I C 0.205 176.443 176.117 0.202 0.000 1.026 343 I CA -1.117 60.238 61.300 0.091 0.000 1.078 343 I CB 1.881 39.936 38.000 0.091 0.000 1.249 343 I HN -0.024 nan 8.210 nan 0.000 0.429 344 I N 5.146 125.813 120.570 0.162 0.000 2.339 344 I HA 0.211 4.380 4.170 -0.002 0.000 0.290 344 I C 1.203 177.444 176.117 0.207 0.000 0.994 344 I CA -0.534 60.889 61.300 0.204 0.000 1.191 344 I CB 1.318 39.370 38.000 0.087 0.000 1.343 344 I HN 0.705 nan 8.210 nan 0.000 0.458 345 H N 7.291 126.450 119.070 0.148 0.000 2.276 345 H HA -0.038 4.517 4.556 -0.001 0.000 0.301 345 H C 1.070 176.415 175.328 0.027 0.000 1.073 345 H CA 2.096 58.166 56.048 0.037 0.000 1.311 345 H CB 0.424 30.136 29.762 -0.083 0.000 1.379 345 H HN 0.636 nan 8.280 nan 0.000 0.494 346 R N -0.895 119.756 120.500 0.252 0.000 3.785 346 R HA -0.177 4.162 4.340 -0.002 0.000 0.476 346 R C -0.398 175.990 176.300 0.147 0.000 0.905 346 R CA 1.208 57.397 56.100 0.148 0.000 1.412 346 R CB -1.512 28.830 30.300 0.070 0.000 2.077 346 R HN 0.341 nan 8.270 nan 0.000 0.504 347 D N 0.434 121.053 120.400 0.365 0.000 2.908 347 D HA 0.252 4.891 4.640 -0.002 0.000 0.361 347 D C -0.593 175.822 176.300 0.192 0.000 1.416 347 D CA -0.194 53.942 54.000 0.226 0.000 0.796 347 D CB 0.383 41.278 40.800 0.159 0.000 1.185 347 D HN 0.098 nan 8.370 nan 0.000 0.451 348 L N 1.361 122.607 121.223 0.040 0.000 2.410 348 L HA 0.306 4.645 4.340 -0.002 0.000 0.273 348 L C 0.409 177.274 176.870 -0.009 0.000 1.144 348 L CA 0.498 55.252 54.840 -0.142 0.000 0.863 348 L CB 0.394 42.363 42.059 -0.150 0.000 1.140 348 L HN -0.079 nan 8.230 nan 0.000 0.463 349 K N 3.311 123.705 120.400 -0.011 0.000 2.575 349 K HA 0.315 4.634 4.320 -0.002 0.000 0.279 349 K C -2.199 174.438 176.600 0.063 0.000 0.969 349 K CA -1.606 54.711 56.287 0.050 0.000 0.868 349 K CB 1.578 34.109 32.500 0.051 0.000 1.457 349 K HN -0.028 nan 8.250 nan 0.000 0.426 350 P HA -0.198 nan 4.420 nan 0.000 0.218 350 P C 0.234 177.632 177.300 0.163 0.000 1.146 350 P CA 1.430 64.632 63.100 0.170 0.000 0.820 350 P CB 0.283 32.148 31.700 0.275 0.000 0.778 351 E N -1.242 119.024 120.200 0.110 0.000 2.208 351 E HA -0.075 4.273 4.350 -0.002 0.000 0.193 351 E C 1.148 177.763 176.600 0.025 0.000 0.988 351 E CA 0.749 57.171 56.400 0.037 0.000 0.828 351 E CB -0.587 29.061 29.700 -0.087 0.000 0.763 351 E HN 0.265 nan 8.360 nan 0.000 0.478 352 N N -0.073 118.635 118.700 0.013 0.000 2.270 352 N HA 0.052 4.791 4.740 -0.002 0.000 0.198 352 N C -0.897 174.594 175.510 -0.032 0.000 1.117 352 N CA 0.135 53.181 53.050 -0.007 0.000 0.845 352 N CB 1.032 39.509 38.487 -0.017 0.000 0.980 352 N HN -0.063 nan 8.380 nan 0.000 0.486 353 V N 2.129 122.036 119.914 -0.012 0.000 2.370 353 V HA 0.420 4.539 4.120 -0.002 0.000 0.283 353 V C -0.005 176.078 176.094 -0.018 0.000 1.023 353 V CA -0.671 61.613 62.300 -0.027 0.000 0.857 353 V CB 1.756 33.566 31.823 -0.022 0.000 0.985 353 V HN -0.013 nan 8.190 nan 0.000 0.443 354 L N 5.418 126.622 121.223 -0.032 0.000 2.346 354 L HA 0.616 4.955 4.340 -0.002 0.000 0.274 354 L C -1.013 175.815 176.870 -0.070 0.000 1.007 354 L CA -0.896 53.927 54.840 -0.027 0.000 0.818 354 L CB 1.868 43.928 42.059 0.001 0.000 1.284 354 L HN 0.333 nan 8.230 nan 0.000 0.424 355 L N 1.186 122.367 121.223 -0.069 0.000 2.307 355 L HA 0.283 4.622 4.340 -0.002 0.000 0.282 355 L C 1.249 178.098 176.870 -0.034 0.000 1.051 355 L CA 0.224 55.007 54.840 -0.095 0.000 0.804 355 L CB 1.624 43.632 42.059 -0.084 0.000 1.197 355 L HN 0.759 nan 8.230 nan 0.000 0.431 356 S N -0.230 115.456 115.700 -0.024 0.000 2.461 356 S HA 0.066 4.535 4.470 -0.002 0.000 0.228 356 S C 0.707 175.316 174.600 0.015 0.000 1.005 356 S CA 0.439 58.640 58.200 0.002 0.000 0.942 356 S CB -0.139 63.067 63.200 0.010 0.000 0.776 356 S HN 0.732 nan 8.310 nan 0.000 0.514 357 S N -0.439 115.274 115.700 0.022 0.000 2.705 357 S HA 0.422 4.891 4.470 -0.002 0.000 0.280 357 S C -0.059 174.566 174.600 0.042 0.000 1.174 357 S CA -0.897 57.323 58.200 0.033 0.000 0.823 357 S CB 1.007 64.231 63.200 0.038 0.000 1.162 357 S HN 0.106 nan 8.310 nan 0.000 0.487 358 Q N 0.072 119.898 119.800 0.043 0.000 2.425 358 Q HA 0.147 4.486 4.340 -0.002 0.000 0.204 358 Q C -0.205 175.830 176.000 0.058 0.000 0.933 358 Q CA 0.321 56.153 55.803 0.048 0.000 0.939 358 Q CB 0.039 28.801 28.738 0.040 0.000 1.044 358 Q HN 0.586 nan 8.270 nan 0.000 0.513 359 E N 1.402 121.638 120.200 0.061 0.000 2.418 359 E HA -0.108 4.241 4.350 -0.002 0.000 0.261 359 E C 0.846 177.508 176.600 0.105 0.000 1.070 359 E CA 0.343 56.785 56.400 0.069 0.000 0.931 359 E CB 0.562 30.301 29.700 0.065 0.000 0.954 359 E HN 0.394 nan 8.360 nan 0.000 0.439 360 E N 0.862 121.123 120.200 0.101 0.000 2.371 360 E HA -0.065 4.283 4.350 -0.002 0.000 0.194 360 E C -0.504 176.209 176.600 0.187 0.000 1.012 360 E CA 0.318 56.804 56.400 0.143 0.000 0.860 360 E CB 0.269 30.004 29.700 0.058 0.000 0.811 360 E HN 0.169 nan 8.360 nan 0.000 0.502 361 D N 2.032 122.514 120.400 0.137 0.000 2.428 361 D HA 0.213 4.852 4.640 -0.002 0.000 0.221 361 D C -0.353 176.051 176.300 0.174 0.000 1.123 361 D CA -0.164 53.931 54.000 0.159 0.000 0.869 361 D CB 0.982 41.836 40.800 0.091 0.000 1.032 361 D HN 0.314 nan 8.370 nan 0.000 0.506 362 C N 0.627 120.073 119.300 0.243 0.000 3.336 362 C HA 0.600 5.059 4.460 -0.002 0.000 0.339 362 C C -0.631 174.443 174.990 0.140 0.000 1.468 362 C CA -1.135 57.972 59.018 0.148 0.000 1.287 362 C CB 0.453 28.247 27.740 0.091 0.000 1.682 362 C HN 0.418 nan 8.230 nan 0.000 0.451 363 L N 1.980 123.254 121.223 0.086 0.000 2.371 363 L HA 0.571 4.910 4.340 -0.002 0.000 0.272 363 L C 0.055 176.918 176.870 -0.010 0.000 1.124 363 L CA -0.203 54.692 54.840 0.093 0.000 0.816 363 L CB 1.169 43.276 42.059 0.079 0.000 1.129 363 L HN 0.779 nan 8.230 nan 0.000 0.448 364 I N 0.359 120.910 120.570 -0.032 0.000 2.648 364 I HA 0.557 4.726 4.170 -0.002 0.000 0.304 