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 1py5_1_A DATA FIRST_RESID 200 DATA SEQUENCE TIARTIVLQE SIGKGRFGEV WRGKWRGEEV AVKIFSSREE RSWFREAEIY DATA SEQUENCE QTVMLRHENI LGFIAADNKD NGTWTQLWLV SDYHEHGSLF DYLNRYTVTV DATA SEQUENCE EGMIKLALST ASGLAHLHME IVGTQGKPAI AHRDLKSKNI LVKKNGTCCI DATA SEQUENCE ADLGLAVRHD SATDTIDIAP NHRVGTKRYM APEVLDDSIN MKHFESFKRA DATA SEQUENCE DIYAMGLVFW EIARRCSIGG IHEDYQLPYY DLVPSDPSVE EMRKVVCEQK DATA SEQUENCE LRPNIPNRWQ SCEALRVMAK IMRECWYANG AARLTALRIK KTLSQLSQQE DATA SEQUENCE G 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 200 T HA 0.000 nan 4.350 nan 0.000 0.228 200 T C 0.000 174.703 174.700 0.005 0.000 1.109 200 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 200 T CB 0.000 68.889 68.868 0.036 0.000 0.612 201 I N 2.036 122.565 120.570 -0.069 0.000 2.272 201 I HA 0.084 4.728 4.170 0.790 0.000 0.235 201 I C 3.001 178.977 176.117 -0.235 0.000 1.071 201 I CA 1.346 62.535 61.300 -0.185 0.000 1.374 201 I CB -0.480 37.341 38.000 -0.298 0.000 1.121 201 I HN 0.301 nan 8.210 nan 0.000 0.420 202 A N 1.407 124.063 122.820 -0.274 0.000 1.986 202 A HA -0.214 4.580 4.320 0.790 0.000 0.220 202 A C 2.239 179.530 177.584 -0.489 0.000 1.171 202 A CA 1.490 53.229 52.037 -0.496 0.000 0.640 202 A CB -0.556 17.943 19.000 -0.835 0.000 0.811 202 A HN 0.368 nan 8.150 nan 0.000 0.451 203 R N -0.182 120.129 120.500 -0.315 0.000 2.096 203 R HA -0.074 4.739 4.340 0.790 0.000 0.235 203 R C 1.119 177.365 176.300 -0.089 0.000 1.127 203 R CA 1.746 57.720 56.100 -0.210 0.000 0.968 203 R CB -2.006 28.209 30.300 -0.142 0.000 0.861 203 R HN 0.436 nan 8.270 nan 0.000 0.440 204 T N 1.269 115.824 114.554 0.003 0.000 3.163 204 T HA 0.343 5.167 4.350 0.790 0.000 0.252 204 T C 0.748 175.580 174.700 0.220 0.000 1.056 204 T CA -0.049 62.132 62.100 0.134 0.000 0.947 204 T CB 0.008 69.038 68.868 0.271 0.000 1.016 204 T HN 0.043 nan 8.240 nan 0.000 0.554 205 I N 1.589 122.239 120.570 0.133 0.000 2.392 205 I HA 0.384 5.027 4.170 0.790 0.000 0.295 205 I C -0.504 175.735 176.117 0.203 0.000 0.985 205 I CA -1.023 60.412 61.300 0.224 0.000 1.221 205 I CB 1.904 40.095 38.000 0.319 0.000 1.366 205 I HN -0.171 nan 8.210 nan 0.000 0.467 206 V N 7.061 127.077 119.914 0.171 0.000 2.357 206 V HA 0.338 4.931 4.120 0.790 0.000 0.284 206 V C 0.246 176.397 176.094 0.095 0.000 1.018 206 V CA -0.642 61.726 62.300 0.114 0.000 0.841 206 V CB 1.516 33.382 31.823 0.072 0.000 0.991 206 V HN 0.492 nan 8.190 nan 0.000 0.437 207 L N 4.596 125.858 121.223 0.065 0.000 2.456 207 L HA 0.256 5.070 4.340 0.790 0.000 0.272 207 L C 1.028 177.940 176.870 0.069 0.000 1.189 207 L CA 0.422 55.273 54.840 0.019 0.000 0.846 207 L CB 0.582 42.522 42.059 -0.199 0.000 1.111 207 L HN 0.761 nan 8.230 nan 0.000 0.475 208 Q N 1.309 121.198 119.800 0.147 0.000 2.384 208 Q HA 0.160 4.973 4.340 0.790 0.000 0.264 208 Q C -0.402 175.727 176.000 0.215 0.000 0.825 208 Q CA -0.007 55.877 55.803 0.136 0.000 0.984 208 Q CB 1.470 30.239 28.738 0.052 0.000 1.183 208 Q HN 0.733 nan 8.270 nan 0.000 0.537 209 E N 0.435 120.810 120.200 0.292 0.000 2.388 209 E HA 0.251 5.074 4.350 0.790 0.000 0.282 209 E C -1.252 175.275 176.600 -0.123 0.000 1.026 209 E CA -0.657 55.834 56.400 0.152 0.000 0.820 209 E CB 1.277 30.995 29.700 0.031 0.000 1.226 209 E HN 0.008 nan 8.360 nan 0.000 0.432 210 S N 3.213 118.545 115.700 -0.614 0.000 2.430 210 S HA 0.248 5.192 4.470 0.790 0.000 0.282 210 S C 0.989 175.321 174.600 -0.448 0.000 1.186 210 S CA -0.607 56.979 58.200 -1.024 0.000 1.060 210 S CB -0.215 62.348 63.200 -1.062 0.000 0.966 210 S HN 0.547 nan 8.310 nan 0.000 0.501 211 I N 1.961 122.335 120.570 -0.327 0.000 3.427 211 I HA 0.366 5.009 4.170 0.790 0.000 0.288 211 I C 1.257 177.308 176.117 -0.110 0.000 1.249 211 I CA -0.011 61.220 61.300 -0.114 0.000 1.421 211 I CB -0.461 37.559 38.000 0.034 0.000 1.086 211 I HN 0.839 nan 8.210 nan 0.000 0.448 212 G N 1.177 109.867 108.800 -0.183 0.000 2.384 212 G HA2 0.221 4.654 3.960 0.790 0.000 0.300 212 G HA3 0.221 4.654 3.960 0.790 0.000 0.300 212 G C -1.535 173.269 174.900 -0.160 0.000 1.582 212 G CA -0.867 44.154 45.100 -0.133 0.000 0.875 212 G HN -0.096 nan 8.290 nan 0.000 0.628 213 K N 0.155 120.471 120.400 -0.140 0.000 2.211 213 K HA 0.579 5.372 4.320 0.790 0.000 0.275 213 K C 0.439 176.932 176.600 -0.178 0.000 1.024 213 K CA -0.311 55.889 56.287 -0.146 0.000 0.887 213 K CB 1.757 34.184 32.500 -0.120 0.000 1.084 213 K HN 0.657 nan 8.250 nan 0.000 0.463 214 G N 2.361 111.037 108.800 -0.207 0.000 2.322 214 G HA2 0.107 4.541 3.960 0.790 0.000 0.309 214 G HA3 0.107 4.541 3.960 0.790 0.000 0.309 214 G C 0.532 175.174 174.900 -0.429 0.000 1.121 214 G CA -0.580 44.307 45.100 -0.357 0.000 0.886 214 G HN 0.733 nan 8.290 nan 0.000 0.447 215 R N 0.997 121.130 120.500 -0.611 0.000 2.257 215 R HA -0.202 4.612 4.340 0.790 0.000 0.265 215 R C -0.090 176.147 176.300 -0.105 0.000 1.191 215 R CA 1.230 57.103 56.100 -0.379 0.000 1.010 215 R CB -0.471 29.590 30.300 -0.397 0.000 0.883 215 R HN 0.604 nan 8.270 nan 0.000 0.473 216 F N -0.387 119.549 119.950 -0.023 0.000 2.467 216 F HA 0.549 5.551 4.527 0.792 0.000 0.336 216 F C 1.285 176.995 175.800 -0.150 0.000 1.123 216 F CA -0.668 57.308 58.000 -0.041 0.000 0.964 216 F CB 1.444 40.448 39.000 0.006 0.000 1.136 216 F HN 0.096 nan 8.300 nan 0.000 0.447 217 G N 2.087 110.881 108.800 -0.009 0.000 2.596 217 G HA2 -0.154 4.279 3.960 0.790 0.000 0.295 217 G HA3 -0.154 4.279 3.960 0.790 0.000 0.295 217 G C -0.475 174.365 174.900 -0.099 0.000 1.240 217 G CA 0.783 45.797 45.100 -0.143 0.000 0.985 217 G HN 1.099 nan 8.290 nan 0.000 0.555 218 E N -3.107 117.025 120.200 -0.113 0.000 2.395 218 E HA 0.441 5.265 4.350 0.790 0.000 0.273 218 E C -1.726 174.833 176.600 -0.068 0.000 1.206 218 E CA -0.235 56.107 56.400 -0.097 0.000 0.899 218 E CB 0.809 30.464 29.700 -0.075 0.000 1.405 218 E HN 1.045 nan 8.360 nan 0.000 0.418 219 V N 0.765 120.598 119.914 -0.134 0.000 2.823 219 V HA 0.646 5.239 4.120 0.790 0.000 0.312 219 V C -1.242 174.717 176.094 -0.225 0.000 1.072 219 V CA -0.591 61.663 62.300 -0.077 0.000 0.937 219 V CB 1.593 33.393 31.823 -0.038 0.000 1.013 219 V HN 0.612 nan 8.190 nan 0.000 0.430 220 W N 1.604 122.839 121.300 -0.109 0.000 2.844 220 W HA 0.642 5.778 4.660 0.795 0.000 0.340 220 W C -0.013 176.436 176.519 -0.117 0.000 1.093 220 W CA -0.707 56.572 57.345 -0.110 0.000 1.212 220 W CB 1.441 30.805 29.460 -0.160 0.000 1.422 220 W HN 0.282 nan 8.180 nan 0.000 0.515 221 R N 1.914 122.461 120.500 0.078 0.000 2.202 221 R HA 0.550 5.364 4.340 0.790 0.000 0.334 221 R C 0.057 176.318 176.300 -0.064 0.000 1.036 221 R CA -0.015 56.000 56.100 -0.141 0.000 0.878 221 R CB 0.289 30.399 30.300 -0.315 0.000 1.067 221 R HN 0.780 nan 8.270 nan 0.000 0.457 222 G N 2.357 111.110 108.800 -0.078 0.000 2.667 222 G HA2 0.374 4.808 3.960 0.790 0.000 0.310 222 G HA3 0.374 4.808 3.960 0.790 0.000 0.310 222 G C -1.280 173.619 174.900 -0.001 0.000 1.259 222 G CA -0.484 44.614 45.100 -0.004 0.000 1.019 222 G HN 0.384 nan 8.290 nan 0.000 0.496 223 K N -0.563 119.880 120.400 0.072 0.000 2.450 223 K HA 0.464 5.258 4.320 0.790 0.000 0.257 223 K C -2.089 174.637 176.600 0.211 0.000 0.953 223 K CA -0.683 55.660 56.287 0.094 0.000 0.844 223 K CB 1.286 33.818 32.500 0.053 0.000 1.103 223 K HN 0.445 nan 8.250 nan 0.000 0.429 224 W N 5.766 127.066 121.300 -0.001 0.000 2.554 224 W HA 0.391 5.521 4.660 0.784 0.000 0.324 224 W C -0.524 175.993 176.519 -0.004 0.000 1.018 224 W CA -0.851 56.498 57.345 0.007 0.000 1.243 224 W CB 0.897 30.365 29.460 0.014 0.000 1.345 224 W HN 0.753 nan 8.180 nan 0.000 0.441 225 R N 4.592 124.911 120.500 -0.302 0.000 3.301 225 R HA -0.208 4.605 4.340 0.790 0.000 0.249 225 R C 1.122 177.288 176.300 -0.224 0.000 0.964 225 R CA 1.366 57.230 56.100 -0.394 0.000 0.653 225 R CB -1.596 28.238 30.300 -0.778 0.000 1.043 225 R HN 1.357 nan 8.270 nan 0.000 0.454 226 G N -0.897 107.842 108.800 -0.102 0.000 2.179 226 G HA2 -0.334 4.099 3.960 0.790 0.000 0.260 226 G HA3 -0.334 4.099 3.960 0.790 0.000 0.260 226 G C -0.028 174.852 174.900 -0.033 0.000 0.977 226 G CA 0.732 45.795 45.100 -0.062 0.000 0.641 226 G HN 0.533 nan 8.290 nan 0.000 0.533 227 E N 0.307 120.500 120.200 -0.012 0.000 2.244 227 E HA 0.509 5.333 4.350 0.790 0.000 0.266 227 E C -0.503 176.130 176.600 0.055 0.000 0.914 227 E CA -1.006 55.411 56.400 0.028 0.000 0.794 227 E CB 1.207 30.934 29.700 0.045 0.000 1.210 227 E HN 0.174 nan 8.360 nan 0.000 0.414 228 E N 1.010 121.228 120.200 0.029 0.000 2.366 228 E HA 0.346 5.170 4.350 0.790 0.000 0.266 228 E C -0.757 175.853 176.600 0.015 0.000 1.051 228 E CA -0.330 56.038 56.400 -0.054 0.000 0.884 228 E CB 1.733 31.355 29.700 -0.130 0.000 1.006 228 E HN 0.198 nan 8.360 nan 0.000 0.417 229 V N 0.005 119.892 119.914 -0.045 0.000 3.048 229 V HA 0.667 5.260 4.120 0.790 0.000 0.303 229 V C -1.521 174.571 176.094 -0.004 0.000 1.214 229 V CA -0.619 61.701 62.300 0.034 0.000 0.984 229 V CB 2.155 34.021 31.823 0.071 0.000 1.054 229 V HN 0.753 nan 8.190 nan 0.000 0.430 230 A N 4.615 127.473 122.820 0.064 0.000 2.306 230 A HA 0.876 5.669 4.320 0.790 0.000 0.314 230 A C -0.944 176.641 177.584 0.001 0.000 1.164 230 A CA -0.459 51.626 52.037 0.080 0.000 0.822 230 A CB 1.433 20.521 19.000 0.148 0.000 1.130 230 A HN 1.316 nan 8.150 nan 0.000 0.496 231 V N 2.239 122.135 119.914 -0.030 0.000 2.623 231 V HA 0.422 5.016 4.120 0.790 0.000 0.304 231 V C -0.223 175.815 176.094 -0.095 0.000 1.054 231 V CA -0.697 61.517 62.300 -0.144 0.000 0.882 231 V CB 1.808 33.359 31.823 -0.453 0.000 1.002 231 V HN 0.929 nan 8.190 nan 0.000 0.424 232 K N 4.963 125.346 120.400 -0.028 0.000 2.339 232 K HA 0.680 5.474 4.320 0.790 0.000 0.264 232 K C -1.187 175.450 176.600 0.062 0.000 0.986 232 K CA -0.489 55.817 56.287 0.032 0.000 0.866 232 K CB 1.067 33.653 32.500 0.142 0.000 1.103 232 K HN 0.656 nan 8.250 nan 0.000 0.441 233 I N 4.693 125.238 120.570 -0.041 0.000 2.359 233 I HA 0.276 4.920 4.170 0.790 0.000 0.294 233 I C -0.608 175.562 176.117 0.089 0.000 0.987 233 I CA -0.904 60.426 61.300 0.050 0.000 1.225 233 I CB 0.881 38.846 38.000 -0.058 0.000 1.366 233 I HN 0.449 nan 8.210 nan 0.000 0.466 234 F N 3.661 123.701 119.950 0.149 0.000 2.411 234 F HA 0.129 5.130 4.527 0.790 0.000 0.355 234 F C 1.524 177.392 175.800 0.114 0.000 1.117 234 F CA -0.254 57.841 58.000 0.158 0.000 1.139 234 F CB 1.521 40.640 39.000 0.198 0.000 1.120 234 F HN 0.409 nan 8.300 nan 0.000 0.493 235 S N 2.402 118.218 115.700 0.193 0.000 3.079 235 S HA -0.031 4.913 4.470 0.790 0.000 0.245 235 S C 1.166 175.839 174.600 0.122 0.000 1.013 235 S CA 0.843 59.118 58.200 0.124 0.000 1.117 235 S CB -0.881 62.370 