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 3hym_1_B DATA FIRST_RESID 229 DATA SEQUENCE ENLDVVVSLA ERHYYNCDFK XCYKLTSVVX EKDPFHASCL PVHIGTLVEL DATA SEQUENCE NKANELFYLS HKLVDLYPSN PVSWFAVGCY YLXVGHKNEH ARRYLSKATT DATA SEQUENCE LEKTYGPAWI AYGHSFAVES EHDQAXAAYF TAAQLXKGCH LPXLYIGLEY DATA SEQUENCE GLTNNSKLAE RFFSQALSIA PEDPFVXHEV GVVAFQNGEW KTAEKWFLDA DATA SEQUENCE LEKIKAIGNE VTVDKWEPLL NNLGHVCRKL KKYAEALDYH RQALVLIPQN DATA SEQUENCE ASTYSAIGYI HSLXGNFENA VDYFHTALGL RRDDTFSVTX LGHCIEXYIG DATA SEQUENCE D 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 229 E HA 0.000 nan 4.350 nan 0.000 0.291 229 E C 0.000 176.595 176.600 -0.008 0.000 1.382 229 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 229 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 230 N N 1.333 120.029 118.700 -0.006 0.000 2.420 230 N HA 0.393 5.133 4.740 -0.000 0.000 0.249 230 N C 0.540 176.044 175.510 -0.009 0.000 1.033 230 N CA -0.408 52.642 53.050 -0.001 0.000 0.944 230 N CB 1.236 39.725 38.487 0.003 0.000 1.113 230 N HN 0.491 nan 8.380 nan 0.000 0.502 231 L N 0.324 121.540 121.223 -0.013 0.000 2.858 231 L HA 0.570 4.910 4.340 -0.000 0.000 0.251 231 L C 0.653 177.494 176.870 -0.048 0.000 1.149 231 L CA 0.238 55.052 54.840 -0.043 0.000 0.955 231 L CB -0.031 41.980 42.059 -0.079 0.000 1.289 231 L HN 0.177 nan 8.230 nan 0.000 0.542 232 D N 0.634 121.037 120.400 0.004 0.000 2.317 232 D HA -0.002 4.638 4.640 -0.000 0.000 0.211 232 D C 2.171 178.480 176.300 0.014 0.000 0.966 232 D CA 0.882 54.900 54.000 0.030 0.000 0.876 232 D CB 0.411 41.255 40.800 0.072 0.000 0.927 232 D HN 0.307 nan 8.370 nan 0.000 0.519 233 V N 0.304 120.220 119.914 0.004 0.000 2.719 233 V HA -0.141 3.979 4.120 -0.000 0.000 0.252 233 V C 2.548 178.644 176.094 0.003 0.000 1.065 233 V CA 0.658 62.962 62.300 0.006 0.000 1.086 233 V CB -0.230 31.596 31.823 0.004 0.000 0.700 233 V HN 0.058 nan 8.190 nan 0.000 0.467 234 V N 0.418 120.324 119.914 -0.014 0.000 2.295 234 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 234 V C 2.312 178.408 176.094 0.003 0.000 1.049 234 V CA 1.939 64.232 62.300 -0.013 0.000 1.024 234 V CB -0.594 31.197 31.823 -0.053 0.000 0.648 234 V HN 0.479 nan 8.190 nan 0.000 0.447 235 V N 1.207 121.107 119.914 -0.023 0.000 3.383 235 V HA -0.133 3.987 4.120 -0.000 0.000 0.272 235 V C 2.365 178.489 176.094 0.050 0.000 1.181 235 V CA 1.589 63.892 62.300 0.004 0.000 1.171 235 V CB -1.282 30.531 31.823 -0.016 0.000 0.800 235 V HN 0.734 nan 8.190 nan 0.000 0.515 236 S N 0.032 115.756 115.700 0.040 0.000 2.427 236 S HA 0.084 4.554 4.470 -0.000 0.000 0.224 236 S C 1.804 176.430 174.600 0.043 0.000 1.047 