364 I C -0.760 175.340 176.117 -0.027 0.000 1.009 364 I CA -0.507 60.730 61.300 -0.105 0.000 1.114 364 I CB 1.640 39.503 38.000 -0.228 0.000 1.293 364 I HN 0.413 nan 8.210 nan 0.000 0.449 365 K N 5.048 125.433 120.400 -0.024 0.000 2.427 365 K HA 0.569 4.888 4.320 -0.002 0.000 0.252 365 K C -1.278 175.330 176.600 0.015 0.000 0.931 365 K CA -0.892 55.406 56.287 0.018 0.000 0.793 365 K CB 2.151 34.675 32.500 0.041 0.000 1.211 365 K HN 0.439 nan 8.250 nan 0.000 0.426 366 I N 1.650 122.243 120.570 0.038 0.000 2.519 366 I HA 0.216 4.385 4.170 -0.002 0.000 0.287 366 I C 0.786 176.979 176.117 0.126 0.000 1.047 366 I CA 0.291 61.602 61.300 0.018 0.000 1.381 366 I CB 1.164 39.162 38.000 -0.003 0.000 1.417 366 I HN 0.638 nan 8.210 nan 0.000 0.540 367 T N 3.245 117.828 114.554 0.049 0.000 2.838 367 T HA 0.344 4.693 4.350 -0.002 0.000 0.292 367 T C -1.213 173.504 174.700 0.029 0.000 1.113 367 T CA -0.309 61.867 62.100 0.126 0.000 1.008 367 T CB 0.997 69.923 68.868 0.096 0.000 1.259 367 T HN 0.718 nan 8.240 nan 0.000 0.520 368 D N 0.743 121.192 120.400 0.081 0.000 3.916 368 D HA -0.137 4.502 4.640 -0.002 0.000 0.250 368 D C -0.522 175.620 176.300 -0.264 0.000 1.058 368 D CA 0.395 54.393 54.000 -0.003 0.000 1.130 368 D CB -1.216 39.597 40.800 0.023 0.000 0.913 368 D HN 0.445 nan 8.370 nan 0.000 0.418 369 F N 0.185 120.062 119.950 -0.121 0.000 2.639 369 F HA 0.333 4.859 4.527 -0.002 0.000 0.300 369 F C 2.255 177.921 175.800 -0.223 0.000 1.109 369 F CA 0.231 58.091 58.000 -0.233 0.000 1.335 369 F CB 0.577 39.497 39.000 -0.134 0.000 1.014 369 F HN 0.351 nan 8.300 nan 0.000 0.537 370 G N -0.452 108.269 108.800 -0.131 0.000 2.442 370 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.219 370 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.219 370 G C 1.397 176.110 174.900 -0.310 0.000 1.141 370 G CA 0.753 45.704 45.100 -0.247 0.000 0.763 370 G HN 0.391 nan 8.290 nan 0.000 0.554 371 H N 0.284 119.276 119.070 -0.130 0.000 2.539 371 H HA 0.259 4.814 4.556 -0.002 0.000 0.269 371 H C 0.905 176.171 175.328 -0.103 0.000 0.980 371 H CA 0.025 56.010 56.048 -0.105 0.000 1.152 371 H CB 0.196 29.902 29.762 -0.094 0.000 1.407 371 H HN 0.202 nan 8.280 nan 0.000 0.564 372 S N 0.878 116.558 115.700 -0.033 0.000 2.580 372 S HA 0.132 4.601 4.470 -0.002 0.000 0.266 372 S C 0.613 175.231 174.600 0.030 0.000 1.354 372 S CA -0.172 58.032 58.200 0.006 0.000 1.008 372 S CB 1.856 65.118 63.200 0.103 0.000 0.898 372 S HN 0.216 nan 8.310 nan 0.000 0.555 373 K N 1.456 121.882 120.400 0.044 0.000 2.371 373 K HA 0.611 4.930 4.320 -0.002 0.000 0.251 373 K C -1.276 175.338 176.600 0.024 0.000 0.934 373 K CA -0.671 55.631 56.287 0.025 0.000 0.798 373 K CB 0.902 33.416 32.500 0.022 0.000 1.204 373 K HN 0.596 nan 8.250 nan 0.000 0.427 374 I N 4.890 125.462 120.570 0.003 0.000 2.354 374 I HA 0.357 4.526 4.170 -0.002 0.000 0.292 374 I C 0.431 176.538 176.117 -0.016 0.000 0.989 374 I CA -0.795 60.500 61.300 -0.008 0.000 1.188 374 I CB 1.482 39.469 38.000 -0.021 0.000 1.342 374 I HN 0.534 nan 8.210 nan 0.000 0.457 378 T N -1.254 113.294 114.554 -0.010 0.000 2.760 378 T HA -0.241 4.108 4.350 -0.002 0.000 0.269 378 T C 2.245 176.942 174.700 -0.005 0.000 1.047 378 T CA 2.070 64.165 62.100 -0.009 0.000 1.139 378 T CB -0.520 68.341 68.868 -0.011 0.000 0.855 378 T HN 0.389 nan 8.240 nan 0.000 0.471 379 S N 2.045 117.742 115.700 -0.004 0.000 2.335 379 S HA 0.032 4.501 4.470 -0.002 0.000 0.216 379 S C 1.866 176.467 174.600 0.001 0.000 1.032 379 S CA 0.985 59.184 58.200 -0.002 0.000 1.000 379 S CB -0.811 62.388 63.200 -0.002 0.000 0.928 379 S HN 0.365 nan 8.310 nan 0.000 0.434 380 L N 1.930 123.155 121.223 0.002 0.000 2.051 380 L HA -0.147 4.192 4.340 -0.002 0.000 0.214 380 L C 2.264 179.138 176.870 0.005 0.000 1.076 380 L CA 1.791 56.634 54.840 0.005 0.000 0.758 380 L CB -0.655 41.408 42.059 0.007 0.000 0.890 380 L HN 0.320 nan 8.230 nan 0.000 0.433 381 M N -1.091 118.511 119.600 0.003 0.000 2.080 381 M HA -0.273 4.206 4.480 -0.002 0.000 0.260 381 M C 2.617 178.919 176.300 0.003 0.000 1.068 381 M CA 2.432 57.734 55.300 0.002 0.000 1.109 381 M CB -0.678 31.921 32.600 -0.002 0.000 1.342 381 M HN 0.403 nan 8.290 nan 0.000 0.405 382 R N 0.325 120.826 120.500 0.002 0.000 2.096 382 R HA -0.097 4.242 4.340 -0.002 0.000 0.235 382 R C 1.926 178.230 176.300 0.007 0.000 1.127 382 R CA 2.277 58.379 56.100 0.003 0.000 0.968 382 R CB -2.267 28.035 30.300 0.002 0.000 0.861 382 R HN 0.509 nan 8.270 nan 0.000 0.440 383 T N 1.480 116.040 114.554 0.009 0.000 2.746 383 T HA -0.018 4.331 4.350 -0.002 0.000 0.267 383 T C 2.014 176.723 174.700 0.014 0.000 1.039 383 T CA 1.352 63.460 62.100 0.014 0.000 1.142 383 T CB -0.229 68.647 68.868 0.014 0.000 0.866 383 T HN 0.337 nan 8.240 nan 0.000 0.444 384 L N 0.557 121.787 121.223 0.011 0.000 2.275 384 L HA 0.004 4.343 4.340 -0.002 0.000 0.215 384 L C 0.925 177.801 176.870 0.010 0.000 1.119 384 L CA 0.091 54.937 54.840 0.010 0.000 0.790 384 L CB -0.563 41.501 42.059 0.008 0.000 0.919 384 L HN 0.300 nan 8.230 nan 0.000 0.443 385 C N 1.218 120.524 119.300 0.009 0.000 2.576 385 C HA 0.547 5.006 4.460 -0.002 0.000 0.401 385 C C 1.069 176.068 174.990 0.014 0.000 1.314 385 C CA -0.069 58.955 59.018 0.009 0.000 1.855 385 C CB -0.875 26.869 27.740 0.007 0.000 2.537 385 C HN 0.675 nan 8.230 nan 0.000 0.578 386 G N 3.241 112.050 108.800 0.014 0.000 2.662 386 G HA2 0.004 3.963 3.960 -0.002 0.000 0.686 386 G HA3 0.004 3.963 3.960 -0.002 0.000 0.686 386 G C -0.417 174.496 174.900 0.022 0.000 1.271 386 G CA -0.270 44.842 45.100 0.021 0.000 0.816 386 G HN 0.884 nan 8.290 nan 0.000 0.608 387 T N 0.847 115.417 114.554 0.027 0.000 2.884 387 T HA 0.588 4.937 4.350 -0.002 0.000 0.298 387 T C -0.942 173.773 174.700 0.025 0.000 0.998 387 T CA -0.596 61.514 62.100 0.016 0.000 1.124 387 T CB 0.925 69.797 68.868 0.006 0.000 0.931 387 