63.200 0.084 0.000 0.851 235 S HN 0.885 nan 8.310 nan 0.000 0.523 236 S N 0.984 116.780 115.700 0.160 0.000 4.130 236 S HA -0.310 4.634 4.470 0.790 0.000 0.326 236 S C 1.355 176.030 174.600 0.125 0.000 1.851 236 S CA 1.029 59.296 58.200 0.111 0.000 4.216 236 S CB -1.330 61.898 63.200 0.047 0.000 0.301 236 S HN 0.588 nan 8.310 nan 0.000 0.455 237 R N 2.533 123.095 120.500 0.102 0.000 2.200 237 R HA -0.008 4.806 4.340 0.790 0.000 0.234 237 R C 1.813 178.205 176.300 0.152 0.000 1.127 237 R CA 2.106 58.266 56.100 0.101 0.000 0.989 237 R CB -0.654 29.693 30.300 0.079 0.000 0.869 237 R HN 0.816 nan 8.270 nan 0.000 0.459 238 E N 0.342 120.671 120.200 0.214 0.000 2.502 238 E HA -0.104 4.720 4.350 0.790 0.000 0.194 238 E C 1.145 178.001 176.600 0.427 0.000 1.062 238 E CA -0.046 56.546 56.400 0.320 0.000 0.867 238 E CB 0.165 30.080 29.700 0.358 0.000 0.888 238 E HN 0.141 nan 8.360 nan 0.000 0.510 239 E N 1.650 122.025 120.200 0.291 0.000 2.160 239 E HA -0.203 4.621 4.350 0.790 0.000 0.195 239 E C 1.352 178.075 176.600 0.205 0.000 0.991 239 E CA 0.749 57.292 56.400 0.239 0.000 0.810 239 E CB -0.110 29.686 29.700 0.160 0.000 0.742 239 E HN 0.154 nan 8.360 nan 0.000 0.466 240 R N 0.115 120.717 120.500 0.170 0.000 2.459 240 R HA -0.093 4.721 4.340 0.790 0.000 0.235 240 R C 1.692 178.062 176.300 0.118 0.000 1.178 240 R CA 1.039 57.214 56.100 0.126 0.000 1.072 240 R CB -0.704 29.659 30.300 0.106 0.000 0.829 240 R HN 0.132 nan 8.270 nan 0.000 0.492 241 S N -1.989 113.801 115.700 0.150 0.000 2.648 241 S HA -0.005 4.939 4.470 0.790 0.000 0.270 241 S C 1.014 175.568 174.600 -0.078 0.000 1.080 241 S CA -0.542 57.721 58.200 0.105 0.000 1.159 241 S CB -0.191 63.138 63.200 0.214 0.000 1.091 241 S HN 0.449 nan 8.310 nan 0.000 0.605 242 W N 1.910 122.885 121.300 -0.541 0.000 2.332 242 W HA -0.076 5.056 4.660 0.787 0.000 0.321 242 W C 1.578 177.896 176.519 -0.335 0.000 1.219 242 W CA 1.914 58.675 57.345 -0.974 0.000 1.277 242 W CB -0.879 28.080 29.460 -0.835 0.000 1.161 242 W HN 0.372 nan 8.180 nan 0.000 0.476 243 F N 1.665 121.446 119.950 -0.281 0.000 2.095 243 F HA -0.211 4.791 4.527 0.791 0.000 0.298 243 F C 2.600 178.186 175.800 -0.357 0.000 1.104 243 F CA 2.599 60.342 58.000 -0.429 0.000 1.232 243 F CB -0.791 38.151 39.000 -0.097 0.000 0.987 243 F HN -0.160 nan 8.300 nan 0.000 0.475 244 R N 1.046 121.482 120.500 -0.106 0.000 2.080 244 R HA -0.205 4.609 4.340 0.790 0.000 0.236 244 R C 2.245 178.388 176.300 -0.261 0.000 1.137 244 R CA 2.245 58.257 56.100 -0.147 0.000 0.943 244 R CB -1.130 29.153 30.300 -0.028 0.000 0.846 244 R HN 0.508 nan 8.270 nan 0.000 0.431 245 E N -0.771 119.304 120.200 -0.210 0.000 2.077 245 E HA -0.169 4.655 4.350 0.790 0.000 0.193 245 E C 1.726 178.205 176.600 -0.202 0.000 0.989 245 E CA 1.256 57.587 56.400 -0.114 0.000 0.800 245 E CB -0.189 29.566 29.700 0.091 0.000 0.746 245 E HN 0.449 nan 8.360 nan 0.000 0.452 246 A N 1.133 123.661 122.820 -0.486 0.000 1.877 246 A HA -0.274 4.520 4.320 0.790 0.000 0.216 246 A C 2.066 179.270 177.584 -0.634 0.000 1.186 246 A CA 1.813 53.474 52.037 -0.626 0.000 0.620 246 A CB -0.681 17.753 19.000 -0.945 0.000 0.822 246 A HN 0.439 nan 8.150 nan 0.000 0.443 247 E N -0.310 119.467 120.200 -0.705 0.000 2.049 247 E HA -0.212 4.612 4.350 0.790 0.000 0.198 247 E C 1.899 178.265 176.600 -0.390 0.000 1.007 247 E CA 1.648 57.695 56.400 -0.588 0.000 0.809 247 E CB -0.192 29.148 29.700 -0.599 0.000 0.749 247 E HN 0.493 nan 8.360 nan 0.000 0.450 248 I N 0.379 120.744 120.570 -0.341 0.000 2.163 248 I HA -0.271 4.373 4.170 0.790 0.000 0.243 248 I C 2.212 178.132 176.117 -0.328 0.000 1.085 248 I CA 1.477 62.593 61.300 -0.306 0.000 1.347 248 I CB -1.359 36.441 38.000 -0.334 0.000 1.044 248 I HN 0.259 nan 8.210 nan 0.000 0.408 249 Y N 1.075 121.125 120.300 -0.418 0.000 2.483 249 Y HA -0.181 4.840 4.550 0.785 0.000 0.291 249 Y C 2.643 178.182 175.900 -0.600 0.000 1.143 249 Y CA 1.156 58.939 58.100 -0.527 0.000 1.289 249 Y CB -0.213 37.739 38.460 -0.846 0.000 0.983 249 Y HN 0.348 nan 8.280 nan 0.000 0.556 250 Q N -1.612 117.940 119.800 -0.414 0.000 2.525 250 Q HA -0.052 4.762 4.340 0.790 0.000 0.203 250 Q C 2.325 178.230 176.000 -0.160 0.000 0.947 250 Q CA 1.053 56.683 55.803 -0.289 0.000 0.881 250 Q CB -0.329 28.219 28.738 -0.317 0.000 1.049 250 Q HN 0.401 nan 8.270 nan 0.000 0.600 251 T N -0.849 113.594 114.554 -0.184 0.000 2.946 251 T HA -0.066 4.758 4.350 0.790 0.000 0.270 251 T C 0.641 175.285 174.700 -0.094 0.000 1.129 251 T CA 0.529 62.552 62.100 -0.128 0.000 1.103 251 T CB -0.510 68.273 68.868 -0.142 0.000 0.839 251 T HN -0.012 nan 8.240 nan 0.000 0.544 252 V N 0.321 120.180 119.914 -0.092 0.000 2.919 252 V HA 0.606 5.199 4.120 0.790 0.000 0.316 252 V C 0.207 176.295 176.094 -0.010 0.000 1.077 252 V CA -1.285 60.979 62.300 -0.060 0.000 0.977 252 V CB 1.668 33.444 31.823 -0.078 0.000 1.039 252 V HN 0.182 nan 8.190 nan 0.000 0.441 253 M N 3.043 122.652 119.600 0.016 0.000 3.654 253 M HA 0.387 5.341 4.480 0.790 0.000 0.212 253 M C -0.152 176.235 176.300 0.144 0.000 1.354 253 M CA 0.390 55.732 55.300 0.070 0.000 1.564 253 M CB -0.835 31.804 32.600 0.065 0.000 1.056 253 M HN 0.523 nan 8.290 nan 0.000 0.608 254 L N 1.754 123.065 121.223 0.147 0.000 2.873 254 L HA 0.220 5.034 4.340 0.790 0.000 0.236 254 L C -0.193 176.838 176.870 0.270 0.000 1.375 254 L CA -0.241 54.745 54.840 0.243 0.000 1.239 254 L CB -0.542 41.593 42.059 0.127 0.000 1.603 254 L HN 0.316 nan 8.230 nan 0.000 0.430 255 R N -0.122 120.523 120.500 0.242 0.000 2.215 255 R HA 0.486 5.300 4.340 0.790 0.000 0.336 255 R C -0.918 175.415 176.300 0.054 0.000 0.996 255 R CA -0.486 55.706 56.100 0.154 0.000 0.847 255 R CB 0.816 31.186 30.300 0.116 0.000 1.127 255 R HN 0.147 nan 8.270 nan 0.000 0.465 256 H N 0.361 119.379 119.070 -0.087 0.000 3.029 256 H HA 0.099 5.127 4.556 0.787 0.000 0.358 256 H C 0.522 175.808 175.328 -0.070 0.000 1.129 256 H CA -0.600 55.310 56.048 -0.229 0.000 1.230 256 H CB 1.490 30.974 29.762 -0.462 0.000 1.827 256 H HN 0.659 nan 8.280 nan 0.000 0.530 257 E N 2.636 122.600 120.200 -0.394 0.000 2.267 257 E HA -0.215 4.609 4.350 0.790 0.000 0.197 257 E C -0.212 176.377 176.600 -0.017 0.000 0.998 257 E CA 1.483 57.777 56.400 -0.177 0.000 0.830 257 E CB -0.170 29.387 29.700 -0.237 0.000 0.751 257 E HN 0.664 nan 8.360 nan 0.000 0.491 258 N N 0.265 119.077 118.700 0.186 0.000 2.321 258 N HA 0.316 5.530 4.740 0.790 0.000 0.242 258 N C -0.634 175.009 175.510 0.223 0.000 1.141 258 N CA -0.121 53.074 53.050 0.242 0.000 0.864 258 N CB 0.650 39.318 38.487 0.301 0.000 1.100 258 N HN 0.069 nan 8.380 nan 0.000 0.510 259 I N 1.122 121.826 120.570 0.223 0.000 2.534 259 I HA 0.165 4.809 4.170 0.790 0.000 0.288 259 I C -0.694 175.576 176.117 0.256 0.000 1.077 259 I CA -1.226 60.207 61.300 0.221 0.000 1.051 259 I CB 2.210 40.351 38.000 0.234 0.000 1.234 259 I HN -0.040 nan 8.210 nan 0.000 0.425 260 L N 6.129 127.533 121.223 0.301 0.000 2.706 260 L HA 0.092 4.906 4.340 0.790 0.000 0.282 260 L C 0.805 177.890 176.870 0.358 0.000 1.219 260 L CA 0.604 55.654 54.840 0.351 0.000 0.935 260 L CB 0.020 42.316 42.059 0.395 0.000 1.204 260 L HN 0.715 nan 8.230 nan 0.000 0.491 261 G N 5.383 114.346 108.800 0.272 0.000 2.334 261 G HA2 0.152 4.586 3.960 0.790 0.000 0.261 261 G HA3 0.152 4.586 3.960 0.790 0.000 0.261 261 G C -0.633 174.362 174.900 0.159 0.000 1.257 261 G CA -0.464 44.764 45.100 0.213 0.000 0.935 261 G HN 0.670 nan 8.290 nan 0.000 0.480 262 F N 3.957 123.921 119.950 0.022 0.000 2.420 262 F HA 0.486 5.485 4.527 0.787 0.000 0.352 262 F C 0.900 176.661 175.800 -0.065 0.000 1.108 262 F CA -1.152 56.773 58.000 -0.125 0.000 1.162 262 F CB 0.813 39.748 39.000 -0.108 0.000 1.118 262 F HN 0.337 nan 8.300 nan 0.000 0.510 263 I N 3.893 123.929 120.570 -0.890 0.000 2.522 263 I HA 0.333 4.977 4.170 0.790 0.000 0.240 263 I C 0.784 176.208 176.117 -1.155 0.000 1.078 263 I CA 0.539 61.391 61.300 -0.748 0.000 1.422 263 I CB -0.163 37.553 38.000 -0.475 0.000 1.188 263 I HN 0.688 nan 8.210 nan 0.000 0.442 264 A N -0.014 122.005 122.820 -1.335 0.000 2.536 264 A HA 0.835 5.629 4.320 0.790 0.000 0.293 264 A C -1.798 175.662 177.584 -0.208 0.000 1.119 264 A CA -0.154 51.407 52.037 -0.792 0.000 0.654 264 A CB 0.932 19.706 19.000 -0.377 0.000 1.291 264 A HN 0.167 nan 8.150 nan 0.000 0.439 265 A N 0.534 123.450 122.820 0.161 0.000 2.353 265 A HA 0.702 5.496 4.320 0.790 0.000 0.299 265 A C -1.739 176.051 177.584 0.344 0.000 1.089 265 A CA -0.262 51.970 52.037 0.326 0.000 0.736 265 A CB 1.200 20.295 19.000 0.158 0.000 1.195 265 A HN 0.633 nan 8.150 nan 0.000 0.447 266 D N 1.802 122.470 120.400 0.447 0.000 2.620 266 D HA 0.196 5.310 4.640 0.790 0.000 0.252 266 D C -0.957 175.460 176.300 0.195 0.000 1.207 266 D CA -0.274 53.874 54.000 0.246 0.000 0.884 266 D CB 1.138 41.954 40.800 0.026 0.000 1.262 266 D HN 0.460 nan 8.370 nan 0.000 0.552 267 N N 2.953 121.748 118.700 0.158 0.000 2.406 267 N HA -0.023 5.191 4.740 0.790 0.000 0.269 267 N C 0.135 175.566 175.510 -0.132 0.000 1.210 267 N CA 0.253 53.260 53.050 -0.071 0.000 0.966 267 N CB 0.615 39.116 38.487 0.023 0.000 1.293 267 N HN 0.298 nan 8.380 nan 0.000 0.491 268 K N 1.954 122.227 120.400 -0.211 0.000 3.095 268 K HA 0.038 4.832 4.320 0.790 0.000 0.220 268 K C -0.055 176.439 176.600 -0.178 0.000 1.216 268 K CA -0.426 55.712 56.287 -0.250 0.000 1.167 268 K CB -0.028 32.195 32.500 -0.461 0.000 1.199 268 K HN 0.154 nan 8.250 nan 0.000 0.458 269 D N 1.702 122.022 120.400 -0.133 0.000 2.821 269 D HA -0.098 5.016 4.640 0.790 0.000 0.224 269 D C -0.469 175.802 176.300 -0.049 0.000 1.071 269 D CA 0.303 54.262 54.000 -0.069 0.000 1.182 269 D CB -0.812 39.950 40.800 -0.063 0.000 1.161 269 D HN 0.287 nan 8.370 nan 0.000 0.449 270 N N 0.487 119.128 118.700 -0.099 0.000 1.361 270 N HA -0.184 5.030 4.740 0.790 0.000 0.405 270 N C 1.355 176.817 175.510 -0.079 0.000 1.165 270 N CA 1.031 53.989 53.050 -0.152 0.000 0.746 270 N CB 0.366 38.658 38.487 -0.326 0.000 0.945 270 N HN 0.497 nan 8.380 nan 0.000 0.560 271 G N 2.064 110.808 108.800 -0.092 0.000 2.564 271 G HA2 -0.215 4.219 3.960 0.790 0.000 0.217 271 G HA3 -0.215 4.219 3.960 0.790 0.000 0.217 271 G C 1.159 176.042 174.900 -0.028 0.000 1.120 271 G CA 1.289 46.357 45.100 -0.053 0.000 0.752 271 G HN 0.590 nan 8.290 nan 0.000 0.558 272 T N -1.887 112.642 114.554 -0.043 0.000 3.056 272 T HA 0.273 5.096 4.350 0.790 0.000 0.243 272 T C 0.374 175.186 174.700 0.185 0.000 0.995 272 T CA 0.713 62.822 62.100 0.016 0.000 1.091 272 T CB 0.404 69.219 68.868 -0.090 0.000 0.990 272 T HN 0.651 nan 8.240 nan 0.000 0.464 273 W N 0.642 121.928 121.300 -0.024 0.000 2.894 273 W HA 0.560 