236 S CA 0.458 58.679 58.200 0.035 0.000 0.953 236 S CB -0.303 62.907 63.200 0.016 0.000 0.824 236 S HN 0.478 nan 8.310 nan 0.000 0.502 237 L N 1.619 122.876 121.223 0.055 0.000 2.072 237 L HA 0.151 4.491 4.340 -0.000 0.000 0.205 237 L C 3.198 180.181 176.870 0.188 0.000 1.079 237 L CA 1.096 55.979 54.840 0.073 0.000 0.752 237 L CB -0.822 41.299 42.059 0.102 0.000 0.906 237 L HN 0.464 nan 8.230 nan 0.000 0.436 238 A N -0.239 122.709 122.820 0.214 0.000 1.972 238 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 238 A C 2.182 179.953 177.584 0.312 0.000 1.169 238 A CA 1.406 53.613 52.037 0.283 0.000 0.635 238 A CB -0.369 18.732 19.000 0.169 0.000 0.810 238 A HN 0.422 nan 8.150 nan 0.000 0.446 239 E N -0.903 119.439 120.200 0.237 0.000 2.208 239 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 239 E C 2.574 179.395 176.600 0.369 0.000 0.988 239 E CA 0.985 57.572 56.400 0.311 0.000 0.828 239 E CB -0.130 29.693 29.700 0.204 0.000 0.763 239 E HN 0.670 nan 8.360 nan 0.000 0.478 240 R N 0.412 121.014 120.500 0.170 0.000 2.119 240 R HA -0.073 4.267 4.340 -0.000 0.000 0.222 240 R C 1.602 177.941 176.300 0.064 0.000 1.088 240 R CA 1.495 57.626 56.100 0.051 0.000 0.984 240 R CB -1.313 28.908 30.300 -0.132 0.000 0.884 240 R HN 0.301 nan 8.270 nan 0.000 0.447 241 H N -2.110 117.091 119.070 0.217 0.000 2.546 241 H HA 0.085 4.641 4.556 -0.000 0.000 0.277 241 H C 1.493 176.962 175.328 0.236 0.000 1.004 241 H CA 1.383 57.534 56.048 0.172 0.000 1.231 241 H CB 0.016 29.873 29.762 0.159 0.000 1.382 241 H HN 0.626 nan 8.280 nan 0.000 0.580 242 Y N -0.868 119.663 120.300 0.385 0.000 2.397 242 Y HA -0.101 4.449 4.550 -0.000 0.000 0.292 242 Y C 1.201 177.301 175.900 0.333 0.000 1.115 242 Y CA 0.887 59.253 58.100 0.444 0.000 1.208 242 Y CB 0.080 38.780 38.460 0.401 0.000 1.046 242 Y HN 0.149 nan 8.280 nan 0.000 0.552 243 Y N -0.550 119.935 120.300 0.308 0.000 2.420 243 Y HA -0.079 4.471 4.550 -0.000 0.000 0.292 243 Y C 1.441 177.387 175.900 0.077 0.000 1.119 243 Y CA 0.754 59.020 58.100 0.276 0.000 1.229 243 Y CB -0.038 38.611 38.460 0.315 0.000 1.026 243 Y HN 0.051 nan 8.280 nan 0.000 0.554 244 N N -1.058 117.717 118.700 0.125 0.000 2.322 244 N HA 0.032 4.772 4.740 -0.000 0.000 0.194 244 N C -0.004 175.378 175.510 -0.214 0.000 1.126 244 N CA 0.286 53.309 53.050 -0.044 0.000 0.845 244 N CB -0.214 38.248 38.487 -0.043 0.000 0.976 244 N HN 0.174 nan 8.380 nan 0.000 0.475 245 C N 0.914 119.991 119.300 -0.373 0.000 4.356 245 C HA -0.182 4.278 4.460 -0.000 0.000 0.296 245 C C 0.187 174.677 174.990 -0.834 0.000 1.424 245 C CA -0.112 58.362 59.018 -0.906 0.000 2.000 245 C CB -2.141 25.090 