T HN 0.435 nan 8.240 nan 0.000 0.531 388 P HA 0.229 nan 4.420 nan 0.000 0.249 388 P C 1.122 178.399 177.300 -0.038 0.000 1.544 388 P CA -0.149 62.954 63.100 0.005 0.000 0.932 388 P CB -0.079 31.619 31.700 -0.004 0.000 1.524 389 T N -0.818 113.681 114.554 -0.091 0.000 2.685 389 T HA -0.213 4.136 4.350 -0.002 0.000 0.268 389 T C 0.753 175.214 174.700 -0.398 0.000 1.034 389 T CA 1.805 63.728 62.100 -0.295 0.000 1.149 389 T CB -0.679 67.911 68.868 -0.463 0.000 0.860 389 T HN 0.277 nan 8.240 nan 0.000 0.449 390 Y N -0.387 119.911 120.300 -0.003 0.000 2.507 390 Y HA 0.466 5.015 4.550 -0.002 0.000 0.254 390 Y C 0.266 176.164 175.900 -0.003 0.000 1.171 390 Y CA -1.021 57.077 58.100 -0.003 0.000 1.238 390 Y CB 0.211 38.669 38.460 -0.003 0.000 1.148 390 Y HN 0.093 nan 8.280 nan 0.000 0.525 391 L N 1.655 122.934 121.223 0.094 0.000 2.360 391 L HA 0.538 4.877 4.340 -0.002 0.000 0.276 391 L C 0.500 177.391 176.870 0.035 0.000 1.121 391 L CA -0.812 54.065 54.840 0.062 0.000 0.845 391 L CB -0.009 42.074 42.059 0.040 0.000 1.143 391 L HN 0.154 nan 8.230 nan 0.000 0.452 392 A N 7.193 130.034 122.820 0.035 0.000 2.462 392 A HA 0.398 4.717 4.320 -0.002 0.000 0.243 392 A C -1.511 176.079 177.584 0.011 0.000 1.076 392 A CA -0.794 51.256 52.037 0.022 0.000 0.773 392 A CB -0.401 18.611 19.000 0.020 0.000 1.010 392 A HN 0.801 nan 8.150 nan 0.000 0.493 393 P HA -0.242 nan 4.420 nan 0.000 0.216 393 P C 1.309 178.608 177.300 -0.001 0.000 1.154 393 P CA 1.794 64.894 63.100 -0.001 0.000 0.865 393 P CB 0.057 31.755 31.700 -0.003 0.000 0.789 394 E N -0.203 119.996 120.200 -0.001 0.000 2.265 394 E HA -0.095 4.254 4.350 -0.002 0.000 0.196 394 E C 1.809 178.408 176.600 -0.002 0.000 0.996 394 E CA 1.146 57.544 56.400 -0.003 0.000 0.832 394 E CB -1.329 28.369 29.700 -0.004 0.000 0.756 394 E HN 0.121 nan 8.360 nan 0.000 0.491 395 V N 1.809 121.725 119.914 0.002 0.000 2.323 395 V HA -0.213 3.906 4.120 -0.002 0.000 0.244 395 V C 2.690 178.786 176.094 0.003 0.000 1.041 395 V CA 1.400 63.702 62.300 0.004 0.000 1.025 395 V CB -0.589 31.239 31.823 0.009 0.000 0.656 395 V HN 0.154 nan 8.190 nan 0.000 0.451 396 L N -0.206 121.018 121.223 0.003 0.000 2.079 396 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 396 L C 2.472 179.341 176.870 -0.002 0.000 1.081 396 L CA 1.100 55.940 54.840 0.001 0.000 0.752 396 L CB -0.688 41.371 42.059 -0.001 0.000 0.896 396 L HN 0.195 nan 8.230 nan 0.000 0.433 397 V N -0.252 119.660 119.914 -0.005 0.000 2.407 397 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 397 V C 2.632 178.721 176.094 -0.009 0.000 1.055 397 V CA 1.957 64.252 62.300 -0.008 0.000 1.049 397 V CB -0.620 31.197 31.823 -0.011 0.000 0.662 397 V HN 0.664 nan 8.190 nan 0.000 0.455 398 S N -0.406 115.291 115.700 -0.005 0.000 2.507 398 S HA -0.103 4.366 4.470 -0.002 0.000 0.235 398 S C 1.824 176.427 174.600 0.004 0.000 0.988 398 S CA 1.218 59.416 58.200 -0.003 0.000 0.944 398 S CB -0.316 62.884 63.200 -0.001 0.000 0.762 398 S HN 0.338 nan 8.310 nan 0.000 0.526 399 V N 2.187 122.105 119.914 0.005 0.000 2.490 399 V HA -0.062 4.057 4.120 -0.002 0.000 0.250 399 V C 2.905 179.008 176.094 0.015 0.000 1.061 399 V CA 1.647 63.955 62.300 0.013 0.000 1.064 399 V CB -1.723 30.106 31.823 0.010 0.000 0.670 399 V HN 0.656 nan 8.190 nan 0.000 0.461 400 G N 0.551 109.350 108.800 -0.001 0.000 2.476 400 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.218 400 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.218 400 G C 1.678 176.562 174.900 -0.026 0.000 1.164 400 G CA 1.921 47.011 45.100 -0.017 0.000 0.768 400 G HN 0.604 nan 8.290 nan 0.000 0.560 401 T N -1.900 112.641 114.554 -0.021 0.000 3.040 401 T HA 0.588 4.937 4.350 -0.002 0.000 0.250 401 T C 1.273 176.032 174.700 0.098 0.000 1.058 401 T CA 0.667 62.751 62.100 -0.026 0.000 0.988 401 T CB 0.031 68.873 68.868 -0.044 0.000 0.993 401 T HN 0.550 nan 8.240 nan 0.000 0.519 402 A N 0.837 123.706 122.820 0.082 0.000 2.598 402 A HA 0.438 4.757 4.320 -0.002 0.000 0.239 402 A C 1.695 179.374 177.584 0.158 0.000 1.032 402 A CA 0.585 52.676 52.037 0.091 0.000 0.760 402 A CB -1.246 17.786 19.000 0.054 0.000 0.946 402 A HN 1.695 nan 8.150 nan 0.000 0.512 403 G N 0.774 109.633 108.800 0.098 0.000 2.141 403 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.231 403 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.231 403 G C 0.110 174.958 174.900 -0.086 0.000 0.984 403 G CA 0.697 45.802 45.100 0.008 0.000 0.660 403 G HN 0.935 nan 8.290 nan 0.000 0.525 404 Y N 0.922 121.200 120.300 -0.035 0.000 2.681 404 Y HA 0.270 4.819 4.550 -0.002 0.000 0.267 404 Y C 1.914 177.788 175.900 -0.044 0.000 1.166 404 Y CA -0.182 57.896 58.100 -0.036 0.000 1.209 404 Y CB 0.167 38.619 38.460 -0.014 0.000 1.161 404 Y HN 0.209 nan 8.280 nan 0.000 0.534 405 N N 0.884 119.597 118.700 0.021 0.000 2.166 405 N HA -0.192 4.547 4.740 -0.002 0.000 0.186 405 N C 2.026 177.515 175.510 -0.036 0.000 1.019 405 N CA 1.317 54.366 53.050 -0.001 0.000 0.856 405 N CB -0.194 38.282 38.487 -0.017 0.000 0.993 405 N HN 0.551 nan 8.380 nan 0.000 0.426 406 R N 1.059 121.466 120.500 -0.155 0.000 2.159 406 R HA 0.017 4.356 4.340 -0.002 0.000 0.237 406 R C 1.883 178.128 176.300 -0.091 0.000 1.131 406 R CA 1.381 57.281 56.100 -0.334 0.000 0.982 406 R CB -0.501 29.281 30.300 -0.864 0.000 0.868 406 R HN 0.059 nan 8.270 nan 0.000 0.453 407 A N 1.982 124.816 122.820 0.024 0.000 2.125 407 A HA -0.083 4.236 4.320 -0.002 0.000 0.219 407 A C 2.400 180.104 177.584 0.200 0.000 1.156 407 A CA 1.411 53.542 52.037 0.157 0.000 0.671 407 A CB -0.516 18.616 19.000 0.220 0.000 0.794 407 A HN 0.376 nan 8.150 nan 0.000 0.459 408 V N -2.181 117.821 119.914 0.146 0.000 2.515 408 V HA -0.184 3.935 4.120 -0.002 0.000 0.250 408 V C 1.661 177.895 176.094 0.234 0.000 1.058 408 V CA 2.332 64.729 62.300 0.163 0.000 1.064 408 V CB -0.747 31.120 31.823 0.075 