5.693 4.660 0.787 0.000 0.424 273 W C -1.748 174.756 176.519 -0.025 0.000 1.072 273 W CA -0.872 56.462 57.345 -0.017 0.000 1.194 273 W CB 0.076 29.533 29.460 -0.004 0.000 1.471 273 W HN -0.332 nan 8.180 nan 0.000 0.608 274 T N 2.852 117.774 114.554 0.612 0.000 2.776 274 T HA 0.336 5.159 4.350 0.790 0.000 0.292 274 T C -0.683 174.255 174.700 0.396 0.000 0.921 274 T CA 0.186 62.489 62.100 0.339 0.000 1.038 274 T CB 0.112 69.071 68.868 0.151 0.000 0.910 274 T HN 0.370 nan 8.240 nan 0.000 0.536 275 Q N 3.480 123.401 119.800 0.201 0.000 2.616 275 Q HA 0.426 5.240 4.340 0.790 0.000 0.250 275 Q C -1.228 174.830 176.000 0.097 0.000 0.991 275 Q CA -0.257 55.682 55.803 0.227 0.000 0.707 275 Q CB 0.522 29.364 28.738 0.174 0.000 1.247 275 Q HN 0.641 nan 8.270 nan 0.000 0.491 276 L N 3.288 124.535 121.223 0.041 0.000 2.262 276 L HA 0.532 5.345 4.340 0.790 0.000 0.288 276 L C -0.777 176.209 176.870 0.193 0.000 1.035 276 L CA -0.709 53.899 54.840 -0.387 0.000 0.820 276 L CB 0.544 41.873 42.059 -1.216 0.000 1.204 276 L HN 0.448 nan 8.230 nan 0.000 0.424 277 W N 4.274 125.626 121.300 0.087 0.000 2.449 277 W HA 0.608 5.746 4.660 0.796 0.000 0.331 277 W C -0.448 176.424 176.519 0.588 0.000 1.119 277 W CA -0.705 56.841 57.345 0.335 0.000 1.240 277 W CB 1.099 30.651 29.460 0.152 0.000 1.251 277 W HN 0.232 nan 8.180 nan 0.000 0.576 278 L N 2.650 124.225 121.223 0.586 0.000 2.404 278 L HA 0.526 5.340 4.340 0.790 0.000 0.272 278 L C -1.112 175.873 176.870 0.192 0.000 0.980 278 L CA -0.647 54.452 54.840 0.431 0.000 0.836 278 L CB 1.372 43.735 42.059 0.506 0.000 1.238 278 L HN 0.048 nan 8.230 nan 0.000 0.408 279 V N 3.078 123.017 119.914 0.042 0.000 2.417 279 V HA 0.741 5.334 4.120 0.790 0.000 0.291 279 V C 0.021 175.967 176.094 -0.246 0.000 1.024 279 V CA -0.306 61.932 62.300 -0.103 0.000 0.861 279 V CB 1.457 33.179 31.823 -0.168 0.000 0.985 279 V HN 0.830 nan 8.190 nan 0.000 0.436 280 S N 2.569 118.184 115.700 -0.141 0.000 2.806 280 S HA 0.605 5.548 4.470 0.790 0.000 0.306 280 S C -0.882 173.680 174.600 -0.063 0.000 1.167 280 S CA -0.958 57.165 58.200 -0.128 0.000 0.847 280 S CB 1.950 65.111 63.200 -0.066 0.000 1.216 280 S HN 0.523 nan 8.310 nan 0.000 0.532 281 D N 0.387 120.758 120.400 -0.048 0.000 2.363 281 D HA 0.265 5.379 4.640 0.790 0.000 0.240 281 D C -1.022 175.182 176.300 -0.160 0.000 1.236 281 D CA 0.387 54.331 54.000 -0.093 0.000 0.927 281 D CB 0.173 40.900 40.800 -0.123 0.000 1.150 281 D HN 0.557 nan 8.370 nan 0.000 0.458 282 Y N 0.839 120.917 120.300 -0.371 0.000 2.341 282 Y HA 0.229 5.318 4.550 0.898 0.000 0.338 282 Y C -0.823 174.794 175.900 -0.471 0.000 0.965 282 Y CA -0.633 57.277 58.100 -0.317 0.000 1.108 282 Y CB 0.871 39.255 38.460 -0.127 0.000 1.180 282 Y HN 0.266 nan 8.280 nan 0.000 0.458 283 H N 6.050 124.763 119.070 -0.596 0.000 2.725 283 H HA 0.155 5.159 4.556 0.746 0.000 0.283 283 H C 0.847 175.696 175.328 -0.798 0.000 1.110 283 H CA -0.203 55.519 56.048 -0.544 0.000 1.289 283 H CB 1.471 31.100 29.762 -0.222 0.000 1.400 283 H HN 0.973 nan 8.280 nan 0.000 0.493 284 E N 2.536 122.236 120.200 -0.834 0.000 2.086 284 E HA -0.282 4.542 4.350 0.790 0.000 0.205 284 E C 1.009 177.495 176.600 -0.190 0.000 1.027 284 E CA 1.544 57.627 56.400 -0.528 0.000 0.830 284 E CB 0.159 29.703 29.700 -0.261 0.000 0.751 284 E HN 0.588 nan 8.360 nan 0.000 0.456 285 H N -0.125 118.917 119.070 -0.047 0.000 2.466 285 H HA -0.071 4.462 4.556 -0.038 0.000 0.297 285 H C 1.474 176.832 175.328 0.050 0.000 1.113 285 H CA 1.216 57.304 56.048 0.067 0.000 1.273 285 H CB -0.627 29.172 29.762 0.062 0.000 1.371 285 H HN 0.438 nan 8.280 nan 0.000 0.528 286 G N -0.170 108.685 108.800 0.092 0.000 2.542 286 G HA2 -0.292 4.142 3.960 0.790 0.000 0.235 286 G HA3 -0.292 4.142 3.960 0.790 0.000 0.235 286 G C 0.188 175.142 174.900 0.090 0.000 1.286 286 G CA 0.434 45.579 45.100 0.075 0.000 0.904 286 G HN 0.727 nan 8.290 nan 0.000 0.577 287 S N -0.501 115.260 115.700 0.101 0.000 2.584 287 S HA 0.411 5.355 4.470 0.790 0.000 0.270 287 S C 1.547 176.228 174.600 0.134 0.000 1.346 287 S CA 0.470 58.739 58.200 0.114 0.000 1.018 287 S CB 1.466 64.750 63.200 0.140 0.000 0.899 287 S HN 1.970 nan 8.310 nan 0.000 0.542 288 L N 1.541 122.843 121.223 0.130 0.000 2.141 288 L HA 0.094 4.908 4.340 0.790 0.000 0.209 288 L C 1.892 178.881 176.870 0.198 0.000 1.094 288 L CA 1.607 56.539 54.840 0.153 0.000 0.763 288 L CB -1.326 40.815 42.059 0.138 0.000 0.908 288 L HN 0.850 nan 8.230 nan 0.000 0.437 289 F N 0.672 120.646 119.950 0.039 0.000 2.069 289 F HA -0.254 4.742 4.527 0.781 0.000 0.298 289 F C 2.119 177.806 175.800 -0.189 0.000 1.113 289 F CA 2.158 60.117 58.000 -0.069 0.000 1.214 289 F CB -0.509 38.466 39.000 -0.042 0.000 0.978 289 F HN 0.186 nan 8.300 nan 0.000 0.474 290 D N -0.675 119.703 120.400 -0.035 0.000 2.104 290 D HA -0.247 4.866 4.640 0.790 0.000 0.194 290 D C 2.020 178.185 176.300 -0.224 0.000 0.994 290 D CA 1.776 55.676 54.000 -0.166 0.000 0.830 290 D CB -0.927 39.882 40.800 0.015 0.000 0.959 290 D HN 0.392 nan 8.370 nan 0.000 0.452 291 Y N 0.924 121.116 120.300 -0.180 0.000 2.014 291 Y HA -0.249 4.792 4.550 0.818 0.000 0.270 291 Y C 2.163 177.950 175.900 -0.189 0.000 1.145 291 Y CA 1.335 59.359 58.100 -0.126 0.000 1.106 291 Y CB -0.656 37.791 38.460 -0.022 0.000 0.968 291 Y HN -0.079 nan 8.280 nan 0.000 0.484 292 L N 0.974 122.147 121.223 -0.083 0.000 2.129 292 L HA -0.268 4.546 4.340 0.790 0.000 0.212 292 L C 2.129 178.812 176.870 -0.311 0.000 1.087 292 L CA 1.596 56.356 54.840 -0.133 0.000 0.757 292 L CB -1.316 40.807 42.059 0.107 0.000 0.896 292 L HN 0.384 nan 8.230 nan 0.000 0.434 293 N N -1.049 117.275 118.700 -0.626 0.000 2.244 293 N HA -0.149 5.065 4.740 0.790 0.000 0.183 293 N C 1.954 177.191 175.510 -0.455 0.000 1.016 293 N CA 0.621 53.285 53.050 -0.644 0.000 0.866 293 N CB 0.082 38.028 38.487 -0.902 0.000 0.980 293 N HN 0.212 nan 8.380 nan 0.000 0.430 294 R N -0.080 120.072 120.500 -0.579 0.000 2.156 294 R HA 0.075 4.888 4.340 0.790 0.000 0.207 294 R C -0.245 175.649 176.300 -0.675 0.000 1.040 294 R CA 0.617 56.298 56.100 -0.699 0.000 1.013 294 R CB 0.196 29.873 30.300 -1.038 0.000 0.931 294 R HN 0.139 nan 8.270 nan 0.000 0.465 295 Y N -1.066 118.994 120.300 -0.400 0.000 2.602 295 Y HA 0.362 5.349 4.550 0.728 0.000 0.342 295 Y C 0.533 176.192 175.900 -0.403 0.000 1.029 295 Y CA -1.274 56.570 58.100 -0.427 0.000 1.080 295 Y CB 1.221 39.308 38.460 -0.621 0.000 1.284 295 Y HN -0.169 nan 8.280 nan 0.000 0.485 296 T N -1.655 112.784 114.554 -0.191 0.000 2.952 296 T HA 0.787 5.611 4.350 0.790 0.000 0.286 296 T C -1.072 173.496 174.700 -0.220 0.000 1.024 296 T CA -0.770 61.157 62.100 -0.288 0.000 1.029 296 T CB 1.750 70.321 68.868 -0.495 0.000 1.094 296 T HN 0.628 nan 8.240 nan 0.000 0.515 297 V N 0.252 120.055 119.914 -0.185 0.000 3.001 297 V HA 0.646 5.239 4.120 0.790 0.000 0.314 297 V C 0.085 176.109 176.094 -0.118 0.000 1.099 297 V CA -0.529 61.690 62.300 -0.137 0.000 0.989 297 V CB 2.378 34.147 31.823 -0.090 0.000 1.040 297 V HN 1.252 nan 8.190 nan 0.000 0.434 298 T N 2.784 117.278 114.554 -0.100 0.000 2.788 298 T HA 0.241 5.065 4.350 0.790 0.000 0.280 298 T C 1.151 175.792 174.700 -0.098 0.000 0.984 298 T CA -0.067 61.981 62.100 -0.087 0.000 0.972 298 T CB 1.509 70.332 68.868 -0.075 0.000 1.039 298 T HN 0.508 nan 8.240 nan 0.000 0.530 299 V N 0.777 120.635 119.914 -0.093 0.000 2.407 299 V HA -0.140 4.454 4.120 0.790 0.000 0.248 299 V C 2.582 178.611 176.094 -0.109 0.000 1.055 299 V CA 1.952 64.186 62.300 -0.111 0.000 1.049 299 V CB -0.666 31.101 31.823 -0.093 0.000 0.662 299 V HN 0.916 nan 8.190 nan 0.000 0.455 300 E N 0.446 120.594 120.200 -0.087 0.000 2.051 300 E HA -0.182 4.642 4.350 0.790 0.000 0.192 300 E C 2.302 178.851 176.600 -0.086 0.000 0.991 300 E CA 1.436 57.788 56.400 -0.080 0.000 0.799 300 E CB -0.462 29.200 29.700 -0.064 0.000 0.748 300 E HN 0.556 nan 8.360 nan 0.000 0.449 301 G N 1.541 110.293 108.800 -0.080 0.000 2.440 301 G HA2 -0.327 4.107 3.960 0.790 0.000 0.218 301 G HA3 -0.327 4.107 3.960 0.790 0.000 0.218 301 G C 1.583 176.430 174.900 -0.088 0.000 1.154 301 G CA 1.005 46.064 45.100 -0.068 0.000 0.767 301 G HN 0.339 nan 8.290 nan 0.000 0.552 302 M N -0.004 119.524 119.600 -0.120 0.000 2.108 302 M HA -0.036 4.918 4.480 0.790 0.000 0.261 302 M C 2.455 178.628 176.300 -0.211 0.000 1.066 302 M CA 1.548 56.745 55.300 -0.172 0.000 1.107 302 M CB -0.232 32.238 32.600 -0.216 0.000 1.356 302 M HN 0.265 nan 8.290 nan 0.000 0.406 303 I N 0.212 120.672 120.570 -0.183 0.000 2.202 303 I HA -0.299 4.345 4.170 0.790 0.000 0.242 303 I C 2.404 178.426 176.117 -0.158 0.000 1.091 303 I CA 1.014 62.204 61.300 -0.184 0.000 1.368 303 I CB -0.578 37.341 38.000 -0.135 0.000 1.058 303 I HN 0.251 nan 8.210 nan 0.000 0.410 304 K N 0.926 121.254 120.400 -0.119 0.000 2.044 304 K HA -0.174 4.620 4.320 0.790 0.000 0.210 304 K C 2.120 178.658 176.600 -0.103 0.000 1.049 304 K CA 1.554 57.784 56.287 -0.095 0.000 0.927 304 K CB -0.695 31.757 32.500 -0.080 0.000 0.713 304 K HN 0.347 nan 8.250 nan 0.000 0.443 305 L N 0.395 121.547 121.223 -0.118 0.000 1.994 305 L HA -0.163 4.651 4.340 0.790 0.000 0.208 305 L C 2.684 179.476 176.870 -0.130 0.000 1.071 305 L CA 1.406 56.181 54.840 -0.109 0.000 0.745 305 L CB -0.685 41.323 42.059 -0.085 0.000 0.892 305 L HN 0.131 nan 8.230 nan 0.000 0.431 306 A N -0.233 122.422 122.820 -0.275 0.000 1.930 306 A HA -0.185 4.609 4.320 0.790 0.000 0.217 306 A C 2.201 179.649 177.584 -0.227 0.000 1.175 306 A CA 1.522 53.245 52.037 -0.524 0.000 0.627 306 A CB -0.605 17.747 19.000 -1.080 0.000 0.815 306 A HN 0.321 nan 8.150 nan 0.000 0.443 307 L N 0.846 121.978 121.223 -0.151 0.000 2.005 307 L HA -0.137 4.677 4.340 0.790 0.000 0.207 307 L C 2.783 179.664 176.870 0.018 0.000 1.072 307 L CA 2.841 57.656 54.840 -0.042 0.000 0.744 307 L CB -0.823 41.207 42.059 -0.049 0.000 0.895 307 L HN 0.489 nan 8.230 nan 0.000 0.433 308 S N -1.886 113.813 115.700 -0.002 0.000 2.365 308 S HA -0.266 4.678 4.470 0.790 0.000 0.225 308 S C 1.899 176.536 174.600 0.061 0.000 1.039 308 S CA 1.950 60.166 58.200 0.026 0.000 1.033 308 S CB -1.614 61.577 63.200 -0.014 0.000 0.887 308 S HN 0.566 nan 8.310 nan 0.000 0.447 309 T N 2.791 117.387 114.554 0.071 0.000 2.720 309 T HA 0.005 4.828 4.350 0.790 0.000 0.268 309 T C 2.232 176.999 174.700 0.112 0.000 1.037 309 T CA 1.531 63.698 62.100 0.112 0.000 1.144 309 T CB -0.888 68.105 68.868 0.208 0.000 0.864 309 T HN 0.648 nan 8.240 nan 0.000 0.444 310 A N 1.567 124.486 122.820 0.166 0.000 1.873 310 A HA -0.086 4.708 4.320 0.790 0.000 0.215 310 A C 2.607 180.222 177.584 0.053 0.000 1.186 310 A CA 1.966 54.082 52.037 0.131 0.000 