27.740 -0.849 0.000 1.262 245 C HN 0.412 nan 8.230 nan 0.000 0.789 246 D N -0.438 119.718 120.400 -0.407 0.000 2.524 246 D HA 0.386 5.026 4.640 -0.000 0.000 0.222 246 D C 0.592 176.879 176.300 -0.023 0.000 1.142 246 D CA -0.390 53.506 54.000 -0.174 0.000 0.973 246 D CB 0.009 40.855 40.800 0.076 0.000 1.025 246 D HN 0.313 nan 8.370 nan 0.000 0.519 247 F N 1.735 121.715 119.950 0.051 0.000 2.187 247 F HA 0.078 4.605 4.527 -0.000 0.000 0.295 247 F C 1.800 177.667 175.800 0.111 0.000 1.091 247 F CA 0.256 58.314 58.000 0.097 0.000 1.308 247 F CB -0.750 38.286 39.000 0.061 0.000 1.030 247 F HN 0.220 nan 8.300 nan 0.000 0.487 251 Y N 3.886 124.288 120.300 0.170 0.000 2.181 251 Y HA -0.047 4.503 4.550 -0.000 0.000 0.288 251 Y C 2.176 178.136 175.900 0.100 0.000 1.146 251 Y CA 2.654 60.858 58.100 0.174 0.000 1.164 251 Y CB -0.158 38.400 38.460 0.163 0.000 0.982 251 Y HN 0.560 nan 8.280 nan 0.000 0.515 252 K N -0.308 120.046 120.400 -0.078 0.000 2.486 252 K HA -0.002 4.318 4.320 -0.000 0.000 0.194 252 K C 1.593 178.100 176.600 -0.155 0.000 1.033 252 K CA 1.201 57.368 56.287 -0.199 0.000 1.004 252 K CB -0.273 32.200 32.500 -0.045 0.000 0.798 252 K HN 0.409 nan 8.250 nan 0.000 0.495 253 L N 1.804 122.973 121.223 -0.090 0.000 2.249 253 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 253 L C 2.546 179.359 176.870 -0.095 0.000 1.090 253 L CA 1.308 56.114 54.840 -0.057 0.000 0.802 253 L CB -0.279 41.794 42.059 0.025 0.000 0.947 253 L HN 0.392 nan 8.230 nan 0.000 0.453 254 T N -4.009 110.476 114.554 -0.117 0.000 2.894 254 T HA -0.098 4.252 4.350 -0.000 0.000 0.258 254 T C 2.034 176.530 174.700 -0.338 0.000 1.043 254 T CA 0.839 62.837 62.100 -0.169 0.000 1.141 254 T CB -0.488 68.354 68.868 -0.043 0.000 0.873 254 T HN 0.324 nan 8.240 nan 0.000 0.449 255 S N 1.643 117.070 115.700 -0.455 0.000 2.440 255 S HA -0.094 4.376 4.470 -0.000 0.000 0.238 255 S C 1.947 176.373 174.600 -0.290 0.000 1.010 255 S CA 0.907 58.830 58.200 -0.463 0.000 0.972 255 S CB -1.174 61.701 63.200 -0.541 0.000 0.774 255 S HN 0.379 nan 8.310 nan 0.000 0.501 256 V N 1.620 121.393 119.914 -0.234 0.000 2.229 256 V HA -0.054 4.066 4.120 -0.000 0.000 0.243 256 V C 1.909 177.904 176.094 -0.165 0.000 1.042 256 V CA 1.072 63.274 62.300 -0.164 0.000 1.000 256 V CB -0.868 30.880 31.823 -0.125 0.000 0.637 256 V HN 0.421 nan 8.190 nan 0.000 0.446 260 K N 0.129 120.464 120.400 -0.109 0.000 2.103 260 K HA 0.117 4.437 4.320 -0.000 0.000 0.215 260 K C -0.215 176.312 176.600 -0.122 0.000 1.027 260 K CA 0.721 56.950 56.287 -0.097 0.000 0.953 260 K CB -0.104 32.337 32.500 -0.098 0.000 0.904 260 K HN -0.116 nan 8.250 nan 