0.000 0.675 408 V HN 0.372 nan 8.190 nan 0.000 0.461 409 D N 0.266 120.806 120.400 0.233 0.000 2.144 409 D HA -0.115 4.524 4.640 -0.002 0.000 0.199 409 D C 2.149 178.590 176.300 0.234 0.000 0.984 409 D CA 1.898 56.043 54.000 0.241 0.000 0.834 409 D CB -0.434 40.557 40.800 0.318 0.000 0.955 409 D HN 0.602 nan 8.370 nan 0.000 0.465 410 C N 0.483 119.949 119.300 0.277 0.000 2.450 410 C HA -0.073 4.386 4.460 -0.002 0.000 0.279 410 C C 2.471 177.620 174.990 0.265 0.000 1.335 410 C CA -0.433 58.741 59.018 0.260 0.000 1.749 410 C CB -0.979 26.928 27.740 0.278 0.000 1.963 410 C HN 0.508 nan 8.230 nan 0.000 0.501 411 W N 1.906 123.283 121.300 0.128 0.000 2.333 411 W HA -0.176 4.483 4.660 -0.002 0.000 0.316 411 W C 2.243 178.826 176.519 0.106 0.000 1.215 411 W CA 1.978 59.385 57.345 0.103 0.000 1.278 411 W CB -0.743 28.756 29.460 0.065 0.000 1.154 411 W HN 0.286 nan 8.180 nan 0.000 0.486 412 S N 1.477 117.367 115.700 0.318 0.000 2.383 412 S HA -0.210 4.259 4.470 -0.002 0.000 0.229 412 S C 1.965 176.631 174.600 0.110 0.000 1.030 412 S CA 1.688 60.008 58.200 0.201 0.000 1.002 412 S CB -0.743 62.570 63.200 0.187 0.000 0.829 412 S HN 0.269 nan 8.310 nan 0.000 0.467 413 L N 0.942 122.251 121.223 0.143 0.000 2.046 413 L HA -0.099 4.239 4.340 -0.002 0.000 0.208 413 L C 2.801 179.804 176.870 0.221 0.000 1.077 413 L CA 1.241 56.225 54.840 0.240 0.000 0.747 413 L CB -1.232 40.981 42.059 0.258 0.000 0.896 413 L HN 0.432 nan 8.230 nan 0.000 0.432 414 G N -0.317 108.509 108.800 0.042 0.000 2.446 414 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.217 414 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.217 414 G C 1.576 176.366 174.900 -0.182 0.000 1.168 414 G CA 1.070 46.083 45.100 -0.144 0.000 0.771 414 G HN 0.211 nan 8.290 nan 0.000 0.551 415 V N 1.146 120.935 119.914 -0.209 0.000 2.407 415 V HA -0.127 3.992 4.120 -0.002 0.000 0.248 415 V C 2.785 178.888 176.094 0.015 0.000 1.055 415 V CA 1.435 63.665 62.300 -0.118 0.000 1.049 415 V CB -0.349 31.447 31.823 -0.045 0.000 0.662 415 V HN 0.404 nan 8.190 nan 0.000 0.455 416 I N -0.536 120.069 120.570 0.058 0.000 2.226 416 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 416 I C 2.398 178.552 176.117 0.062 0.000 1.100 416 I CA 1.336 62.697 61.300 0.102 0.000 1.374 416 I CB -0.346 37.751 38.000 0.162 0.000 1.057 416 I HN 0.321 nan 8.210 nan 0.000 0.413 417 L N 0.561 121.768 121.223 -0.027 0.000 2.056 417 L HA -0.205 4.134 4.340 -0.002 0.000 0.207 417 L C 2.325 179.094 176.870 -0.168 0.000 1.078 417 L CA 1.688 56.373 54.840 -0.259 0.000 0.749 417 L CB -0.841 40.771 42.059 -0.746 0.000 0.901 417 L HN 0.131 nan 8.230 nan 0.000 0.433 418 F N 0.045 119.856 119.950 -0.233 0.000 2.065 418 F HA -0.314 4.212 4.527 -0.003 0.000 0.298 418 F C 2.276 177.943 175.800 -0.221 0.000 1.112 418 F CA 2.257 60.167 58.000 -0.151 0.000 1.212 418 F CB -0.194 38.669 39.000 -0.227 0.000 0.975 418 F HN 0.072 nan 8.300 nan 0.000 0.476 419 I N -0.681 119.982 120.570 0.156 0.000 2.163 419 I HA -0.402 3.767 4.170 -0.002 0.000 0.243 419 I C 2.565 178.619 176.117 -0.106 0.000 1.085 419 I CA 1.409 62.727 61.300 0.030 0.000 1.347 419 I CB -0.722 37.313 38.000 0.059 0.000 1.044 419 I HN 0.319 nan 8.210 nan 0.000 0.408 420 C N 0.488 119.738 119.300 -0.084 0.000 2.413 420 C HA -0.148 4.311 4.460 -0.002 0.000 0.276 420 C C 2.693 177.557 174.990 -0.210 0.000 1.248 420 C CA 0.700 59.661 59.018 -0.095 0.000 1.742 420 C CB -0.978 26.754 27.740 -0.012 0.000 2.017 420 C HN 0.455 nan 8.230 nan 0.000 0.481 421 L N 0.951 121.972 121.223 -0.335 0.000 2.217 421 L HA -0.055 4.284 4.340 -0.002 0.000 0.211 421 L C 2.474 178.897 176.870 -0.745 0.000 1.107 421 L CA 1.838 56.375 54.840 -0.505 0.000 0.783 421 L CB -0.377 41.327 42.059 -0.591 0.000 0.919 421 L HN 0.522 nan 8.230 nan 0.000 0.442 422 S N -2.121 113.096 115.700 -0.805 0.000 2.549 422 S HA 0.224 4.693 4.470 -0.002 0.000 0.225 422 S C 1.523 175.928 174.600 -0.325 0.000 1.039 422 S CA 0.442 58.115 58.200 -0.878 0.000 0.942 422 S CB 1.084 63.458 63.200 -1.377 0.000 0.881 422 S HN 0.419 nan 8.310 nan 0.000 0.503 423 G N 0.931 109.590 108.800 -0.235 0.000 2.212 423 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.266 423 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.266 423 G C -0.042 174.884 174.900 0.043 0.000 0.978 423 G CA 0.758 45.805 45.100 -0.087 0.000 0.632 423 G HN 1.258 nan 8.290 nan 0.000 0.537 424 Y N -0.736 119.530 120.300 -0.057 0.000 2.576 424 Y HA 0.832 5.380 4.550 -0.003 0.000 0.346 424 Y C -2.841 173.197 175.900 0.230 0.000 1.018 424 Y CA -2.873 55.256 58.100 0.048 0.000 1.050 424 Y CB 1.515 39.993 38.460 0.031 0.000 1.280 424 Y HN 0.064 nan 8.280 nan 0.000 0.474 425 P HA 0.252 nan 4.420 nan 0.000 0.278 425 P C -2.489 174.678 177.300 -0.221 0.000 1.238 425 P CA -1.927 61.172 63.100 -0.002 0.000 0.794 425 P CB 1.686 33.434 31.700 0.081 0.000 0.955 426 P HA 0.062 nan 4.420 nan 0.000 0.222 426 P C -0.388 176.312 177.300 -0.999 0.000 1.153 426 P CA 1.206 63.407 63.100 -1.500 0.000 0.798 426 P CB 0.052 30.455 31.700 -2.161 0.000 0.796 427 F N -0.165 119.732 119.950 -0.088 0.000 2.539 427 F HA 0.448 4.973 4.527 -0.002 0.000 0.328 427 F C 0.420 176.264 175.800 0.074 0.000 1.148 427 F CA -0.564 57.459 58.000 0.040 0.000 0.940 427 F CB 1.549 40.591 39.000 0.070 0.000 1.194 427 F HN -0.232 nan 8.300 nan 0.000 0.438 428 S N 0.593 116.439 115.700 0.243 0.000 2.705 428 S HA 0.501 4.970 4.470 -0.002 0.000 0.280 428 S C -0.157 174.554 174.600 0.186 0.000 1.174 428 S CA -1.000 57.323 58.200 0.205 0.000 0.823 428 S CB 2.227 65.543 63.200 0.194 0.000 1.162 428 S HN 0.595 nan 8.310 nan 0.000 0.487 429 E N -0.162 120.137 120.200 0.165 0.000 2.476 429 E HA 0.059 4.408 4.350 -0.002 0.000 0.199 429 E C -0.041 176.638 176.600 0.131 0.000 1.021 429 E CA -0.171 56.305 56.400 0.128 0.000 0.907 429 E CB 0.089 29.847 29.700 0.097 