0.616 310 A CB -0.899 18.225 19.000 0.207 0.000 0.823 310 A HN 0.473 nan 8.150 nan 0.000 0.442 311 S N -0.010 115.734 115.700 0.073 0.000 2.383 311 S HA -0.076 4.867 4.470 0.790 0.000 0.229 311 S C 2.025 176.607 174.600 -0.029 0.000 1.030 311 S CA 1.097 59.342 58.200 0.076 0.000 1.002 311 S CB -0.756 62.546 63.200 0.170 0.000 0.829 311 S HN 0.772 nan 8.310 nan 0.000 0.467 312 G N 1.796 110.595 108.800 -0.002 0.000 2.433 312 G HA2 -0.158 4.276 3.960 0.790 0.000 0.216 312 G HA3 -0.158 4.276 3.960 0.790 0.000 0.216 312 G C 1.359 176.186 174.900 -0.121 0.000 1.186 312 G CA 0.834 45.892 45.100 -0.071 0.000 0.779 312 G HN 0.433 nan 8.290 nan 0.000 0.543 313 L N 1.203 122.351 121.223 -0.125 0.000 2.201 313 L HA 0.250 5.063 4.340 0.790 0.000 0.212 313 L C 3.027 179.670 176.870 -0.379 0.000 1.105 313 L CA 1.755 56.425 54.840 -0.283 0.000 0.775 313 L CB -0.418 41.445 42.059 -0.328 0.000 0.913 313 L HN 0.239 nan 8.230 nan 0.000 0.440 314 A N -1.475 121.233 122.820 -0.187 0.000 1.902 314 A HA -0.282 4.512 4.320 0.790 0.000 0.217 314 A C 2.400 179.953 177.584 -0.052 0.000 1.181 314 A CA 1.778 53.765 52.037 -0.083 0.000 0.623 314 A CB -1.011 17.986 19.000 -0.005 0.000 0.818 314 A HN 0.678 nan 8.150 nan 0.000 0.443 315 H N -0.327 118.607 119.070 -0.227 0.000 2.389 315 H HA 0.026 5.056 4.556 0.790 0.000 0.299 315 H C 1.962 177.233 175.328 -0.094 0.000 1.081 315 H CA 1.478 57.392 56.048 -0.223 0.000 1.345 315 H CB -0.091 29.311 29.762 -0.600 0.000 1.393 315 H HN 0.410 nan 8.280 nan 0.000 0.520 316 L N -0.114 121.045 121.223 -0.106 0.000 2.042 316 L HA -0.220 4.594 4.340 0.790 0.000 0.210 316 L C 2.426 179.362 176.870 0.110 0.000 1.076 316 L CA 1.469 56.293 54.840 -0.027 0.000 0.749 316 L CB -0.468 41.603 42.059 0.021 0.000 0.893 316 L HN 0.463 nan 8.230 nan 0.000 0.432 317 H N -1.706 117.374 119.070 0.016 0.000 2.470 317 H HA -0.025 5.006 4.556 0.792 0.000 0.289 317 H C 1.247 176.609 175.328 0.058 0.000 1.033 317 H CA -0.390 55.713 56.048 0.091 0.000 1.331 317 H CB 0.237 30.054 29.762 0.091 0.000 1.414 317 H HN 0.233 nan 8.280 nan 0.000 0.545 318 M N 2.425 122.079 119.600 0.089 0.000 2.252 318 M HA -0.017 4.936 4.480 0.790 0.000 0.348 318 M C -0.188 176.096 176.300 -0.028 0.000 1.334 318 M CA 0.044 55.357 55.300 0.020 0.000 1.071 318 M CB 0.640 33.222 32.600 -0.031 0.000 1.763 318 M HN 0.049 nan 8.290 nan 0.000 0.452 319 E N 5.224 125.424 120.200 -0.001 0.000 2.204 319 E HA 0.495 5.319 4.350 0.790 0.000 0.276 319 E C -1.561 175.024 176.600 -0.026 0.000 0.974 319 E CA -0.372 56.009 56.400 -0.031 0.000 0.815 319 E CB 1.047 30.736 29.700 -0.019 0.000 1.119 319 E HN 0.726 nan 8.360 nan 0.000 0.393 320 I N 5.988 126.535 120.570 -0.039 0.000 2.495 320 I HA 0.194 4.838 4.170 0.790 0.000 0.277 320 I C -0.234 175.865 176.117 -0.030 0.000 1.045 320 I CA -1.234 60.054 61.300 -0.020 0.000 1.135 320 I CB 1.267 39.262 38.000 -0.009 0.000 1.241 320 I HN 0.445 nan 8.210 nan 0.000 0.469 321 V N 3.569 123.466 119.914 -0.028 0.000 3.051 321 V HA 0.974 5.568 4.120 0.790 0.000 0.306 321 V C 0.604 176.682 176.094 -0.026 0.000 1.083 321 V CA 0.633 62.910 62.300 -0.037 0.000 1.104 321 V CB 0.893 32.695 31.823 -0.035 0.000 1.027 321 V HN 1.001 nan 8.190 nan 0.000 0.483 322 G N 2.560 111.342 108.800 -0.031 0.000 2.318 322 G HA2 0.012 4.446 3.960 0.790 0.000 0.367 322 G HA3 0.012 4.446 3.960 0.790 0.000 0.367 322 G C 0.014 174.902 174.900 -0.020 0.000 1.260 322 G CA 0.071 45.159 45.100 -0.021 0.000 1.055 322 G HN 1.155 nan 8.290 nan 0.000 0.484 323 T N 0.124 114.671 114.554 -0.012 0.000 2.458 323 T HA -0.120 4.704 4.350 0.790 0.000 0.220 323 T C 1.595 176.289 174.700 -0.010 0.000 1.428 323 T CA 1.819 63.913 62.100 -0.010 0.000 1.487 323 T CB -0.470 68.397 68.868 -0.003 0.000 0.919 323 T HN 0.769 nan 8.240 nan 0.000 0.379 324 Q N 2.004 121.802 119.800 -0.002 0.000 2.815 324 Q HA 0.322 5.136 4.340 0.790 0.000 0.235 324 Q C 0.306 176.306 176.000 0.000 0.000 1.354 324 Q CA -0.721 55.083 55.803 0.001 0.000 0.953 324 Q CB -0.534 28.210 28.738 0.011 0.000 1.613 324 Q HN 0.555 nan 8.270 nan 0.000 0.572 325 G N 1.850 110.642 108.800 -0.013 0.000 2.574 325 G HA2 0.325 4.759 3.960 0.790 0.000 0.248 325 G HA3 0.325 4.759 3.960 0.790 0.000 0.248 325 G C -1.121 173.764 174.900 -0.024 0.000 1.422 325 G CA -0.535 44.554 45.100 -0.019 0.000 1.051 325 G HN 0.444 nan 8.290 nan 0.000 0.560 326 K N 0.375 120.748 120.400 -0.044 0.000 2.571 326 K HA 0.314 5.108 4.320 0.790 0.000 0.252 326 K C -3.050 173.495 176.600 -0.091 0.000 0.956 326 K CA -1.463 54.788 56.287 -0.061 0.000 0.822 326 K CB 3.093 35.557 32.500 -0.060 0.000 1.286 326 K HN 0.286 nan 8.250 nan 0.000 0.439 327 P HA 0.171 nan 4.420 nan 0.000 0.276 327 P C -0.665 176.550 177.300 -0.142 0.000 1.244 327 P CA -0.391 62.615 63.100 -0.156 0.000 0.801 327 P CB 1.319 32.915 31.700 -0.173 0.000 1.006 328 A N 2.801 125.512 122.820 -0.182 0.000 2.386 328 A HA 0.511 5.305 4.320 0.790 0.000 0.248 328 A C 0.184 177.758 177.584 -0.018 0.000 1.082 328 A CA -0.227 51.758 52.037 -0.087 0.000 0.789 328 A CB -0.379 18.555 19.000 -0.111 0.000 1.025 328 A HN 0.516 nan 8.150 nan 0.000 0.490 329 I N 0.441 121.167 120.570 0.260 0.000 2.569 329 I HA 0.521 5.165 4.170 0.790 0.000 0.290 329 I C 0.111 176.495 176.117 0.444 0.000 1.088 329 I CA -0.344 61.152 61.300 0.328 0.000 1.047 329 I CB 2.155 40.218 38.000 0.105 0.000 1.237 329 I HN 0.706 nan 8.210 nan 0.000 0.421 330 A N 3.635 126.647 122.820 0.320 0.000 2.330 330 A HA 0.441 5.235 4.320 0.790 0.000 0.327 330 A C 0.225 177.891 177.584 0.136 0.000 1.155 330 A CA -0.345 51.756 52.037 0.108 0.000 0.803 330 A CB 0.609 19.450 19.000 -0.264 0.000 1.208 330 A HN 0.941 nan 8.150 nan 0.000 0.477 331 H N 1.348 120.487 119.070 0.115 0.000 2.333 331 H HA 0.003 5.032 4.556 0.788 0.000 0.302 331 H C 1.091 176.449 175.328 0.049 0.000 1.075 331 H CA 2.087 58.173 56.048 0.064 0.000 1.348 331 H CB 0.014 29.820 29.762 0.072 0.000 1.393 331 H HN 0.826 nan 8.280 nan 0.000 0.509 332 R N -1.332 119.344 120.500 0.294 0.000 3.785 332 R HA -0.191 4.623 4.340 0.790 0.000 0.476 332 R C -0.546 175.909 176.300 0.259 0.000 0.905 332 R CA 1.218 57.454 56.100 0.227 0.000 1.412 332 R CB -1.660 28.717 30.300 0.129 0.000 2.077 332 R HN 0.456 nan 8.270 nan 0.000 0.504 333 D N 0.292 120.962 120.400 0.451 0.000 3.007 333 D HA 0.125 5.238 4.640 0.790 0.000 0.363 333 D C -0.713 175.614 176.300 0.045 0.000 1.474 333 D CA -0.258 53.920 54.000 0.296 0.000 0.767 333 D CB 0.346 41.328 40.800 0.303 0.000 1.227 333 D HN 0.032 nan 8.370 nan 0.000 0.471 334 L N 2.244 123.348 121.223 -0.198 0.000 2.410 334 L HA 0.403 5.216 4.340 0.790 0.000 0.273 334 L C -0.275 176.359 176.870 -0.392 0.000 1.152 334 L CA 0.750 55.318 54.840 -0.455 0.000 0.855 334 L CB -0.054 41.822 42.059 -0.306 0.000 1.129 334 L HN 0.324 nan 8.230 nan 0.000 0.463 335 K N 1.228 121.374 120.400 -0.425 0.000 2.685 335 K HA 0.237 5.030 4.320 0.790 0.000 0.290 335 K C 0.319 176.790 176.600 -0.216 0.000 1.018 335 K CA -0.535 55.342 56.287 -0.684 0.000 0.860 335 K CB 0.455 32.290 32.500 -1.108 0.000 1.498 335 K HN 0.167 nan 8.250 nan 0.000 0.390 336 S N 0.242 115.941 115.700 -0.002 0.000 2.380 336 S HA -0.169 4.775 4.470 0.790 0.000 0.229 336 S C 1.133 175.821 174.600 0.148 0.000 1.043 336 S CA 1.805 60.132 58.200 0.212 0.000 1.038 336 S CB -0.353 63.143 63.200 0.494 0.000 0.872 336 S HN 0.529 nan 8.310 nan 0.000 0.456 337 K N 0.751 121.165 120.400 0.023 0.000 2.365 337 K HA 0.089 4.882 4.320 0.790 0.000 0.199 337 K C 0.564 177.166 176.600 0.002 0.000 1.045 337 K CA 0.640 56.913 56.287 -0.023 0.000 0.962 337 K CB -0.056 32.325 32.500 -0.198 0.000 0.759 337 K HN 0.187 nan 8.250 nan 0.000 0.469 338 N N 0.573 119.271 118.700 -0.004 0.000 2.251 338 N HA 0.170 5.384 4.740 0.790 0.000 0.217 338 N C -0.498 175.056 175.510 0.073 0.000 1.124 338 N CA 0.294 53.380 53.050 0.059 0.000 0.843 338 N CB 0.563 39.108 38.487 0.097 0.000 1.024 338 N HN 0.108 nan 8.380 nan 0.000 0.501 339 I N 0.947 121.552 120.570 0.058 0.000 2.498 339 I HA 0.352 4.996 4.170 0.790 0.000 0.290 339 I C -0.561 175.589 176.117 0.055 0.000 1.032 339 I CA -0.743 60.591 61.300 0.057 0.000 1.073 339 I CB 2.123 40.152 38.000 0.048 0.000 1.251 339 I HN -0.329 nan 8.210 nan 0.000 0.426 340 L N 6.033 127.274 121.223 0.030 0.000 2.334 340 L HA 0.632 5.446 4.340 0.790 0.000 0.273 340 L C -0.303 176.496 176.870 -0.119 0.000 1.013 340 L CA -1.144 53.691 54.840 -0.009 0.000 0.816 340 L CB 2.039 44.118 42.059 0.032 0.000 1.278 340 L HN 0.386 nan 8.230 nan 0.000 0.431 341 V N -0.317 119.505 119.914 -0.153 0.000 2.398 341 V HA 0.499 5.093 4.120 0.790 0.000 0.286 341 V C -0.071 175.905 176.094 -0.197 0.000 1.026 341 V CA -0.846 61.291 62.300 -0.272 0.000 0.868 341 V CB 1.021 32.488 31.823 -0.594 0.000 0.982 341 V HN 0.689 nan 8.190 nan 0.000 0.443 342 K N 3.065 123.316 120.400 -0.249 0.000 2.155 342 K HA 0.307 5.100 4.320 0.790 0.000 0.237 342 K C 0.876 177.478 176.600 0.004 0.000 1.040 342 K CA -0.600 55.576 56.287 -0.184 0.000 0.912 342 K CB 1.082 33.443 32.500 -0.231 0.000 1.137 342 K HN 0.731 nan 8.250 nan 0.000 0.498 343 K N 1.410 121.808 120.400 -0.003 0.000 2.032 343 K HA -0.173 4.620 4.320 0.790 0.000 0.209 343 K C 1.332 177.958 176.600 0.044 0.000 1.048 343 K CA 1.885 58.171 56.287 -0.001 0.000 0.927 343 K CB -0.145 32.341 32.500 -0.023 0.000 0.712 343 K HN 0.598 nan 8.250 nan 0.000 0.441 344 N N -0.097 118.603 118.700 0.001 0.000 2.567 344 N HA -0.052 5.162 4.740 0.790 0.000 0.195 344 N C 0.714 176.203 175.510 -0.035 0.000 1.242 344 N CA 1.130 54.172 53.050 -0.013 0.000 0.884 344 N CB 0.234 38.708 38.487 -0.023 0.000 1.007 344 N HN 0.426 nan 8.380 nan 0.000 0.450 345 G N 0.232 109.001 108.800 -0.052 0.000 2.143 345 G HA2 -0.296 4.138 3.960 0.790 0.000 0.248 345 G HA3 -0.296 4.138 3.960 0.790 0.000 0.248 345 G C 0.123 174.944 174.900 -0.132 0.000 0.991 345 G CA 0.774 45.809 45.100 -0.110 0.000 0.689 345 G HN 0.775 nan 8.290 nan 0.000 0.522 346 T N -2.824 111.654 114.554 -0.127 0.000 2.942 346 T HA 0.729 5.553 4.350 0.790 0.000 0.289 346 T C 0.471 175.084 174.700 -0.146 0.000 1.044 346 T CA -0.280 61.752 62.100 -0.114 0.000 1.023 346 T CB 2.502 71.323 68.868 -0.079 0.000 1.123 346 T HN 0.544 nan 8.240 nan 0.000 0.512 347 C N 0.902 120.138 119.300 -0.106 0.000 2.354 347 C HA 0.934 5.868 4.460 0.790 0.000 0.381 347 C C 0.437 175.386 174.990 -0.067 0.000 1.240 347 C CA -0.613 58.344 59.018 -0.101 0.000 2.089 347 C CB 0.530 28.243 27.740 -0.045 0.000 2.234 347 C HN 1.296 nan 8.230 nan 0.000 0.544 348 C N 0.791 120.062 119.300 -0.048 0.000 2.871 348 C HA 0.568 5.502 4.460 0.790 0.000 0.378 348 C C -0.834 174.200 174.990 0.073 