0.000 0.454 261 D N 1.002 121.298 120.400 -0.173 0.000 2.473 261 D HA 0.172 4.811 4.640 -0.000 0.000 0.226 261 D C -2.088 174.052 176.300 -0.266 0.000 1.089 261 D CA -2.285 51.533 54.000 -0.302 0.000 0.883 261 D CB 1.479 42.070 40.800 -0.347 0.000 1.029 261 D HN -0.106 nan 8.370 nan 0.000 0.517 262 P HA -0.076 nan 4.420 nan 0.000 0.216 262 P C 0.866 178.132 177.300 -0.058 0.000 1.153 262 P CA 0.753 63.806 63.100 -0.078 0.000 0.848 262 P CB -0.127 31.581 31.700 0.014 0.000 0.787 263 F N -2.455 117.430 119.950 -0.107 0.000 2.697 263 F HA 0.254 4.781 4.527 -0.000 0.000 0.297 263 F C 0.460 176.209 175.800 -0.085 0.000 1.203 263 F CA -1.006 56.865 58.000 -0.215 0.000 1.421 263 F CB -1.998 36.708 39.000 -0.490 0.000 1.033 263 F HN -0.094 nan 8.300 nan 0.000 0.512 264 H N 1.265 120.182 119.070 -0.254 0.000 3.082 264 H HA 0.399 4.955 4.556 -0.000 0.000 0.275 264 H C 1.313 176.631 175.328 -0.017 0.000 1.032 264 H CA -0.012 55.939 56.048 -0.161 0.000 1.477 264 H CB 1.266 30.935 29.762 -0.155 0.000 1.520 264 H HN 0.401 nan 8.280 nan 0.000 0.521 265 A N 3.126 125.877 122.820 -0.116 0.000 1.969 265 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 265 A C 2.245 179.901 177.584 0.121 0.000 1.169 265 A CA 1.573 53.631 52.037 0.035 0.000 0.635 265 A CB -0.410 18.603 19.000 0.022 0.000 0.810 265 A HN 0.735 nan 8.150 nan 0.000 0.445 266 S N -1.833 113.938 115.700 0.119 0.000 2.503 266 S HA -0.077 4.393 4.470 -0.000 0.000 0.217 266 S C 1.813 176.569 174.600 0.261 0.000 0.999 266 S CA 0.702 59.018 58.200 0.193 0.000 0.914 266 S CB -0.846 62.454 63.200 0.166 0.000 0.782 266 S HN 0.760 nan 8.310 nan 0.000 0.520 267 C N 0.964 120.513 119.300 0.414 0.000 2.527 267 C HA 0.394 4.854 4.460 -0.000 0.000 0.280 267 C C 2.316 177.404 174.990 0.165 0.000 1.353 267 C CA -0.217 58.909 59.018 0.179 0.000 1.749 267 C CB -1.549 26.149 27.740 -0.069 0.000 2.088 267 C HN 0.610 nan 8.230 nan 0.000 0.508 268 L N 1.412 122.754 121.223 0.199 0.000 2.013 268 L HA -0.062 4.277 4.340 -0.000 0.000 0.212 268 L C -0.459 176.541 176.870 0.217 0.000 1.073 268 L CA 2.008 56.968 54.840 0.200 0.000 0.753 268 L CB -1.435 40.735 42.059 0.185 0.000 0.890 268 L HN 0.237 nan 8.230 nan 0.000 0.432 269 P HA -0.138 nan 4.420 nan 0.000 0.221 269 P C 1.578 178.947 177.300 0.114 0.000 1.145 269 P CA 1.107 64.362 63.100 0.257 0.000 0.795 269 P CB 0.092 31.847 31.700 0.091 0.000 0.775 270 V N -1.440 118.505 119.914 0.051 0.000 2.374 270 V HA -0.155 3.965 4.120 -0.000 0.000 0.241 270 V C 2.394 178.481 176.094 -0.012 0.000 1.034 270 V CA 1.662 63.911 62.300 -0.086 0.000 1.037 270 V CB -1.598 30.227 31.823 0.003 0.000 0.682 270 V