0.000 0.974 429 E HN 0.646 nan 8.360 nan 0.000 0.489 430 H N 2.568 121.680 119.070 0.070 0.000 2.975 430 H HA 0.054 4.608 4.556 -0.002 0.000 0.303 430 H C -0.195 175.161 175.328 0.046 0.000 1.023 430 H CA 0.599 56.680 56.048 0.055 0.000 1.473 430 H CB 0.029 29.827 29.762 0.060 0.000 1.498 430 H HN 0.046 nan 8.280 nan 0.000 0.549 431 R N 2.614 122.871 120.500 -0.406 0.000 3.079 431 R HA -0.182 4.157 4.340 -0.002 0.000 0.254 431 R C -0.615 175.647 176.300 -0.064 0.000 0.900 431 R CA 1.045 56.977 56.100 -0.279 0.000 0.641 431 R CB -1.712 28.367 30.300 -0.368 0.000 1.307 431 R HN 0.839 nan 8.270 nan 0.000 0.477 432 T N -1.588 112.949 114.554 -0.029 0.000 2.927 432 T HA 0.250 4.599 4.350 -0.002 0.000 0.350 432 T C -0.430 174.279 174.700 0.015 0.000 1.746 432 T CA -0.651 61.458 62.100 0.015 0.000 1.081 432 T CB 1.684 70.587 68.868 0.058 0.000 1.551 432 T HN 0.350 nan 8.240 nan 0.000 0.489 433 Q N 0.977 120.789 119.800 0.019 0.000 2.245 433 Q HA 0.370 4.708 4.340 -0.002 0.000 0.236 433 Q C 0.517 176.531 176.000 0.025 0.000 0.842 433 Q CA -0.119 55.694 55.803 0.017 0.000 0.945 433 Q CB 1.433 30.175 28.738 0.008 0.000 1.122 433 Q HN 0.475 nan 8.270 nan 0.000 0.506 434 V N 2.235 122.169 119.914 0.034 0.000 2.555 434 V HA 0.189 4.308 4.120 -0.002 0.000 0.286 434 V C 0.145 176.270 176.094 0.051 0.000 1.044 434 V CA -0.307 62.017 62.300 0.040 0.000 1.026 434 V CB 1.151 33.003 31.823 0.048 0.000 0.981 434 V HN 0.408 nan 8.190 nan 0.000 0.480 435 S N 6.467 122.190 115.700 0.039 0.000 2.572 435 S HA 0.097 4.566 4.470 -0.002 0.000 0.279 435 S C 0.912 175.544 174.600 0.053 0.000 1.341 435 S CA -0.116 58.107 58.200 0.039 0.000 1.043 435 S CB 1.175 64.387 63.200 0.021 0.000 0.887 435 S HN 0.924 nan 8.310 nan 0.000 0.516 436 L N 2.622 123.881 121.223 0.061 0.000 1.997 436 L HA -0.162 4.177 4.340 -0.002 0.000 0.216 436 L C 2.590 179.472 176.870 0.020 0.000 1.074 436 L CA 2.481 57.366 54.840 0.075 0.000 0.763 436 L CB -1.176 40.925 42.059 0.070 0.000 0.890 436 L HN 1.029 nan 8.230 nan 0.000 0.434 437 K N -0.867 119.527 120.400 -0.010 0.000 2.034 437 K HA -0.252 4.067 4.320 -0.002 0.000 0.214 437 K C 1.834 178.404 176.600 -0.051 0.000 1.051 437 K CA 2.162 58.419 56.287 -0.051 0.000 0.931 437 K CB -0.317 32.158 32.500 -0.042 0.000 0.715 437 K HN 0.386 nan 8.250 nan 0.000 0.446 438 D N 0.454 120.847 120.400 -0.012 0.000 2.097 438 D HA -0.159 4.480 4.640 -0.002 0.000 0.195 438 D C 2.144 178.458 176.300 0.024 0.000 0.989 438 D CA 1.365 55.364 54.000 -0.001 0.000 0.827 438 D CB -0.248 40.560 40.800 0.015 0.000 0.966 438 D HN 0.439 nan 8.370 nan 0.000 0.456 439 Q N 0.128 119.974 119.800 0.076 0.000 2.077 439 Q HA -0.145 4.194 4.340 -0.002 0.000 0.206 439 Q C 2.492 178.569 176.000 0.129 0.000 0.989 439 Q CA 1.016 56.932 55.803 0.189 0.000 0.853 439 Q CB -0.132 28.821 28.738 0.358 0.000 0.907 439 Q HN 0.354 nan 8.270 nan 0.000 0.418 440 I N 0.947 121.437 120.570 -0.133 0.000 2.163 440 I HA -0.255 3.914 4.170 -0.002 0.000 0.240 440 I C 2.636 178.604 176.117 -0.248 0.000 1.081 440 I CA 1.630 62.664 61.300 -0.444 0.000 1.353 440 I CB -0.612 37.077 38.000 -0.518 0.000 1.054 440 I HN 0.365 nan 8.210 nan 0.000 0.407 441 T N -1.538 112.909 114.554 -0.179 0.000 2.788 441 T HA -0.179 4.170 4.350 -0.002 0.000 0.268 441 T C 1.975 176.641 174.700 -0.057 0.000 1.044 441 T CA 1.428 63.442 62.100 -0.144 0.000 1.139 441 T CB -0.736 68.064 68.868 -0.112 0.000 0.867 441 T HN 0.460 nan 8.240 nan 0.000 0.454 442 S N 1.361 117.058 115.700 -0.004 0.000 2.406 442 S HA 0.263 4.732 4.470 -0.002 0.000 0.228 442 S C 2.143 176.800 174.600 0.095 0.000 1.020 442 S CA 0.911 59.133 58.200 0.035 0.000 0.965 442 S CB -1.103 62.121 63.200 0.040 0.000 0.798 442 S HN 1.408 nan 8.310 nan 0.000 0.488 443 G N 0.164 109.077 108.800 0.188 0.000 2.143 443 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.248 443 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.248 443 G C 0.039 175.140 174.900 0.334 0.000 0.991 443 G CA 0.272 45.603 45.100 0.385 0.000 0.689 443 G HN 0.651 nan 8.290 nan 0.000 0.522 444 K N 0.552 121.083 120.400 0.218 0.000 2.150 444 K HA 0.464 4.783 4.320 -0.002 0.000 0.261 444 K C 0.457 177.055 176.600 -0.004 0.000 1.127 444 K CA -0.245 56.023 56.287 -0.032 0.000 0.989 444 K CB -0.719 31.765 32.500 -0.028 0.000 1.475 444 K HN 0.663 nan 8.250 nan 0.000 0.391 445 Y N -0.799 119.494 120.300 -0.012 0.000 2.379 445 Y HA 0.307 4.854 4.550 -0.004 0.000 0.337 445 Y C 0.601 176.417 175.900 -0.140 0.000 1.238 445 Y CA -1.714 56.117 58.100 -0.448 0.000 1.405 445 Y CB 0.303 38.308 38.460 -0.759 0.000 1.310 445 Y HN 0.369 nan 8.280 nan 0.000 0.569 446 N N 2.629 121.364 118.700 0.059 0.000 2.406 446 N HA -0.012 4.727 4.740 -0.002 0.000 0.269 446 N C -1.665 174.171 175.510 0.543 0.000 1.210 446 N CA -0.213 52.988 53.050 0.251 0.000 0.966 446 N CB -0.667 37.976 38.487 0.260 0.000 1.293 446 N HN 0.626 nan 8.380 nan 0.000 0.491 447 F N 5.051 125.172 119.950 0.284 0.000 2.404 447 F HA 0.435 4.963 4.527 0.001 0.000 0.358 447 F C -0.115 175.834 175.800 0.250 0.000 1.120 447 F CA -0.964 57.206 58.000 0.284 0.000 1.144 447 F CB 0.398 39.460 39.000 0.103 0.000 1.133 447 F HN 0.351 nan 8.300 nan 0.000 0.495 448 I N 9.888 130.346 120.570 -0.187 0.000 2.412 448 I HA 0.215 4.384 4.170 -0.002 0.000 0.279 448 I C -1.792 174.105 176.117 -0.366 0.000 1.063 448 I CA -1.804 59.369 61.300 -0.213 0.000 1.193 448 I CB 1.164 39.040 38.000 -0.206 0.000 1.370 448 I HN 0.470 nan 8.210 nan 0.000 0.479 449 P HA -0.196 nan 4.420 nan 0.000 0.217 449 P C 1.128 178.375 177.300 -0.088 0.000 1.151 449 P CA 1.417 64.359 63.100 -0.264 0.000 0.849 449 P CB 0.355 32.064 31.700 0.014 0.000 0.787 450 E N -0.622 119.526 120.200 -0.086 0.000 2.048 450 E HA -0.167 4.182 4.350 -0.002 0.000 0.202 450 E C 2.043 178.590 176.600 -0.089 0.000 1.021 450 E CA 1.415 57.773 56.400 -0.070 