0.000 1.052 348 C CA -0.803 58.230 59.018 0.024 0.000 1.250 348 C CB -0.887 26.855 27.740 0.004 0.000 1.689 348 C HN 0.719 nan 8.230 nan 0.000 0.506 349 I N 2.915 123.550 120.570 0.109 0.000 2.754 349 I HA 0.511 5.155 4.170 0.790 0.000 0.285 349 I C 0.869 177.112 176.117 0.210 0.000 1.166 349 I CA 0.906 62.287 61.300 0.135 0.000 1.417 349 I CB 0.400 38.480 38.000 0.134 0.000 1.382 349 I HN 1.141 nan 8.210 nan 0.000 0.588 350 A N 3.913 126.882 122.820 0.249 0.000 2.504 350 A HA 0.542 5.336 4.320 0.790 0.000 0.285 350 A C -0.490 177.289 177.584 0.325 0.000 1.261 350 A CA -0.541 51.680 52.037 0.307 0.000 0.741 350 A CB 0.894 20.054 19.000 0.267 0.000 1.327 350 A HN 0.795 nan 8.150 nan 0.000 0.441 351 D N -0.374 120.219 120.400 0.323 0.000 2.812 351 D HA -0.125 4.989 4.640 0.790 0.000 0.237 351 D C 0.022 176.364 176.300 0.070 0.000 1.162 351 D CA 0.765 54.934 54.000 0.281 0.000 0.740 351 D CB -0.875 40.109 40.800 0.307 0.000 1.000 351 D HN 0.470 nan 8.370 nan 0.000 0.416 352 L N -0.306 120.866 121.223 -0.085 0.000 2.653 352 L HA 0.145 4.958 4.340 0.790 0.000 0.232 352 L C 2.498 179.204 176.870 -0.275 0.000 1.169 352 L CA 0.343 54.943 54.840 -0.400 0.000 0.951 352 L CB 0.160 41.861 42.059 -0.597 0.000 1.181 352 L HN 0.262 nan 8.230 nan 0.000 0.460 353 G N 0.587 109.335 108.800 -0.088 0.000 2.450 353 G HA2 -0.185 4.249 3.960 0.790 0.000 0.220 353 G HA3 -0.185 4.249 3.960 0.790 0.000 0.220 353 G C 1.352 176.183 174.900 -0.114 0.000 1.130 353 G CA 0.536 45.606 45.100 -0.051 0.000 0.760 353 G HN 0.386 nan 8.290 nan 0.000 0.557 354 L N 0.613 121.752 121.223 -0.140 0.000 2.667 354 L HA 0.404 5.218 4.340 0.790 0.000 0.232 354 L C 1.641 178.431 176.870 -0.133 0.000 1.138 354 L CA -0.531 54.241 54.840 -0.113 0.000 0.921 354 L CB 0.014 42.040 42.059 -0.054 0.000 1.180 354 L HN 0.207 nan 8.230 nan 0.000 0.487 355 A N 0.959 123.657 122.820 -0.202 0.000 2.429 355 A HA 0.390 5.184 4.320 0.790 0.000 0.242 355 A C 0.022 177.524 177.584 -0.137 0.000 1.088 355 A CA -0.003 51.927 52.037 -0.178 0.000 0.784 355 A CB 0.374 19.242 19.000 -0.220 0.000 1.038 355 A HN 0.108 nan 8.150 nan 0.000 0.501 356 V N -0.700 119.148 119.914 -0.109 0.000 2.638 356 V HA 0.739 5.333 4.120 0.790 0.000 0.306 356 V C -0.323 175.817 176.094 0.076 0.000 1.052 356 V CA -1.075 61.163 62.300 -0.103 0.000 0.885 356 V CB 1.541 33.157 31.823 -0.344 0.000 0.999 356 V HN 0.966 nan 8.190 nan 0.000 0.424 357 R N 3.079 123.581 120.500 0.004 0.000 2.346 357 R HA 0.412 5.226 4.340 0.790 0.000 0.311 357 R C -0.973 175.230 176.300 -0.162 0.000 0.983 357 R CA -0.473 55.590 56.100 -0.061 0.000 0.880 357 R CB 1.074 31.312 30.300 -0.102 0.000 1.100 357 R HN 1.117 nan 8.270 nan 0.000 0.453 358 H N 3.793 122.476 119.070 -0.645 0.000 2.604 358 H HA 0.114 5.144 4.556 0.789 0.000 0.306 358 H C -0.989 174.082 175.328 -0.428 0.000 1.075 358 H CA -0.344 55.239 56.048 -0.774 0.000 1.357 358 H CB 1.085 29.808 29.762 -1.732 0.000 1.426 358 H HN 0.497 nan 8.280 nan 0.000 0.470 359 D N 3.955 123.990 120.400 -0.608 0.000 2.494 359 D HA -0.026 5.087 4.640 0.790 0.000 0.217 359 D C 1.403 177.304 176.300 -0.665 0.000 1.153 359 D CA 0.044 53.749 54.000 -0.492 0.000 0.954 359 D CB 0.893 41.537 40.800 -0.259 0.000 1.034 359 D HN 0.735 nan 8.370 nan 0.000 0.518 360 S N 2.023 117.304 115.700 -0.699 0.000 2.374 360 S HA -0.271 4.673 4.470 0.790 0.000 0.227 360 S C 2.113 176.559 174.600 -0.257 0.000 1.037 360 S CA 1.119 59.027 58.200 -0.488 0.000 1.024 360 S CB -0.109 62.927 63.200 -0.274 0.000 0.861 360 S HN 0.405 nan 8.310 nan 0.000 0.456 361 A N 2.028 124.725 122.820 -0.204 0.000 1.903 361 A HA -0.131 4.662 4.320 0.790 0.000 0.219 361 A C 2.501 180.018 177.584 -0.112 0.000 1.191 361 A CA 2.619 54.580 52.037 -0.127 0.000 0.638 361 A CB -1.588 17.348 19.000 -0.108 0.000 0.823 361 A HN 0.975 nan 8.150 nan 0.000 0.451 362 T N -4.820 109.653 114.554 -0.134 0.000 3.134 362 T HA 0.249 5.073 4.350 0.790 0.000 0.260 362 T C 0.395 175.043 174.700 -0.086 0.000 1.027 362 T CA 0.795 62.840 62.100 -0.091 0.000 0.913 362 T CB 0.240 69.066 68.868 -0.072 0.000 1.046 362 T HN 0.449 nan 8.240 nan 0.000 0.553 363 D N 2.254 122.569 120.400 -0.141 0.000 2.792 363 D HA -0.171 4.942 4.640 0.790 0.000 0.231 363 D C 0.280 176.613 176.300 0.056 0.000 1.160 363 D CA 1.555 55.538 54.000 -0.028 0.000 0.697 363 D CB -1.293 39.530 40.800 0.038 0.000 1.070 363 D HN 0.802 nan 8.370 nan 0.000 0.426 364 T N -2.368 112.164 114.554 -0.038 0.000 2.922 364 T HA 0.747 5.571 4.350 0.790 0.000 0.281 364 T C 0.805 175.552 174.700 0.077 0.000 1.005 364 T CA -0.953 61.167 62.100 0.034 0.000 0.982 364 T CB 1.922 70.785 68.868 -0.009 0.000 1.158 364 T HN 0.147 nan 8.240 nan 0.000 0.566 365 I N 1.354 121.978 120.570 0.090 0.000 2.447 365 I HA 0.258 4.902 4.170 0.790 0.000 0.287 365 I C -0.762 175.361 176.117 0.012 0.000 1.023 365 I CA -0.894 60.457 61.300 0.085 0.000 1.083 365 I CB 1.797 39.886 38.000 0.147 0.000 1.245 365 I HN 0.813 nan 8.210 nan 0.000 0.434 366 D N 8.334 128.717 120.400 -0.028 0.000 2.398 366 D HA 0.197 5.311 4.640 0.790 0.000 0.250 366 D C 0.200 176.476 176.300 -0.040 0.000 1.287 366 D CA -0.089 53.888 54.000 -0.038 0.000 0.992 366 D CB 0.256 41.021 40.800 -0.060 0.000 1.071 366 D HN 0.275 nan 8.370 nan 0.000 0.514 367 I N 1.777 122.332 120.570 -0.025 0.000 3.045 367 I HA 0.149 4.793 4.170 0.790 0.000 0.288 367 I C 1.010 177.109 176.117 -0.031 0.000 1.238 367 I CA -0.557 60.724 61.300 -0.032 0.000 1.396 367 I CB 0.493 38.492 38.000 -0.002 0.000 1.355 367 I HN 0.442 nan 8.210 nan 0.000 0.601 368 A N 6.164 128.961 122.820 -0.038 0.000 2.301 368 A HA 0.587 5.381 4.320 0.790 0.000 0.312 368 A C -2.162 175.422 177.584 0.000 0.000 1.182 368 A CA -1.302 50.718 52.037 -0.028 0.000 0.826 368 A CB 0.149 19.117 19.000 -0.053 0.000 1.134 368 A HN 0.576 nan 8.150 nan 0.000 0.501 369 P HA 0.221 nan 4.420 nan 0.000 0.251 369 P C -1.144 176.181 177.300 0.041 0.000 1.718 369 P CA -0.097 63.022 63.100 0.032 0.000 1.119 369 P CB 0.170 31.894 31.700 0.041 0.000 1.762 370 N N 2.086 120.813 118.700 0.046 0.000 3.106 370 N HA 0.082 5.296 4.740 0.790 0.000 0.253 370 N C -1.537 174.044 175.510 0.119 0.000 1.506 370 N CA -0.432 52.655 53.050 0.062 0.000 0.876 370 N CB 1.244 39.739 38.487 0.013 0.000 1.452 370 N HN 0.217 nan 8.380 nan 0.000 0.542 371 H N 0.447 119.518 119.070 0.002 0.000 2.551 371 H HA 0.435 5.465 4.556 0.790 0.000 0.238 371 H C -0.987 174.348 175.328 0.011 0.000 1.345 371 H CA -0.265 55.789 56.048 0.011 0.000 1.105 371 H CB -0.147 29.627 29.762 0.019 0.000 1.805 371 H HN 0.617 nan 8.280 nan 0.000 0.553 372 R N 0.490 120.930 120.500 -0.101 0.000 2.808 372 R HA 0.369 5.183 4.340 0.790 0.000 0.254 372 R C -1.941 174.325 176.300 -0.057 0.000 1.145 372 R CA -0.643 55.383 56.100 -0.123 0.000 1.066 372 R CB 0.129 30.380 30.300 -0.082 0.000 1.268 372 R HN 0.067 nan 8.270 nan 0.000 0.447 373 V N 2.340 122.235 119.914 -0.032 0.000 4.410 373 V HA 0.679 5.272 4.120 0.790 0.000 0.268 373 V C 0.754 176.876 176.094 0.047 0.000 1.081 373 V CA 0.752 63.060 62.300 0.013 0.000 0.733 373 V CB 0.986 32.823 31.823 0.024 0.000 1.170 373 V HN 0.912 nan 8.190 nan 0.000 0.374 374 G N -0.475 108.372 108.800 0.079 0.000 2.583 374 G HA2 0.419 4.853 3.960 0.790 0.000 0.280 374 G HA3 0.419 4.853 3.960 0.790 0.000 0.280 374 G C -0.523 174.454 174.900 0.129 0.000 1.376 374 G CA -0.167 45.005 45.100 0.119 0.000 1.043 374 G HN 0.711 nan 8.290 nan 0.000 0.538 375 T N 0.663 115.311 114.554 0.157 0.000 2.779 375 T HA 0.162 4.986 4.350 0.790 0.000 0.296 375 T C 1.301 176.114 174.700 0.188 0.000 0.938 375 T CA -0.048 62.157 62.100 0.174 0.000 1.119 375 T CB 1.375 70.361 68.868 0.196 0.000 0.891 375 T HN 0.459 nan 8.240 nan 0.000 0.526 376 K N 2.271 122.749 120.400 0.130 0.000 2.147 376 K HA -0.093 4.701 4.320 0.790 0.000 0.205 376 K C 2.356 179.004 176.600 0.081 0.000 1.049 376 K CA 0.846 57.182 56.287 0.082 0.000 0.936 376 K CB 0.063 32.583 32.500 0.033 0.000 0.722 376 K HN 0.370 nan 8.250 nan 0.000 0.446 377 R N -0.081 120.497 120.500 0.130 0.000 2.152 377 R HA -0.129 4.685 4.340 0.790 0.000 0.232 377 R C 0.922 177.263 176.300 0.068 0.000 1.117 377 R CA 1.382 57.521 56.100 0.065 0.000 0.981 377 R CB 0.073 30.419 30.300 0.078 0.000 0.870 377 R HN 0.243 nan 8.270 nan 0.000 0.451 378 Y N -0.699 119.701 120.300 0.167 0.000 2.458 378 Y HA 0.262 5.286 4.550 0.790 0.000 0.256 378 Y C 0.245 176.318 175.900 0.288 0.000 1.159 378 Y CA -0.311 57.941 58.100 0.253 0.000 1.261 378 Y CB 0.292 38.870 38.460 0.197 0.000 1.119 378 Y HN -0.093 nan 8.280 nan 0.000 0.524 379 M N 1.147 120.900 119.600 0.256 0.000 2.269 379 M HA 0.156 5.110 4.480 0.790 0.000 0.350 379 M C 0.770 176.988 176.300 -0.137 0.000 1.429 379 M CA -0.044 55.310 55.300 0.089 0.000 1.063 379 M CB 0.354 32.962 32.600 0.013 0.000 1.841 379 M HN 0.246 nan 8.290 nan 0.000 0.455 380 A N 5.956 128.604 122.820 -0.287 0.000 2.429 380 A HA 0.231 5.025 4.320 0.790 0.000 0.242 380 A C -1.670 175.583 177.584 -0.551 0.000 1.088 380 A CA -1.156 50.373 52.037 -0.847 0.000 0.784 380 A CB -0.439 18.300 19.000 -0.434 0.000 1.038 380 A HN 0.627 nan 8.150 nan 0.000 0.501 381 P HA -0.192 nan 4.420 nan 0.000 0.214 381 P C 0.730 177.907 177.300 -0.204 0.000 1.163 381 P CA 1.919 64.838 63.100 -0.301 0.000 0.889 381 P CB -0.016 31.554 31.700 -0.217 0.000 0.790 382 E N -0.811 119.280 120.200 -0.183 0.000 2.267 382 E HA -0.102 4.722 4.350 0.790 0.000 0.197 382 E C 1.793 178.309 176.600 -0.139 0.000 0.998 382 E CA 0.765 57.078 56.400 -0.144 0.000 0.830 382 E CB -1.260 28.355 29.700 -0.142 0.000 0.751 382 E HN 0.143 nan 8.360 nan 0.000 0.491 383 V N 0.362 120.186 119.914 -0.150 0.000 2.599 383 V HA -0.062 4.531 4.120 0.790 0.000 0.245 383 V C 2.027 178.063 176.094 -0.097 0.000 1.046 383 V CA 0.832 63.065 62.300 -0.111 0.000 1.065 383 V CB -0.282 31.488 31.823 -0.089 0.000 0.703 383 V HN 0.243 nan 8.190 nan 0.000 0.464 384 L N 1.164 122.312 121.223 -0.125 0.000 2.093 384 L HA -0.130 4.684 4.340 0.790 0.000 0.208 384 L C 1.999 178.813 176.870 -0.094 0.000 1.085 384 L CA 1.847 56.620 54.840 -0.111 0.000 0.755 384 L CB -0.564 41.407 42.059 -0.147 0.000 0.904 384 L HN 0.574 nan 8.230 nan 0.000 0.435 385 D N -2.412 117.929 120.400 -0.098 0.000 2.328 385 D HA -0.067 5.047 4.640 0.790 0.000 0.221 385 D C 0.476 176.735 176.300 -0.069 0.000 1.072 385 D CA -0.029 53.923 54.000 -0.080 0.000 0.850 385 D CB -0.211 40.541 40.800 -0.080 0.000 0.922 385 D HN 0.141 nan 8.370 nan 0.000 0.516 386 D N -0.552 119.805 120.400 -0.070 0.000 2.772 386 D HA -0.220 4.894 4.640 0.790 0.000 0.233 386 D C 0.677 176.938 176.300 -0.064 0.000 1.143 386 D CA 1.198 55.162 54.000 -0.060 0.000 0.700 386 D CB -1.206 39.568 40.800 -0.043 0.000 1.076 386 D HN 0.305 nan 8.370 nan 0.000 0.430 387 S N -1.150 114.503 115.700 -0.080 0.000 2.511 387 S HA 0.121 5.064 4.470 0.790 0.000 0.214 387 S C 1.073 175.612 174.600 -0.102 0.000 0.997 387 S CA -0.427 57.724 58.200 -0.081 0.000 0.908 387 S CB 0.083 63.236 63.200 -0.079 0.000 0.803 387 S HN 0.523 nan 8.310 nan 0.000 0.504 388 I N 2.953 123.449 120.570 -0.123 0.000 2.815 388 I HA 0.026 4.670 4.170 0.790 0.000 0.291 388 I C 0.200 176.220 176.117 -0.162 0.000 1.209 388 I CA 0.205 61.403 61.300 -0.170 0.000 1.431 388 I CB 0.448 38.316 38.000 -0.220 0.000 1.351 388 I HN 0.346 nan 8.210 nan 0.000 0.585 389 N N 7.101 125.688 118.700 -0.187 0.000 2.918 389 N HA 0.179 5.393 4.740 0.790 0.000 0.247 389 N C 0.574 175.995 175.510 -0.148 0.000 1.117 389 N CA -0.527 52.440 53.050 -0.138 0.000 1.005 389 N CB 0.499 38.884 38.487 -0.170 0.000 1.297 389 N HN 0.726 nan 8.380 nan 0.000 0.513 390 M N 1.402 120.932 119.600 -0.118 0.000 2.763 390 M HA -0.120 4.834 4.480 0.790 0.000 0.244 390 M C 1.795 178.244 176.300 0.248 0.000 1.065 390 M CA 1.100 56.377 55.300 -0.039 0.000 1.070 390 M CB -0.018 32.674 32.600 0.153 0.000 1.494 390 M HN 0.426 nan 8.290 nan 0.000 0.546 391 K N -0.901 119.610 120.400 0.186 0.000 2.354 391 K HA 0.021 4.815 4.320 0.790 0.000 0.194 391 K C -0.481 176.300 176.600 0.301 0.000 1.038 391 K CA 0.254 56.694 56.287 0.255 0.000 1.052 391 K CB 0.512 33.137 32.500 0.209 0.000 0.861 391 K HN 0.200 nan 8.250 nan 0.000 0.535 392 H N -0.482 118.632 119.070 0.073 0.000 2.541 392 H HA 0.104 5.133 4.556 0.789 0.000 0.316 392 H C 0.020 175.393 175.328 0.074 0.000 1.043 392 H CA -0.621 55.455 56.048 0.047 0.000 1.232 392 H CB 1.003 30.746 29.762 -0.030 0.000 1.406 392 H HN -0.019 nan 8.280 nan 0.000 0.469 393 F N 2.303 122.234 119.950 -0.032 0.000 2.161 393 F HA -0.204 4.796 4.527 0.789 0.000 0.300 393 F C 1.955 177.765 175.800 0.018 0.000 1.089 393 F CA 1.489 59.499 58.000 0.017 0.000 1.282 393 F CB 0.323 38.980 39.000 -0.572 0.000 1.010 393 F HN 0.565 nan 8.300 nan 0.000 0.485 394 E N 0.006 120.192 120.200 -0.022 0.000 2.130 394 E HA -0.193 4.631 4.350 0.790 0.000 0.196 394 E C 2.397 178.885 176.600 -0.188 0.000 0.998 394 E CA 1.396 57.744 56.400 -0.087 0.000 0.806 394 E CB -0.593 29.106 29.700 -0.002 0.000 0.738 394 E HN 0.366 nan 8.360 nan 0.000 0.459 395 S N 0.339 115.901 115.700 -0.230 0.000 2.383 395 S HA -0.121 4.823 4.470 0.790 0.000 0.229 395 S C 1.695 176.030 174.600 -0.441 0.000 1.030 395 S CA 0.892 58.885 58.200 -0.345 0.000 1.002 395 S CB -0.305 62.629 63.200 -0.444 0.000 0.829 395 S HN 0.203 nan 8.310 nan 0.000 0.467 396 F N 1.882 121.629 119.950 -0.338 0.000 2.146 396 F HA 0.005 5.005 4.527 0.789 0.000 0.298 396 F C 2.256 177.832 175.800 -0.373 0.000 1.096 396 F CA 0.845 58.620 58.000 -0.375 0.000 1.275 396 F CB -0.395 38.248 39.000 -0.595 0.000 1.008 396 F HN 0.087 nan 8.300 nan 0.000 0.480 397 K N 0.095 120.265 120.400 -0.383 0.000 2.097 397 K HA -0.109 4.684 4.320 0.790 0.000 0.205 397 K C 2.105 178.630 176.600 -0.126 0.000 1.050 397 K CA 1.154 57.157 56.287 -0.472 0.000 0.938 397 K CB -0.281 31.831 32.500 -0.647 0.000 0.718 397 K HN 0.236 nan 8.250 nan 0.000 0.442 398 R N 0.606 121.044 120.500 -0.104 0.000 2.115 398 R HA -0.047 4.766 4.340 0.790 0.000 0.230 398 R C 2.342 178.672 176.300 0.050 0.000 1.111 398 R CA 1.145 57.240 56.100 -0.008 0.000 0.976 398 R CB -0.260 30.020 30.300 -0.033 0.000 0.870 398 R HN 0.181 nan 8.270 nan 0.000 0.445 399 A N 1.101 123.927 122.820 0.010 0.000 1.929 399 A HA -0.136 4.658 4.320 0.790 0.000 0.216 399 A C 1.428 179.117 177.584 0.175 0.000 1.176 399 A CA 1.367 53.447 52.037 0.071 0.000 0.628 399 A CB -0.195 18.808 19.000 0.006 0.000 0.816 399 A HN 0.102 nan 8.150 nan 0.000 0.444 400 D N 0.234 120.727 120.400 0.155 0.000 2.123 400 D HA -0.142 4.971 4.640 0.790 0.000 0.196 400 D C 1.849 178.252 176.300 0.173 0.000 0.992 400 D CA 0.997 55.117 54.000 0.199 0.000 0.833 400 D CB -0.193 40.799 40.800 0.319 0.000 0.954 400 D HN 0.317 nan 8.370 nan 0.000 0.455 401 I N 0.301 120.975 120.570 0.173 0.000 2.179 401 I HA -0.269 4.375 4.170 0.790 0.000 0.242 401 I C 2.351 178.533 176.117 0.108 0.000 1.088 401 I CA 0.992 62.354 61.300 0.104 0.000 1.357 401 I CB -1.348 36.718 38.000 0.110 0.000 1.051 401 I HN 0.112 nan 8.210 nan 0.000 0.409 402 Y N 2.268 122.631 120.300 0.105 0.000 2.165 402 Y HA -0.232 4.792 4.550 0.791 0.000 0.286 402 Y C 2.532 178.585 175.900 0.254 0.000 1.155 402 Y CA 1.958 60.183 58.100 0.208 0.000 1.164 402 Y CB -0.382 38.189 38.460 0.185 0.000 0.978 402 Y HN 0.103 nan 8.280 nan 0.000 0.513 403 A N 0.586 123.584 122.820 0.296 0.000 1.930 403 A HA -0.201 4.593 4.320 0.790 0.000 0.217 403 A C 2.469 180.135 177.584 0.137 0.000 1.175 403 A CA 1.743 53.941 52.037 0.269 0.000 0.627 403 A CB -0.877 18.306 19.000 0.304 0.000 0.815 403 A HN 0.686 nan 8.150 nan 0.000 0.443 404 M N -0.324 119.268 119.600 -0.014 0.000 2.229 404 M HA -0.046 4.907 4.480 0.790 0.000 0.264 404 M C 1.980 178.040 176.300 -0.401 0.000 1.063 404 M CA 1.509 56.686 55.300 -0.205 0.000 1.114 404 M CB -0.293 32.100 32.600 -0.345 0.000 1.387 404 M HN 0.412 nan 8.290 nan 0.000 0.420 405 G N 0.732 109.352 108.800 -0.299 0.000 2.422 405 G HA2 -0.176 4.258 3.960 0.790 0.000 0.218 405 G HA3 -0.176 4.258 3.960 0.790 0.000 0.218 405 G C 1.378 176.427 174.900 0.248 0.000 1.146 405 G CA 0.714 45.638 45.100 -0.293 0.000 0.769 405 G HN 0.459 nan 8.290 nan 0.000 0.547 406 L N 0.286 121.747 121.223 0.397 0.000 2.046 406 L HA -0.090 4.724 4.340 0.790 0.000 0.208 406 L C 2.940 180.109 176.870 0.499 0.000 1.077 406 L CA 0.524 55.596 54.840 0.387 0.000 0.747 406 L CB -0.631 41.460 42.059 0.053 0.000 0.896 406 L HN 0.072 nan 8.230 nan 0.000 0.432 407 V N -0.670 119.505 119.914 0.435 0.000 2.490 407 V HA -0.256 4.338 4.120 0.790 0.000 0.250 407 V C 2.348 178.759 176.094 0.529 0.000 1.061 407 V CA 1.557 64.135 62.300 0.464 0.000 1.064 407 V CB -0.612 31.419 31.823 0.346 0.000 0.670 407 V HN 0.228 nan 8.190 nan 0.000 0.461 408 F N -1.114 118.961 119.950 0.208 0.000 2.206 408 F HA -0.086 4.914 4.527 0.787 0.000 0.298 408 F C 2.123 178.010 175.800 0.146 0.000 1.090 408 F CA 0.610 58.671 58.000 0.103 0.000 1.323 408 F CB -1.076 37.935 39.000 0.019 0.000 1.028 408 F HN 0.303 nan 8.300 nan 0.000 0.492 409 W N 1.708 123.215 121.300 0.344 0.000 2.358 409 W HA -0.187 4.947 4.660 0.790 0.000 0.303 409 W C 2.206 178.884 176.519 0.265 0.000 1.208 409 W CA 2.162 59.728 57.345 0.369 0.000 1.274 409 W CB -0.375 29.369 29.460 0.474 0.000 1.138 409 W HN 0.085 nan 8.180 nan 0.000 0.515 410 E N 0.024 120.434 120.200 0.350 0.000 2.077 410 E HA -0.243 4.581 4.350 0.790 0.000 0.193 410 E C 2.119 178.705 176.600 -0.025 0.000 0.989 410 E CA 1.844 58.291 56.400 0.077 0.000 0.800 410 E CB -0.477 29.428 29.700 0.342 0.000 0.746 410 E HN 0.385 nan 8.360 nan 0.000 0.452 411 I N 1.174 121.774 120.570 0.050 0.000 2.163 411 I HA -0.234 4.410 4.170 0.790 0.000 0.240 411 I C 2.599 178.602 176.117 -0.190 0.000 1.081 411 I CA 0.944 62.223 61.300 -0.035 0.000 1.353 411 I CB -0.357 37.617 38.000 -0.044 0.000 1.054 411 I HN 0.061 nan 8.210 nan 0.000 0.407 412 A N 0.530 123.159 122.820 -0.319 0.000 1.978 412 A HA -0.235 4.559 4.320 0.790 0.000 0.220 412 A C 2.398 179.665 177.584 -0.529 0.000 1.170 412 A CA 1.534 53.197 52.037 -0.624 0.000 0.636 412 A CB -0.678 17.658 19.000 -1.108 0.000 0.810 412 A HN 0.317 nan 8.150 nan 0.000 0.448 413 R N -0.880 119.449 120.500 -0.286 0.000 2.152 413 R HA -0.028 4.785 4.340 0.790 0.000 0.232 413 R C 1.692 177.958 176.300 -0.057 0.000 1.117 413 R CA 0.923 56.996 56.100 -0.046 0.000 0.981 413 R CB -0.060 29.992 30.300 -0.412 0.000 0.870 413 R HN 0.385 nan 8.270 nan 0.000 0.451 414 R N -0.755 119.668 120.500 -0.129 0.000 2.317 414 R HA 0.055 4.869 4.340 0.790 0.000 0.208 414 R C 0.398 176.615 176.300 -0.139 0.000 0.914 414 R CA -0.003 56.025 56.100 -0.120 0.000 1.060 414 R CB -0.090 30.143 30.300 -0.111 0.000 1.015 414 R HN 0.114 nan 8.270 nan 0.000 0.498 415 C N 2.500 121.710 119.300 -0.149 0.000 2.663 415 C HA 0.192 5.126 4.460 0.790 0.000 0.398 415 C C 0.906 175.863 174.990 -0.055 0.000 1.356 415 C CA -0.124 58.804 59.018 -0.149 0.000 1.629 415 C CB -0.714 26.881 27.740 -0.242 0.000 2.402 415 C HN 0.257 nan 8.230 nan 0.000 0.598 416 S N 6.316 121.990 115.700 -0.043 0.000 2.422 416 S HA 0.710 5.653 4.470 0.790 0.000 0.308 416 S C -0.581 174.042 174.600 0.038 0.000 1.097 416 S CA -0.548 57.695 58.200 0.072 0.000 1.099 416 S CB 0.010 63.252 63.200 0.070 0.000 0.976 416 S HN 0.717 nan 8.310 nan 0.000 0.471 417 I N 3.424 124.024 120.570 0.050 0.000 2.545 417 I HA 0.462 5.106 4.170 0.790 0.000 0.292 417 I C 1.155 177.288 176.117 0.026 0.000 1.040 417 I CA -0.816 60.495 61.300 0.019 0.000 1.068 417 I CB 1.812 39.814 38.000 0.003 0.000 1.251 417 I HN 0.835 nan 8.210 nan 0.000 0.424 418 G N 3.798 112.606 108.800 0.014 0.000 2.212 418 G HA2 -0.198 4.236 3.960 0.790 0.000 0.267 418 G HA3 -0.198 4.236 3.960 0.790 0.000 0.267 418 G C 1.042 175.949 174.900 0.011 0.000 1.002 418 G CA 0.793 45.898 45.100 0.009 0.000 0.729 418 G HN 1.679 nan 8.290 nan 0.000 0.517 419 G N -1.209 107.611 108.800 0.033 0.000 2.179 419 G HA2 -0.241 4.193 3.960 0.790 0.000 0.260 419 G HA3 -0.241 4.193 3.960 0.790 0.000 0.260 419 G C 0.472 175.364 174.900 -0.014 0.000 0.977 419 G CA 0.716 45.843 45.100 0.044 0.000 0.641 419 G HN 1.862 nan 8.290 nan 0.000 0.533 420 I N 2.311 122.873 120.570 -0.013 0.000 2.339 420 I HA 0.701 5.345 4.170 0.790 0.000 0.290 420 I C 0.305 176.407 176.117 -0.026 0.000 0.994 420 I CA -0.886 60.355 61.300 -0.099 0.000 1.191 420 I CB 0.500 38.474 38.000 -0.044 0.000 1.343 420 I HN 0.413 nan 8.210 nan 0.000 0.458 421 H N 3.920 122.997 119.070 0.011 0.000 2.948 421 H HA 0.539 5.573 4.556 0.796 0.000 0.315 421 H C -1.650 173.679 175.328 0.001 0.000 1.360 421 H CA -1.035 55.022 56.048 0.015 0.000 1.125 421 H CB 1.087 30.837 29.762 -0.021 0.000 1.844 421 H HN 0.386 nan 8.280 nan 0.000 0.529 422 E N 0.676 120.967 120.200 0.152 0.000 2.232 422 E HA 0.211 5.035 4.350 0.790 0.000 0.264 422 E C -0.594 176.055 176.600 0.081 0.000 0.973 422 E CA -0.621 55.806 56.400 0.045 0.000 0.849 422 E CB 0.957 30.640 29.700 -0.027 0.000 1.198 422 E HN 0.414 nan 8.360 nan 0.000 0.407 423 D N 0.309 120.710 120.400 0.001 0.000 2.371 423 D HA -0.039 5.075 4.640 0.790 0.000 0.242 423 D C -0.283 175.950 176.300 -0.112 0.000 1.218 423 D CA -0.043 53.952 54.000 -0.008 0.000 0.945 423 D CB 0.196 40.980 40.800 -0.027 0.000 1.137 423 D HN 0.358 nan 8.370 nan 0.000 0.464 424 Y N 0.355 120.567 120.300 -0.147 0.000 