0.000 0.825 450 E CB -1.458 28.193 29.700 -0.083 0.000 0.756 450 E HN 0.002 nan 8.360 nan 0.000 0.454 451 V N -0.435 119.398 119.914 -0.136 0.000 2.332 451 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 451 V C 1.701 177.627 176.094 -0.280 0.000 1.055 451 V CA 1.876 64.045 62.300 -0.218 0.000 1.038 451 V CB -0.541 31.130 31.823 -0.254 0.000 0.651 451 V HN 0.410 nan 8.190 nan 0.000 0.450 452 W N -0.466 120.705 121.300 -0.215 0.000 2.905 452 W HA 0.273 4.933 4.660 0.000 0.000 0.251 452 W C 2.408 178.877 176.519 -0.083 0.000 1.305 452 W CA 0.643 57.881 57.345 -0.178 0.000 1.465 452 W CB -0.345 28.979 29.460 -0.228 0.000 1.122 452 W HN 0.159 nan 8.180 nan 0.000 0.659 453 A N 0.514 123.392 122.820 0.098 0.000 1.933 453 A HA -0.203 4.115 4.320 -0.002 0.000 0.218 453 A C 1.748 179.347 177.584 0.025 0.000 1.175 453 A CA 2.049 54.129 52.037 0.071 0.000 0.628 453 A CB -0.774 18.247 19.000 0.036 0.000 0.814 453 A HN 0.193 nan 8.150 nan 0.000 0.444 454 E N -0.990 119.190 120.200 -0.034 0.000 2.160 454 E HA -0.028 4.320 4.350 -0.002 0.000 0.195 454 E C 0.742 177.313 176.600 -0.048 0.000 0.991 454 E CA 0.799 57.163 56.400 -0.060 0.000 0.810 454 E CB -0.679 28.951 29.700 -0.117 0.000 0.742 454 E HN 0.458 nan 8.360 nan 0.000 0.466 455 V N 1.751 121.641 119.914 -0.040 0.000 2.644 455 V HA 0.245 4.364 4.120 -0.002 0.000 0.295 455 V C 0.527 176.646 176.094 0.042 0.000 1.053 455 V CA -0.579 61.705 62.300 -0.026 0.000 0.987 455 V CB 1.802 33.578 31.823 -0.079 0.000 1.006 455 V HN 0.258 nan 8.190 nan 0.000 0.472 456 S N 2.779 118.497 115.700 0.031 0.000 2.569 456 S HA 0.180 4.649 4.470 -0.002 0.000 0.274 456 S C 1.468 176.077 174.600 0.016 0.000 1.353 456 S CA 0.317 58.545 58.200 0.047 0.000 1.023 456 S CB 0.753 64.016 63.200 0.104 0.000 0.876 456 S HN 0.989 nan 8.310 nan 0.000 0.540 457 E N 1.464 121.681 120.200 0.028 0.000 2.158 457 E HA -0.077 4.272 4.350 -0.002 0.000 0.191 457 E C 1.703 178.291 176.600 -0.021 0.000 0.982 457 E CA 1.285 57.686 56.400 0.003 0.000 0.823 457 E CB -0.524 29.186 29.700 0.016 0.000 0.766 457 E HN 0.678 nan 8.360 nan 0.000 0.468 458 K N -0.128 120.291 120.400 0.032 0.000 2.002 458 K HA 0.045 4.364 4.320 -0.002 0.000 0.209 458 K C 2.660 179.157 176.600 -0.172 0.000 1.048 458 K CA 1.076 57.433 56.287 0.117 0.000 0.930 458 K CB -0.260 32.436 32.500 0.327 0.000 0.714 458 K HN 0.343 nan 8.250 nan 0.000 0.438 459 A N 1.513 123.946 122.820 -0.644 0.000 1.859 459 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 459 A C 2.118 179.274 177.584 -0.714 0.000 1.198 459 A CA 1.640 52.879 52.037 -1.331 0.000 0.629 459 A CB -0.827 17.471 19.000 -1.170 0.000 0.830 459 A HN 0.286 nan 8.150 nan 0.000 0.446 460 L N 0.359 121.358 121.223 -0.373 0.000 2.079 460 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 460 L C 1.892 178.541 176.870 -0.368 0.000 1.081 460 L CA 2.868 57.508 54.840 -0.333 0.000 0.752 460 L CB -0.859 41.066 42.059 -0.224 0.000 0.896 460 L HN 0.560 nan 8.230 nan 0.000 0.433 461 D N -1.285 118.955 120.400 -0.267 0.000 2.117 461 D HA -0.239 4.400 4.640 -0.002 0.000 0.197 461 D C 2.140 178.237 176.300 -0.338 0.000 0.987 461 D CA 1.336 55.221 54.000 -0.193 0.000 0.829 461 D CB -0.104 40.715 40.800 0.031 0.000 0.961 461 D HN 0.306 nan 8.370 nan 0.000 0.460 462 L N 0.045 120.924 121.223 -0.574 0.000 2.017 462 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 462 L C 2.205 178.774 176.870 -0.502 0.000 1.073 462 L CA 1.391 55.778 54.840 -0.755 0.000 0.745 462 L CB -0.666 40.916 42.059 -0.796 0.000 0.894 462 L HN 0.043 nan 8.230 nan 0.000 0.432 463 V N -0.132 119.489 119.914 -0.489 0.000 2.324 463 V HA -0.359 3.759 4.120 -0.002 0.000 0.250 463 V C 2.613 178.473 176.094 -0.389 0.000 1.060 463 V CA 2.282 64.331 62.300 -0.418 0.000 1.042 463 V CB -0.796 30.772 31.823 -0.425 0.000 0.650 463 V HN 0.478 nan 8.190 nan 0.000 0.450 464 K N -0.094 120.075 120.400 -0.384 0.000 2.147 464 K HA -0.165 4.154 4.320 -0.002 0.000 0.205 464 K C 2.097 178.557 176.600 -0.235 0.000 1.049 464 K CA 1.328 57.447 56.287 -0.280 0.000 0.936 464 K CB -0.176 32.190 32.500 -0.224 0.000 0.722 464 K HN 0.433 nan 8.250 nan 0.000 0.446 465 K N 0.346 120.530 120.400 -0.360 0.000 2.418 465 K HA 0.043 4.362 4.320 -0.002 0.000 0.195 465 K C 1.621 178.077 176.600 -0.240 0.000 1.035 465 K CA 0.440 56.457 56.287 -0.450 0.000 1.003 465 K CB 0.265 32.078 32.500 -1.145 0.000 0.793 465 K HN 0.082 nan 8.250 nan 0.000 0.494 466 L N 0.149 121.263 121.223 -0.183 0.000 2.408 466 L HA 0.082 4.421 4.340 -0.002 0.000 0.215 466 L C 0.938 177.746 176.870 -0.104 0.000 1.081 466 L CA 0.281 55.097 54.840 -0.040 0.000 0.840 466 L CB 0.214 42.248 42.059 -0.041 0.000 1.002 466 L HN 0.082 nan 8.230 nan 0.000 0.468 467 L N 1.232 122.319 121.223 -0.227 0.000 2.934 467 L HA 0.203 4.542 4.340 -0.002 0.000 0.233 467 L C -0.550 176.399 176.870 0.131 0.000 1.358 467 L CA -0.327 54.305 54.840 -0.346 0.000 1.233 467 L CB 0.194 41.995 42.059 -0.429 0.000 1.594 467 L HN -0.071 nan 8.230 nan 0.000 0.439 468 V N 0.296 120.370 119.914 0.267 0.000 2.370 468 V HA 0.094 4.213 4.120 -0.002 0.000 0.279 468 V C 1.319 177.644 176.094 0.385 0.000 1.029 468 V CA -0.189 62.281 62.300 0.284 0.000 0.870 468 V CB 2.174 34.105 31.823 0.179 0.000 0.984 468 V HN 0.191 nan 8.190 nan 0.000 0.451 469 V N 2.800 122.890 119.914 0.293 0.000 2.392 469 V HA -0.125 3.993 4.120 -0.002 0.000 0.249 469 V C 1.189 177.315 176.094 0.053 0.000 1.059 469 V CA 1.757 64.142 62.300 0.141 0.000 1.051 469 V CB -0.241 31.624 31.823 0.071 0.000 0.658 469 V HN 1.006 nan 8.190 nan 0.000 0.455 470 D N -0.144 120.297 120.400 0.070 0.000 2.336 470 D HA 0.100 4.739 4.640 -0.002 0.000 0.249 470 D C -1.602 174.727 176.300 0.048 0.000 1.213 470 D CA -2.290 51.725 54.000 0.025 0.000 0.870 470 D CB 1.645 42.455 40.800 0.015 0.000 1.076 470 D HN 0.137 nan 8.370 nan 0.000 0.483 471 P HA -0.103 nan 4.420 nan 0.000 0.220 471 P C 0.893 178.221 177.300 0.046 0.000 1.148 471 P CA 1.099 64.241 63.100 0.071 0.000 0.803 471 P CB 0.301 32.028 31.700 0.046 0.000 0.782 472 K N -0.512 119.799 120.400 -0.149 0.000 2.155 472 K HA 0.069 4.388 4.320 -0.002 0.000 0.203 472 K C 2.029 178.622 176.600 -0.013 0.000 1.052 472 K CA 1.280 57.380 56.287 -0.313 0.000 0.948 472 K CB -0.354 31.866 32.500 -0.468 0.000 0.728 472 K HN 0.063 nan 8.250 nan 0.000 0.448 473 A N 1.465 124.311 122.820 0.042 0.000 2.081 473 A HA -0.021 4.298 4.320 -0.002 0.000 0.214 473 A C 1.113 178.822 177.584 0.207 0.000 1.158 473 A CA -0.027 52.079 52.037 0.116 0.000 0.724 473 A CB -0.165 18.890 19.000 0.091 0.000 0.826 473 A HN 0.143 nan 8.150 nan 0.000 0.463 474 R N -0.625 120.006 120.500 0.218 0.000 2.698 474 R HA 0.096 4.435 4.340 -0.002 0.000 0.266 474 R C -0.919 175.609 176.300 0.379 0.000 1.026 474 R CA -0.284 55.989 56.100 0.288 0.000 1.102 474 R CB -0.014 30.459 30.300 0.289 0.000 0.978 474 R HN 0.194 nan 8.270 nan 0.000 0.436 475 F N 2.153 122.189 119.950 0.143 0.000 2.572 475 F HA -0.019 4.507 4.527 -0.001 0.000 0.370 475 F C 1.037 176.929 175.800 0.153 0.000 1.103 475 F CA 0.388 58.473 58.000 0.140 0.000 1.286 475 F CB 0.627 39.704 39.000 0.129 0.000 1.105 475 F HN 0.566 nan 8.300 nan 0.000 0.583 476 T N -0.975 113.642 114.554 0.104 0.000 2.824 476 T HA 0.242 4.591 4.350 -0.002 0.000 0.277 476 T C 1.400 176.158 174.700 0.097 0.000 0.975 476 T CA 0.008 62.169 62.100 0.103 0.000 0.966 476 T CB 0.967 69.854 68.868 0.033 0.000 1.054 476 T HN 0.662 nan 8.240 nan 0.000 0.533 477 T N -0.829 113.787 114.554 0.104 0.000 2.720 477 T HA -0.162 4.187 4.350 -0.002 0.000 0.268 477 T C 1.541 176.258 174.700 0.028 0.000 1.037 477 T CA 1.551 63.683 62.100 0.053 0.000 1.144 477 T CB -0.767 68.093 68.868 -0.014 0.000 0.864 477 T HN 0.697 nan 8.240 nan 0.000 0.444 478 E N 1.622 121.824 120.200 0.004 0.000 2.058 478 E HA -0.109 4.240 4.350 -0.002 0.000 0.194 478 E C 2.350 178.921 176.600 -0.048 0.000 0.997 478 E CA 1.594 57.986 56.400 -0.013 0.000 0.801 478 E CB -0.343 29.344 29.700 -0.023 0.000 0.746 478 E HN 0.711 nan 8.360 nan 0.000 0.450 479 E N 0.023 120.115 120.200 -0.180 0.000 2.106 479 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 479 E C 2.018 178.523 176.600 -0.160 0.000 0.984 479 E CA 0.825 56.954 56.400 -0.452 0.000 0.806 479 E CB -0.128 28.829 29.700 -1.239 0.000 0.750 479 E HN 0.287 nan 8.360 nan 0.000 0.458 480 A N 1.057 123.953 122.820 0.127 0.000 1.898 480 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 480 A C 2.138 179.937 177.584 0.359 0.000 1.181 480 A CA 0.942 53.247 52.037 0.446 0.000 0.620 480 A CB -0.533 18.711 19.000 0.407 0.000 0.819 480 A HN 0.141 nan 8.150 nan 0.000 0.442 481 L N -0.972 120.378 121.223 0.212 0.000 2.201 481 L HA -0.119 4.220 4.340 -0.002 0.000 0.212 481 L C 2.518 179.509 176.870 0.202 0.000 1.105 481 L CA 0.961 55.923 54.840 0.202 0.000 0.775 481 L CB -0.275 41.856 42.059 0.121 0.000 0.913 481 L HN 0.355 nan 8.230 nan 0.000 0.440 482 R N -1.884 118.719 120.500 0.173 0.000 2.300 482 R HA 0.033 4.372 4.340 -0.002 0.000 0.199 482 R C 0.709 177.138 176.300 0.215 0.000 0.920 482 R CA -0.172 56.017 56.100 0.147 0.000 1.046 482 R CB -0.188 30.157 30.300 0.076 0.000 0.984 482 R HN 0.287 nan 8.270 nan 0.000 0.493 483 H N 2.658 121.876 119.070 0.248 0.000 2.928 483 H HA 0.016 4.570 4.556 -0.003 0.000 0.338 483 H C -1.701 173.770 175.328 0.238 0.000 1.047 483 H CA -1.291 54.940 56.048 0.305 0.000 1.435 483 H CB 1.485 31.502 29.762 0.425 0.000 1.428 483 H HN -0.194 nan 8.280 nan 0.000 0.590 484 P HA -0.187 nan 4.420 nan 0.000 0.217 484 P C 1.279 178.724 177.300 0.242 0.000 1.148 484 P CA 1.301 64.402 63.100 0.002 0.000 0.834 484 P CB -0.200 31.418 31.700 -0.136 0.000 0.783 485 W N -0.222 121.298 121.300 0.366 0.000 2.465 485 W HA -0.036 4.624 4.660 -0.002 0.000 0.268 485 W C 1.419 178.040 176.519 0.170 0.000 1.242 485 W CA 1.187 58.694 57.345 0.269 0.000 1.248 485 W CB -0.613 29.011 29.460 0.273 0.000 1.118 485 W HN -0.134 nan 8.180 nan 0.000 0.587 486 L N 0.500 121.836 121.223 0.189 0.000 2.640 486 L HA 0.114 4.453 4.340 -0.002 0.000 0.230 486 L C 0.934 177.755 176.870 -0.081 0.000 1.123 486 L CA 0.080 54.903 54.840 -0.029 0.000 0.900 486 L CB -0.316 41.841 42.059 0.163 0.000 1.146 486 L HN -0.330 nan 8.230 nan 0.000 0.484 487 Q N 1.468 121.260 119.800 -0.013 0.000 2.837 487 Q HA 0.116 4.455 4.340 -0.002 0.000 0.235 487 Q C -0.657 175.294 176.000 -0.082 0.000 1.348 487 Q CA 0.325 56.107 55.803 -0.036 0.000 0.990 487 Q CB -0.217 28.525 28.738 0.007 0.000 1.570 487 Q HN 0.070 nan 8.270 nan 0.000 0.575 488 D N 0.893 121.202 120.400 -0.151 0.000 2.330 488 D HA 0.080 4.719 4.640 -0.002 0.000 0.249 488 D C 0.410 176.613 176.300 -0.161 0.000 1.306 488 D CA -0.300 53.602 54.000 -0.164 0.000 0.956 488 D CB 0.943 41.596 40.800 -0.244 0.000 1.261 488 D HN 0.039 nan 8.370 nan 0.000 0.544 489 E N 1.694 121.833 120.200 -0.101 0.000 2.204 489 E HA -0.122 4.227 4.350 -0.002 0.000 0.195 489 E C 0.902 177.459 176.600 -0.071 0.000 0.990 489 E CA 1.161 57.514 56.400 -0.078 0.000 0.821 489 E CB 0.344 30.017 29.700 -0.044 0.000 0.750 489 E HN 0.439 nan 8.360 nan 0.000 0.477 490 D N -0.482 119.874 120.400 -0.073 0.000 2.084 490 D HA -0.158 4.481 4.640 -0.002 0.000 0.196 490 D C 1.811 178.074 176.300 -0.061 0.000 0.985 490 D CA 0.917 54.883 54.000 -0.056 0.000 0.826 490 D CB -0.342 40.427 40.800 -0.052 0.000 0.978 490 D HN 0.214 nan 8.370 nan 0.000 0.456 491 M N 1.251 120.785 119.600 -0.110 0.000 2.082 491 M HA -0.218 4.261 4.480 -0.002 0.000 0.258 491 M C 1.638 177.884 176.300 -0.091 0.000 1.069 491 M CA 1.665 56.891 55.300 -0.124 0.000 1.102 491 M CB -0.352 32.106 32.600 -0.237 0.000 1.336 491 M HN -0.105 nan 8.290 nan 0.000 0.404 492 K N -0.803 119.495 120.400 -0.170 0.000 2.032 492 K HA -0.193 4.126 4.320 -0.002 0.000 0.209 492 K C 2.251 178.913 176.600 0.103 0.000 1.048 492 K CA 1.926 58.170 56.287 -0.070 0.000 0.927 492 K CB -0.416 32.009 32.500 -0.125 0.000 0.712 492 K HN 0.291 nan 8.250 nan 0.000 0.441 493 R N 1.738 122.256 120.500 0.030 0.000 2.083 493 R HA -0.147 4.192 4.340 -0.002 0.000 0.237 493 R C 2.138 178.464 176.300 0.043 0.000 1.137 493 R CA 2.084 58.202 56.100 0.030 0.000 0.951 493 R CB -0.457 29.845 30.300 0.003 0.000 0.851 493 R HN 0.300 nan 8.270 nan 0.000 0.434 494 K N -1.151 119.281 120.400 0.054 0.000 2.103 494 K HA -0.149 4.170 4.320 -0.002 0.000 0.207 494 K C 2.021 178.696 176.600 0.125 0.000 1.048 494 K CA 2.170 58.499 56.287 0.069 0.000 0.930 494 K CB -0.431 32.107 32.500 0.063 0.000 0.716 494 K HN 0.483 nan 8.250 nan 0.000 0.444 495 F N 1.208 121.183 119.950 0.041 0.000 2.084 495 F HA -0.222 4.304 4.527 -0.001 0.000 0.296 495 F C 2.255 178.092 175.800 0.061 0.000 1.111 495 F CA 1.061 59.113 58.000 0.086 0.000 1.224 495 F CB -0.063 39.045 39.000 0.180 0.000 0.991 495 F HN 0.027 nan 8.300 nan 0.000 0.471 496 Q N 0.885 120.552 119.800 -0.220 0.000 2.112 496 Q HA -0.232 4.107 4.340 -0.002 0.000 0.206 496 Q C 1.823 177.692 176.000 -0.217 0.000 0.987 496 Q CA 1.961 57.582 55.803 -0.303 0.000 0.858 496 Q CB -0.860 27.822 28.738 -0.095 0.000 0.905 496 Q HN 0.507 nan 8.270 nan 0.000 0.420 497 D N 0.482 120.819 120.400 -0.106 0.000 2.103 497 D HA -0.149 4.490 4.640 -0.002 0.000 0.190 497 D C 2.147 178.396 176.300 -0.086 0.000 0.997 497 D CA 0.992 54.950 54.000 -0.070 0.000 0.833 497 D CB -0.391 40.396 40.800 -0.023 0.000 0.961 497 D HN 0.199 nan 8.370 nan 0.000 0.447 498 L N -0.049 121.127 121.223 -0.078 0.000 2.191 498 L HA -0.156 4.183 4.340 -0.002 0.000 0.212 498 L C 2.297 179.093 176.870 -0.124 0.000 1.103 498 L CA 0.152 54.957 54.840 -0.058 0.000 0.769 498 L CB -0.256 41.813 42.059 0.018 0.000 0.908 498 L HN 0.074 nan 8.230 nan 0.000 0.438 499 L N -0.079 120.988 121.223 -0.259 0.000 1.973 499 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 499 L C 2.845 179.609 176.870 -0.177 0.000 1.073 499 L CA 2.301 56.964 54.840 -0.296 0.000 0.746 499 L CB -0.811 40.941 42.059 -0.511 0.000 0.891 499 L HN 0.320 nan 8.230 nan 0.000 0.433 500 S N -1.122 114.483 115.700 -0.158 0.000 2.400 500 S HA -0.274 4.194 4.470 -0.002 0.000 0.232 500 S C 1.822 176.378 174.600 -0.073 0.000 1.025 500 S CA 1.278 59.416 58.200 -0.103 0.000 0.993 500 S CB -0.780 62.368 63.200 -0.086 0.000 0.808 500 S HN 0.636 nan 8.310 nan 0.000 0.478 501 E N 1.592 121.751 120.200 -0.068 0.000 2.110 501 E HA -0.241 4.108 4.350 -0.002 0.000 0.193 501 E C 2.163 178.740 176.600 -0.038 0.000 0.988 501 E CA 1.230 57.604 56.400 -0.043 0.000 0.804 501 E CB -0.205 29.475 29.700 -0.033 0.000 0.745 501 E HN 0.746 nan 8.360 nan 0.000 0.458 502 E N -0.051 120.119 120.200 -0.049 0.000 2.152 502 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 502 E C 1.515 178.090 176.600 -0.041 0.000 0.983 502 E CA 0.746 57.123 56.400 -0.039 0.000 0.818 502 E CB 0.079 29.752 29.700 -0.045 0.000 0.758 502 E HN 0.243 nan 8.360 nan 0.000 0.467 503 N N 1.059 119.726 118.700 -0.054 0.000 2.409 503 N HA -0.087 4.652 4.740 -0.002 0.000 0.179 503 N C 1.242 176.731 175.510 -0.035 0.000 1.032 503 N CA 0.538 53.558 53.050 -0.050 0.000 0.898 503 N CB -0.046 38.403 38.487 -0.064 0.000 0.971 503 N HN 0.294 nan 8.380 nan 0.000 0.441 504 E N 0.355 120.536 120.200 -0.032 0.000 2.171 504 E HA -0.133 4.216 4.350 -0.002 0.000 0.197 504 E C 1.523 178.113 176.600 -0.016 0.000 0.997 504 E CA 1.076 57.462 56.400 -0.023 0.000 0.810 504 E CB -0.008 29.680 29.700 -0.020 0.000 0.738 504 E HN 0.265 nan 8.360 nan 0.000 0.467 505 S N -0.153 115.539 115.700 -0.014 0.000 2.400 505 S HA -0.145 4.324 4.470 -0.002 0.000 0.232 505 S C 2.038 176.633 174.600 -0.007 0.000 1.025 505 S CA 1.700 59.896 58.200 -0.007 0.000 0.993 505 S CB -0.151 63.046 63.200 -0.004 0.000 0.808 505 S HN 0.509 nan 8.310 nan 0.000 0.478 506 T N -1.760 112.786 114.554 -0.013 0.000 3.058 506 T HA 0.545 4.894 4.350 -0.002 0.000 0.278 506 T C 0.324 175.015 174.700 -0.014 0.000 0.974 506 T CA 0.123 62.216 62.100 -0.012 0.000 0.893 506 T CB 0.177 69.037 68.868 -0.013 0.000 1.138 506 T HN 0.233 nan 8.240 nan 0.000 0.529 507 A N 2.775 125.585 122.820 -0.017 0.000 2.473 507 A HA 0.552 4.871 4.320 -0.002 0.000 0.282 507 A C 0.411 177.987 177.584 -0.014 0.000 1.163 507 A CA -0.302 51.724 52.037 -0.018 0.000 0.827 507 A CB -0.577 18.410 19.000 -0.021 0.000 1.098 507 A HN 0.665 nan 8.150 nan 0.000 0.515 508 L N 4.706 125.921 121.223 -0.012 0.000 2.397 508 L HA 0.296 4.635 4.340 -0.002 0.000 0.271 508 L C -1.417 175.447 176.870 -0.010 0.000 1.148 508 L CA -1.626 53.209 54.840 -0.010 0.000 0.825 508 L CB 0.404 42.458 42.059 -0.008 0.000 1.117 508 L HN 0.561 nan 8.230 nan 0.000 0.456 509 P HA 0.076 nan 4.420 nan 0.000 0.269 509 P C -1.348 175.947 177.300 -0.008 0.000 1.215 509 P CA -0.234 62.861 63.100 -0.008 0.000 0.780 509 P CB 0.793 32.489 31.700 -0.007 0.000 0.898 510 Q N -0.325 119.471 119.800 -0.008 0.000 2.605 510 Q HA 0.512 4.851 4.340 -0.002 0.000 0.296 510 Q C -1.074 174.923 176.000 -0.006 0.000 1.056 510 Q CA -1.280 54.519 55.803 -0.007 0.000 0.778 510 Q CB 0.872 29.605 28.738 -0.008 0.000 1.497 510 Q HN 0.108 nan 8.270 nan 0.000 0.443 511 V N 1.232 121.143 119.914 -0.005 0.000 2.485 511 V HA 0.282 4.401 4.120 -0.002 0.000 0.287 511 V C 1.030 177.121 176.094 -0.004 0.000 1.022 511 V CA 0.341 62.638 62.300 -0.004 0.000 1.067 511 V CB -0.354 31.467 31.823 -0.003 0.000 0.967 511 V HN 0.645 nan 8.190 nan 0.000 0.479 512 L N 0.000 121.221 121.223 -0.004 0.000 2.949 512 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 512 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 512 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 512 L HN 0.000 nan 8.230 nan 0.000 0.502