2.425 424 Y HA 0.137 5.166 4.550 0.798 0.000 0.331 424 Y C -0.299 175.485 175.900 -0.192 0.000 1.157 424 Y CA 0.473 58.465 58.100 -0.180 0.000 1.372 424 Y CB 0.505 38.840 38.460 -0.209 0.000 1.253 424 Y HN 0.067 nan 8.280 nan 0.000 0.536 425 Q N 5.477 124.508 119.800 -1.281 0.000 2.391 425 Q HA 0.356 5.170 4.340 0.790 0.000 0.279 425 Q C -1.313 174.346 176.000 -0.568 0.000 1.028 425 Q CA -0.834 54.483 55.803 -0.810 0.000 0.836 425 Q CB 2.497 30.599 28.738 -1.060 0.000 1.414 425 Q HN 0.846 nan 8.270 nan 0.000 0.397 426 L N 2.067 123.287 121.223 -0.005 0.000 2.456 426 L HA 0.405 5.218 4.340 0.790 0.000 0.257 426 L C -2.033 174.980 176.870 0.237 0.000 1.162 426 L CA -1.638 53.356 54.840 0.257 0.000 0.808 426 L CB 0.401 42.672 42.059 0.353 0.000 1.136 426 L HN 0.271 nan 8.230 nan 0.000 0.466 427 P HA 0.039 nan 4.420 nan 0.000 0.268 427 P C -1.085 176.035 177.300 -0.301 0.000 1.204 427 P CA 0.278 63.085 63.100 -0.489 0.000 0.768 427 P CB 0.145 31.456 31.700 -0.649 0.000 0.842 428 Y N 0.387 120.477 120.300 -0.350 0.000 4.668 428 Y HA -0.287 4.737 4.550 0.790 0.000 0.234 428 Y C 1.346 177.150 175.900 -0.159 0.000 1.056 428 Y CA 0.794 58.726 58.100 -0.281 0.000 2.025 428 Y CB -3.420 34.882 38.460 -0.263 0.000 1.613 428 Y HN 0.497 nan 8.280 nan 0.000 0.653 429 Y N 0.472 120.766 120.300 -0.010 0.000 2.384 429 Y HA -0.099 4.927 4.550 0.793 0.000 0.289 429 Y C 1.702 177.622 175.900 0.033 0.000 1.152 429 Y CA 1.416 59.542 58.100 0.045 0.000 1.258 429 Y CB -0.469 38.037 38.460 0.077 0.000 0.979 429 Y HN 0.357 nan 8.280 nan 0.000 0.549 430 D N -0.206 119.661 120.400 -0.890 0.000 2.339 430 D HA 0.025 5.139 4.640 0.790 0.000 0.217 430 D C 1.094 177.214 176.300 -0.301 0.000 1.050 430 D CA 0.350 53.935 54.000 -0.692 0.000 0.856 430 D CB -0.259 40.006 40.800 -0.891 0.000 0.922 430 D HN 0.564 nan 8.370 nan 0.000 0.518 431 L N -0.259 120.851 121.223 -0.189 0.000 3.128 431 L HA 0.202 5.015 4.340 0.790 0.000 0.277 431 L C -0.027 176.794 176.870 -0.082 0.000 1.171 431 L CA -0.189 54.584 54.840 -0.111 0.000 1.008 431 L CB 1.481 43.492 42.059 -0.079 0.000 1.442 431 L HN -0.053 nan 8.230 nan 0.000 0.584 432 V N -4.461 115.421 119.914 -0.054 0.000 3.049 432 V HA 0.696 5.289 4.120 0.790 0.000 0.309 432 V C -2.797 173.297 176.094 -0.001 0.000 1.148 432 V CA -1.866 60.409 62.300 -0.041 0.000 0.990 432 V CB 1.450 33.234 31.823 -0.065 0.000 1.039 432 V HN -0.164 nan 8.190 nan 0.000 0.430 433 P HA 0.394 nan 4.420 nan 0.000 0.277 433 P C -0.241 177.084 177.300 0.042 0.000 1.276 433 P CA -0.189 62.925 63.100 0.023 0.000 0.788 433 P CB 0.298 32.005 31.700 0.011 0.000 1.114 434 S N -0.007 115.726 115.700 0.055 0.000 2.585 434 S HA 0.141 5.085 4.470 0.790 0.000 0.273 434 S C 0.152 174.781 174.600 0.048 0.000 1.339 434 S CA -0.183 58.057 58.200 0.067 0.000 1.028 434 S CB -0.230 63.012 63.200 0.071 0.000 0.906 434 S HN 0.719 nan 8.310 nan 0.000 0.528 435 D N 0.711 121.142 120.400 0.052 0.000 2.697 435 D HA -0.103 5.011 4.640 0.790 0.000 0.238 435 D C -2.475 173.842 176.300 0.028 0.000 1.152 435 D CA -0.111 53.914 54.000 0.041 0.000 0.666 435 D CB -1.144 39.676 40.800 0.034 0.000 1.037 435 D HN 0.296 nan 8.370 nan 0.000 0.423 436 P HA 0.143 nan 4.420 nan 0.000 0.268 436 P C -0.175 177.121 177.300 -0.007 0.000 1.208 436 P CA -0.253 62.845 63.100 -0.003 0.000 0.777 436 P CB 0.710 32.397 31.700 -0.022 0.000 0.875 437 S N 0.282 115.969 115.700 -0.021 0.000 2.687 437 S HA 0.229 5.172 4.470 0.790 0.000 0.283 437 S C 1.245 175.822 174.600 -0.039 0.000 1.170 437 S CA -0.767 57.420 58.200 -0.021 0.000 1.008 437 S CB 0.583 63.771 63.200 -0.020 0.000 1.026 437 S HN 0.151 nan 8.310 nan 0.000 0.541 438 V N 1.123 121.016 119.914 -0.035 0.000 2.332 438 V HA -0.158 4.435 4.120 0.790 0.000 0.248 438 V C 2.868 178.922 176.094 -0.066 0.000 1.055 438 V CA 2.141 64.411 62.300 -0.049 0.000 1.038 438 V CB -0.993 30.807 31.823 -0.038 0.000 0.651 438 V HN 0.907 nan 8.190 nan 0.000 0.450 439 E N 0.195 120.362 120.200 -0.055 0.000 2.058 439 E HA -0.233 4.591 4.350 0.790 0.000 0.194 439 E C 2.277 178.832 176.600 -0.075 0.000 0.997 439 E CA 1.617 57.982 56.400 -0.059 0.000 0.801 439 E CB -0.130 29.543 29.700 -0.044 0.000 0.746 439 E HN 0.731 nan 8.360 nan 0.000 0.450 440 E N -0.413 119.743 120.200 -0.074 0.000 2.150 440 E HA -0.146 4.678 4.350 0.790 0.000 0.193 440 E C 2.069 178.587 176.600 -0.136 0.000 0.985 440 E CA 0.800 57.147 56.400 -0.089 0.000 0.814 440 E CB -0.008 29.649 29.700 -0.071 0.000 0.752 440 E HN 0.194 nan 8.360 nan 0.000 0.466 441 M N 0.083 119.591 119.600 -0.154 0.000 2.193 441 M HA -0.044 4.910 4.480 0.790 0.000 0.265 441 M C 2.298 178.459 176.300 -0.232 0.000 1.071 441 M CA 1.195 56.352 55.300 -0.239 0.000 1.140 441 M CB -0.759 31.712 32.600 -0.217 0.000 1.369 441 M HN 0.006 nan 8.290 nan 0.000 0.423 442 R N 0.923 121.325 120.500 -0.163 0.000 2.105 442 R HA -0.154 4.660 4.340 0.790 0.000 0.239 442 R C 2.031 178.251 176.300 -0.133 0.000 1.135 442 R CA 1.561 57.575 56.100 -0.143 0.000 0.967 442 R CB 0.052 30.289 30.300 -0.106 0.000 0.861 442 R HN 0.311 nan 8.270 nan 0.000 0.442 443 K N -0.467 119.860 120.400 -0.122 0.000 2.097 443 K HA -0.066 4.728 4.320 0.790 0.000 0.205 443 K C 1.983 178.511 176.600 -0.121 0.000 1.050 443 K CA 1.404 57.629 56.287 -0.104 0.000 0.938 443 K CB 0.075 32.523 32.500 -0.087 0.000 0.718 443 K HN 0.028 nan 8.250 nan 0.000 0.442 444 V N 0.620 120.435 119.914 -0.166 0.000 2.346 444 V HA -0.165 4.429 4.120 0.790 0.000 0.244 444 V C 2.135 178.109 176.094 -0.200 0.000 1.037 444 V CA 1.357 63.543 62.300 -0.190 0.000 1.029 444 V CB -0.048 31.612 31.823 -0.271 0.000 0.663 444 V HN 0.057 nan 8.190 nan 0.000 0.454 445 V N -1.486 118.269 119.914 -0.264 0.000 2.535 445 V HA -0.153 4.441 4.120 0.790 0.000 0.246 445 V C 2.261 178.276 176.094 -0.132 0.000 1.045 445 V CA 1.828 63.998 62.300 -0.215 0.000 1.058 445 V CB -0.111 31.535 31.823 -0.295 0.000 0.689 445 V HN 0.612 nan 8.190 nan 0.000 0.461 446 C N -0.663 118.559 119.300 -0.131 0.000 2.525 446 C HA 0.091 5.025 4.460 0.790 0.000 0.291 446 C C 2.551 177.499 174.990 -0.070 0.000 1.351 446 C CA 0.113 59.074 59.018 -0.096 0.000 1.771 446 C CB -0.238 27.441 27.740 -0.102 0.000 2.177 446 C HN 0.590 nan 8.230 nan 0.000 0.510 447 E N 0.758 120.914 120.200 -0.074 0.000 2.057 447 E HA -0.109 4.715 4.350 0.790 0.000 0.190 447 E C 1.987 178.557 176.600 -0.050 0.000 0.969 447 E CA 0.729 57.095 56.400 -0.057 0.000 0.812 447 E CB -0.182 29.483 29.700 -0.059 0.000 0.777 447 E HN 0.619 nan 8.360 nan 0.000 0.455 448 Q N 0.632 120.396 119.800 -0.059 0.000 2.435 448 Q HA 0.010 4.824 4.340 0.790 0.000 0.207 448 Q C -0.277 175.700 176.000 -0.038 0.000 0.956 448 Q CA 0.238 56.011 55.803 -0.050 0.000 0.917 448 Q CB 0.284 28.986 28.738 -0.060 0.000 0.997 448 Q HN 0.005 nan 8.270 nan 0.000 0.497 449 K N 0.322 120.698 120.400 -0.040 0.000 3.096 449 K HA -0.192 4.601 4.320 0.790 0.000 0.266 449 K C -0.934 175.659 176.600 -0.011 0.000 1.043 449 K CA 0.722 56.999 56.287 -0.017 0.000 0.758 449 K CB -2.265 30.236 32.500 0.002 0.000 1.260 449 K HN 0.321 nan 8.250 nan 0.000 0.481 450 L N 0.739 121.945 121.223 -0.029 0.000 2.309 450 L HA 0.452 5.266 4.340 0.790 0.000 0.282 450 L C 0.628 177.497 176.870 -0.002 0.000 1.036 450 L CA -0.863 53.962 54.840 -0.024 0.000 0.806 450 L CB 1.315 43.352 42.059 -0.037 0.000 1.220 450 L HN -0.030 nan 8.230 nan 0.000 0.429 451 R N 2.440 122.875 120.500 -0.108 0.000 2.873 451 R HA 0.593 5.407 4.340 0.790 0.000 0.264 451 R C -2.477 173.456 176.300 -0.612 0.000 1.026 451 R CA -2.224 53.641 56.100 -0.392 0.000 1.002 451 R CB 0.920 30.990 30.300 -0.383 0.000 1.174 451 R HN 0.221 nan 8.270 nan 0.000 0.488 452 P HA 0.012 nan 4.420 nan 0.000 0.266 452 P C -0.876 176.115 177.300 -0.514 0.000 1.193 452 P CA -0.012 62.366 63.100 -1.203 0.000 0.770 452 P CB 0.407 30.852 31.700 -2.091 0.000 0.836 453 N N 2.086 120.648 118.700 -0.230 0.000 2.520 453 N HA 0.152 5.365 4.740 0.790 0.000 0.273 453 N C -0.849 174.756 175.510 0.159 0.000 1.155 453 N CA 0.129 53.184 53.050 0.007 0.000 0.967 453 N CB -0.004 38.487 38.487 0.007 0.000 1.092 453 N HN 0.227 nan 8.380 nan 0.000 0.457 454 I N 4.504 125.087 120.570 0.023 0.000 2.337 454 I HA 0.289 4.933 4.170 0.790 0.000 0.285 454 I C -2.005 173.887 176.117 -0.374 0.000 1.041 454 I CA -2.112 59.089 61.300 -0.164 0.000 1.199 454 I CB 1.423 39.483 38.000 0.100 0.000 1.370 454 I HN 0.446 nan 8.210 nan 0.000 0.470 455 P HA 0.052 nan 4.420 nan 0.000 0.261 455 P C 0.369 177.460 177.300 -0.348 0.000 1.183 455 P CA 0.319 63.069 63.100 -0.584 0.000 0.761 455 P CB 0.365 31.573 31.700 -0.821 0.000 0.785 456 N N 2.405 121.014 118.700 -0.152 0.000 2.430 456 N HA -0.218 4.996 4.740 0.790 0.000 0.186 456 N C 1.689 177.203 175.510 0.007 0.000 1.032 456 N CA 0.388 53.412 53.050 -0.044 0.000 0.893 456 N CB -0.045 38.426 38.487 -0.028 0.000 0.957 456 N HN 0.495 nan 8.380 nan 0.000 0.442 457 R N -0.282 120.214 120.500 -0.006 0.000 2.148 457 R HA -0.056 4.757 4.340 0.790 0.000 0.223 457 R C 0.774 177.211 176.300 0.229 0.000 1.088 457 R CA 0.666 56.816 56.100 0.083 0.000 0.985 457 R CB -0.430 29.913 30.300 0.073 0.000 0.880 457 R HN 0.232 nan 8.270 nan 0.000 0.451 458 W N 2.053 123.355 121.300 0.003 0.000 2.874 458 W HA 0.027 5.162 4.660 0.792 0.000 0.242 458 W C 1.054 177.572 176.519 -0.002 0.000 1.285 458 W CA 0.211 57.554 57.345 -0.003 0.000 1.379 458 W CB -0.342 29.120 29.460 0.004 0.000 1.137 458 W HN 0.333 nan 8.180 nan 0.000 0.683 459 Q N -1.589 118.331 119.800 0.200 0.000 2.247 459 Q HA 0.081 4.895 4.340 0.790 0.000 0.211 459 Q C 1.317 177.364 176.000 0.078 0.000 0.861 459 Q CA 0.175 56.048 55.803 0.117 0.000 0.949 459 Q CB 0.342 29.134 28.738 0.090 0.000 1.115 459 Q HN -0.010 nan 8.270 nan 0.000 0.507 460 S N 0.174 115.924 115.700 0.083 0.000 2.634 460 S HA 0.078 5.022 4.470 0.790 0.000 0.221 460 S C 0.106 174.728 174.600 0.036 0.000 0.952 460 S CA -0.194 58.038 58.200 0.053 0.000 0.930 460 S CB 0.075 63.307 63.200 0.053 0.000 0.780 460 S HN 0.348 nan 8.310 nan 0.000 0.498 461 C N 0.945 120.265 119.300 0.034 0.000 2.607 461 C HA 0.464 5.398 4.460 0.790 0.000 0.350 461 C C 1.281 176.265 174.990 -0.009 0.000 1.101 461 C CA -0.732 58.288 59.018 0.002 0.000 1.282 461 C CB 1.216 28.946 27.740 -0.017 0.000 1.825 461 C HN 0.400 nan 8.230 nan 0.000 0.460 462 E N 3.711 123.902 120.200 -0.016 0.000 2.065 462 E HA -0.153 4.671 4.350 0.790 0.000 0.201 462 E C 1.971 178.546 176.600 -0.042 0.000 1.016 462 E CA 2.723 59.111 56.400 -0.020 0.000 0.818 462 E CB -0.104 29.583 29.700 -0.021 0.000 0.749 462 E HN 0.914 nan 8.360 nan 0.000 0.453 463 A N -0.314 122.466 122.820 -0.067 0.000 1.940 463 A HA -0.144 4.650 4.320 0.790 0.000 0.219 463 A C 2.142 179.642 177.584 -0.140 0.000 1.176 463 A CA 1.601 53.577 52.037 -0.102 0.000 0.631 463 A CB -0.571 18.357 19.000 -0.119 0.000 0.814 463 A HN 0.325 nan 8.150 nan 0.000 0.446 464 L N -0.899 120.234 121.223 -0.150 0.000 2.313 464 L HA 0.065 4.879 4.340 0.790 0.000 0.214 464 L C 2.449 179.280 176.870 -0.065 0.000 1.119 464 L CA 1.294 56.003 54.840 -0.218 0.000 0.809 464 L CB -0.535 41.360 42.059 -0.273 0.000 0.933 464 L HN 0.415 nan 8.230 nan 0.000 0.449 465 R N -0.644 119.849 120.500 -0.011 0.000 2.090 465 R HA -0.073 4.740 4.340 0.790 0.000 0.228 465 R C 2.031 178.340 176.300 0.015 0.000 1.110 465 R CA 1.183 57.305 56.100 0.037 0.000 0.973 465 R CB 0.024 30.343 30.300 0.031 0.000 0.869 465 R HN 0.211 nan 8.270 nan 0.000 0.440 466 V N 1.284 121.185 119.914 -0.021 0.000 2.255 466 V HA -0.264 4.330 4.120 0.790 0.000 0.243 466 V C 2.610 178.684 176.094 -0.032 0.000 1.038 466 V CA 1.507 63.792 62.300 -0.024 0.000 1.008 466 V CB -0.406 31.393 31.823 -0.040 0.000 0.645 466 V HN 0.294 nan 8.190 nan 0.000 0.449 467 M N 0.106 119.658 119.600 -0.079 0.000 2.108 467 M HA -0.239 4.715 4.480 0.790 0.000 0.257 467 M C 2.371 178.659 176.300 -0.021 0.000 1.071 467 M CA 2.423 57.669 55.300 -0.090 0.000 1.093 467 M CB -1.411 31.051 32.600 -0.229 0.000 1.345 467 M HN 0.452 nan 8.290 nan 0.000 0.403 468 A N -0.343 122.488 122.820 0.019 0.000 1.933 468 A HA -0.198 4.596 4.320 0.790 0.000 0.218 468 A C 2.306 179.896 177.584 0.010 0.000 1.175 468 A CA 1.936 54.043 52.037 0.117 0.000 0.628 468 A CB -0.588 18.557 19.000 0.242 0.000 0.814 468 A HN 0.506 nan 8.150 nan 0.000 0.444 469 K N -0.345 120.054 120.400 -0.001 0.000 2.057 469 K HA -0.018 4.776 4.320 0.790 0.000 0.206 469 K C 1.781 178.332 176.600 -0.082 0.000 1.050 469 K CA 1.331 57.602 56.287 -0.026 0.000 0.935 469 K CB -0.279 32.223 32.500 0.002 0.000 0.715 469 K HN 0.485 nan 8.250 nan 0.000 0.439 470 I N 0.981 121.516 120.570 -0.059 0.000 2.226 470 I HA -0.333 4.310 4.170 0.790 0.000 0.245 470 I C 2.371 178.335 176.117 -0.255 0.000 1.100 470 I CA 1.265 62.522 61.300 -0.072 0.000 1.374 470 I CB -0.183 37.862 38.000 0.075 0.000 1.057 470 I HN 0.269 nan 8.210 nan 0.000 0.413 471 M N -0.051 119.346 119.600 -0.339 0.000 2.082 471 M HA -0.254 4.700 4.480 0.790 0.000 0.258 471 M C 2.508 178.101 176.300 -1.179 0.000 1.071 471 M CA 1.972 56.747 55.300 -0.875 0.000 1.103 471 M CB -0.700 31.406 32.600 -0.824 0.000 1.307 471 M HN 0.110 nan 8.290 nan 0.000 0.409 472 R N 0.469 120.564 120.500 -0.676 0.000 2.096 472 R HA -0.161 4.653 4.340 0.790 0.000 0.240 472 R C 1.775 177.674 176.300 -0.669 0.000 1.139 472 R CA 1.574 57.398 56.100 -0.459 0.000 0.952 472 R CB -0.502 29.669 30.300 -0.216 0.000 0.854 472 R HN 0.539 nan 8.270 nan 0.000 0.436 473 E N -0.508 119.370 120.200 -0.537 0.000 2.516 473 E HA -0.090 4.734 4.350 0.790 0.000 0.199 473 E C 1.074 177.481 176.600 -0.321 0.000 1.069 473 E CA 0.268 56.385 56.400 -0.472 0.000 0.876 473 E CB 0.142 29.798 29.700 -0.074 0.000 0.843 473 E HN 0.388 nan 8.360 nan 0.000 0.530 474 C N -0.669 118.384 119.300 -0.413 0.000 3.188 474 C HA 0.113 5.046 4.460 0.790 0.000 0.315 474 C C 1.174 176.188 174.990 0.040 0.000 1.285 474 C CA -0.672 58.221 59.018 -0.209 0.000 1.729 474 C CB -0.357 27.166 27.740 -0.362 0.000 2.257 474 C HN 0.578 nan 8.230 nan 0.000 0.645 475 W N -0.005 121.204 121.300 -0.153 0.000 3.316 475 W HA 0.360 5.491 4.660 0.786 0.000 0.327 475 W C 0.117 176.691 176.519 0.091 0.000 1.232 475 W CA -1.119 56.234 57.345 0.013 0.000 1.805 475 W CB -1.329 28.083 29.460 -0.080 0.000 1.090 475 W HN 0.268 nan 8.180 nan 0.000 0.654 476 Y N 1.070 121.547 120.300 0.295 0.000 2.712 476 Y HA 0.123 5.147 4.550 0.791 0.000 0.333 476 Y C 1.794 177.785 175.900 0.152 0.000 1.225 476 Y CA 0.424 58.632 58.100 0.180 0.000 1.499 476 Y CB 0.279 38.805 38.460 0.110 0.000 1.288 476 Y HN -0.006 nan 8.280 nan 0.000 0.575 477 A N 2.828 125.807 122.820 0.266 0.000 1.972 477 A HA -0.192 4.602 4.320 0.790 0.000 0.219 477 A C 1.242 178.875 177.584 0.081 0.000 1.169 477 A CA 1.174 53.283 52.037 0.121 0.000 0.635 477 A CB -0.366 18.677 19.000 0.071 0.000 0.810 477 A HN 0.710 nan 8.150 nan 0.000 0.446 478 N N 0.458 119.221 118.700 0.106 0.000 2.469 478 N HA 0.228 5.442 4.740 0.790 0.000 0.239 478 N C 1.168 176.720 175.510 0.071 0.000 1.053 478 N CA 0.578 53.653 53.050 0.042 0.000 0.937 478 N CB 0.987 39.468 38.487 -0.010 0.000 1.163 478 N HN 0.155 nan 8.380 nan 0.000 0.509 479 G N 2.820 111.647 108.800 0.045 0.000 2.475 479 G HA2 -0.297 4.137 3.960 0.790 0.000 0.220 479 G HA3 -0.297 4.137 3.960 0.790 0.000 0.220 479 G C 1.311 176.238 174.900 0.045 0.000 1.125 479 G CA 1.048 46.181 45.100 0.055 0.000 0.755 479 G HN 0.657 nan 8.290 nan 0.000 0.565 480 A N 0.571 123.395 122.820 0.007 0.000 2.067 480 A HA 0.398 5.192 4.320 0.790 0.000 0.219 480 A C 2.551 180.133 177.584 -0.003 0.000 1.158 480 A CA 1.892 53.927 52.037 -0.003 0.000 0.661 480 A CB -0.309 18.676 19.000 -0.024 0.000 0.801 480 A HN 0.771 nan 8.150 nan 0.000 0.452 481 A N -0.639 122.171 122.820 -0.015 0.000 2.238 481 A HA 0.238 5.032 4.320 0.790 0.000 0.210 481 A C 1.218 178.867 177.584 0.107 0.000 1.179 481 A CA -0.310 51.674 52.037 -0.088 0.000 0.827 481 A CB -0.034 18.741 19.000 -0.376 0.000 0.856 481 A HN 0.509 nan 8.150 nan 0.000 0.488 482 R N -0.346 120.289 120.500 0.225 0.000 2.679 482 R HA 0.435 5.249 4.340 0.790 0.000 0.269 482 R C -0.418 175.982 176.300 0.167 0.000 1.076 482 R CA -0.371 55.900 56.100 0.285 0.000 1.160 482 R CB 0.378 30.807 30.300 0.214 0.000 1.054 482 R HN 0.309 nan 8.270 nan 0.000 0.507 483 L N 0.342 121.644 121.223 0.133 0.000 2.464 483 L HA 0.115 4.928 4.340 0.790 0.000 0.264 483 L C 1.078 177.994 176.870 0.077 0.000 1.199 483 L CA 0.132 55.025 54.840 0.088 0.000 0.818 483 L CB 0.704 42.796 42.059 0.056 0.000 1.102 483 L HN 0.579 nan 8.230 nan 0.000 0.473 484 T N 0.050 114.650 114.554 0.077 0.000 2.902 484 T HA 0.410 5.234 4.350 0.790 0.000 0.280 484 T C 0.936 175.688 174.700 0.087 0.000 0.992 484 T CA 0.082 62.237 62.100 0.093 0.000 1.015 484 T CB 1.637 70.559 68.868 0.090 0.000 1.044 484 T HN 0.675 nan 8.240 nan 0.000 0.520 485 A N 3.216 126.103 122.820 0.112 0.000 1.930 485 A HA 0.047 4.841 4.320 0.790 0.000 0.217 485 A C 2.299 179.922 177.584 0.064 0.000 1.175 485 A CA 1.129 53.205 52.037 0.064 0.000 0.627 485 A CB -0.906 18.099 19.000 0.007 0.000 0.815 485 A HN 0.824 nan 8.150 nan 0.000 0.443 486 L N -0.852 120.418 121.223 0.078 0.000 2.017 486 L HA -0.225 4.589 4.340 0.790 0.000 0.208 486 L C 2.798 179.707 176.870 0.065 0.000 1.073 486 L CA 2.208 57.090 54.840 0.070 0.000 0.745 486 L CB -0.345 41.758 42.059 0.074 0.000 0.894 486 L HN 0.527 nan 8.230 nan 0.000 0.432 487 R N 0.536 121.075 120.500 0.065 0.000 2.083 487 R HA -0.195 4.619 4.340 0.790 0.000 0.237 487 R C 2.093 178.429 176.300 0.061 0.000 1.137 487 R CA 1.872 58.007 56.100 0.059 0.000 0.951 487 R CB -0.539 29.796 30.300 0.059 0.000 0.851 487 R HN 0.395 nan 8.270 nan 0.000 0.434 488 I N 0.864 121.477 120.570 0.070 0.000 2.286 488 I HA -0.262 4.382 4.170 0.790 0.000 0.248 488 I C 2.447 178.619 176.117 0.091 0.000 1.115 488 I CA 1.122 62.478 61.300 0.093 0.000 1.392 488 I CB -0.494 37.580 38.000 0.124 0.000 1.065 488 I HN 0.206 nan 8.210 nan 0.000 0.418 489 K N 2.026 122.474 120.400 0.081 0.000 2.097 489 K HA -0.181 4.613 4.320 0.790 0.000 0.206 489 K C 1.921 178.551 176.600 0.050 0.000 1.049 489 K CA 1.640 57.968 56.287 0.068 0.000 0.933 489 K CB -0.066 32.474 32.500 0.067 0.000 0.717 489 K HN 0.325 nan 8.250 nan 0.000 0.442 490 K N -0.085 120.344 120.400 0.048 0.000 2.001 490 K HA -0.107 4.687 4.320 0.790 0.000 0.208 490 K C 2.237 178.854 176.600 0.028 0.000 1.048 490 K CA 2.070 58.379 56.287 0.037 0.000 0.932 490 K CB -0.457 32.066 32.500 0.038 0.000 0.715 490 K HN 0.420 nan 8.250 nan 0.000 0.437 491 T N 0.360 114.932 114.554 0.031 0.000 2.746 491 T HA -0.128 4.696 4.350 0.790 0.000 0.267 491 T C 1.885 176.589 174.700 0.006 0.000 1.039 491 T CA 0.863 62.976 62.100 0.020 0.000 1.142 491 T CB -0.216 68.668 68.868 0.026 0.000 0.866 491 T HN -0.053 nan 8.240 nan 0.000 0.444 492 L N 1.313 122.542 121.223 0.009 0.000 2.217 492 L HA 0.184 4.998 4.340 0.790 0.000 0.211 492 L C 2.944 179.801 176.870 -0.022 0.000 1.107 492 L CA 1.310 56.137 54.840 -0.021 0.000 0.783 492 L CB -1.196 40.848 42.059 -0.024 0.000 0.919 492 L HN 0.444 nan 8.230 nan 0.000 0.442 493 S N -1.252 114.447 115.700 -0.002 0.000 2.355 493 S HA -0.243 4.700 4.470 0.790 0.000 0.222 493 S C 2.008 176.604 174.600 -0.007 0.000 1.031 493 S CA 1.425 59.624 58.200 -0.002 0.000 0.993 493 S CB -0.127 63.080 63.200 0.013 0.000 0.859 493 S HN 0.560 nan 8.310 nan 0.000 0.453 494 Q N -0.170 119.629 119.800 -0.002 0.000 2.135 494 Q HA -0.150 4.663 4.340 0.790 0.000 0.204 494 Q C 2.107 178.100 176.000 -0.013 0.000 0.981 494 Q CA 1.631 57.432 55.803 -0.004 0.000 0.856 494 Q CB -0.243 28.496 28.738 0.002 0.000 0.902 494 Q HN 0.555 nan 8.270 nan 0.000 0.425 495 L N 0.002 121.212 121.223 -0.021 0.000 2.291 495 L HA -0.047 4.767 4.340 0.790 0.000 0.214 495 L C 2.165 179.012 176.870 -0.039 0.000 1.120 495 L CA 1.808 56.629 54.840 -0.033 0.000 0.799 495 L CB -0.501 41.531 42.059 -0.045 0.000 0.925 495 L HN 0.141 nan 8.230 nan 0.000 0.446 496 S N -0.772 114.906 115.700 -0.037 0.000 2.345 496 S HA -0.205 4.739 4.470 0.790 0.000 0.219 496 S C 1.878 176.460 174.600 -0.031 0.000 1.031 496 S CA 1.297 59.474 58.200 -0.039 0.000 0.984 496 S CB -0.258 62.921 63.200 -0.036 0.000 0.874 496 S HN 0.719 nan 8.310 nan 0.000 0.451 497 Q N 0.544 120.331 119.800 -0.022 0.000 2.096 497 Q HA -0.189 4.625 4.340 0.790 0.000 0.204 497 Q C 2.448 178.436 176.000 -0.019 0.000 0.982 497 Q CA 1.582 57.374 55.803 -0.017 0.000 0.850 497 Q CB -0.458 28.273 28.738 -0.011 0.000 0.901 497 Q HN 0.664 nan 8.270 nan 0.000 0.422 498 Q N 0.349 120.137 119.800 -0.019 0.000 2.135 498 Q HA -0.168 4.646 4.340 0.790 0.000 0.204 498 Q C 1.859 177.845 176.000 -0.023 0.000 0.981 498 Q CA 1.013 56.804 55.803 -0.019 0.000 0.856 498 Q CB 0.069 28.795 28.738 -0.020 0.000 0.902 498 Q HN 0.364 nan 8.270 nan 0.000 0.425 499 E N -0.671 119.511 120.200 -0.030 0.000 2.318 499 E HA 0.103 4.927 4.350 0.790 0.000 0.193 499 E C 0.810 177.391 176.600 -0.031 0.000 0.998 499 E CA 0.810 57.189 56.400 -0.034 0.000 0.859 499 E CB 0.841 30.514 29.700 -0.045 0.000 0.812 499 E HN 0.351 nan 8.360 nan 0.000 0.492 500 G N 0.000 108.783 108.800 -0.029 0.000 5.446 500 G HA2 0.000 4.434 3.960 0.790 0.000 0.244 500 G HA3 0.000 4.434 3.960 0.790 0.000 0.244 500 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925