HN 0.115 nan 8.190 nan 0.000 0.463 271 H N 0.175 119.258 119.070 0.021 0.000 2.491 271 H HA -0.004 4.552 4.556 -0.000 0.000 0.290 271 H C 1.890 177.257 175.328 0.064 0.000 1.050 271 H CA 1.562 57.651 56.048 0.067 0.000 1.309 271 H CB -0.195 29.599 29.762 0.054 0.000 1.392 271 H HN 0.401 nan 8.280 nan 0.000 0.554 272 I N -0.537 119.974 120.570 -0.098 0.000 2.277 272 I HA -0.088 4.082 4.170 -0.000 0.000 0.243 272 I C 2.711 178.733 176.117 -0.160 0.000 1.094 272 I CA 1.008 62.201 61.300 -0.177 0.000 1.393 272 I CB -0.499 37.442 38.000 -0.099 0.000 1.078 272 I HN 0.462 nan 8.210 nan 0.000 0.417 273 G N 0.870 109.607 108.800 -0.106 0.000 2.418 273 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 273 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 273 G C 1.696 176.619 174.900 0.040 0.000 1.158 273 G CA 1.542 46.617 45.100 -0.042 0.000 0.771 273 G HN 0.428 nan 8.290 nan 0.000 0.545 274 T N 0.758 115.347 114.554 0.058 0.000 2.788 274 T HA 0.001 4.351 4.350 -0.000 0.000 0.268 274 T C 2.411 177.041 174.700 -0.117 0.000 1.044 274 T CA 0.977 63.093 62.100 0.027 0.000 1.139 274 T CB -0.292 68.730 68.868 0.256 0.000 0.867 274 T HN 0.201 nan 8.240 nan 0.000 0.454 275 L N 0.627 121.766 121.223 -0.140 0.000 2.012 275 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 275 L C 2.910 179.692 176.870 -0.147 0.000 1.073 275 L CA 1.022 55.760 54.840 -0.170 0.000 0.748 275 L CB -0.924 41.016 42.059 -0.198 0.000 0.891 275 L HN 0.149 nan 8.230 nan 0.000 0.431 276 V N -0.188 119.644 119.914 -0.136 0.000 2.287 276 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 276 V C 2.614 178.628 176.094 -0.134 0.000 1.053 276 V CA 1.757 63.989 62.300 -0.113 0.000 1.027 276 V CB -0.441 31.327 31.823 -0.092 0.000 0.646 276 V HN 0.450 nan 8.190 nan 0.000 0.447 277 E N -0.045 120.018 120.200 -0.229 0.000 2.110 277 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 277 E C 2.061 178.553 176.600 -0.180 0.000 0.988 277 E CA 1.095 57.297 56.400 -0.330 0.000 0.804 277 E CB -0.263 28.799 29.700 -1.062 0.000 0.745 277 E HN 0.534 nan 8.360 nan 0.000 0.458 278 L N 0.012 121.130 121.223 -0.175 0.000 2.492 278 L HA 0.045 4.385 4.340 -0.000 0.000 0.223 278 L C -0.042 176.787 176.870 -0.068 0.000 1.132 278 L CA -0.026 54.762 54.840 -0.087 0.000 0.850 278 L CB -0.391 41.589 42.059 -0.132 0.000 0.966 278 L HN 0.058 nan 8.230 nan 0.000 0.454 279 N N 0.504 119.159 118.700 -0.075 0.000 2.780 279 N HA -0.166 4.574 4.740 -0.000 0.000 0.247 279 N C -0.103 175.372 175.510 -0.058 0.000 1.076 279 N CA 0.502 53.519 53.050 -0.055 0.000 0.688 279 N CB -0.983 37.487 38.487 -0.027 0.000 0.957 279 N HN 0.093 nan 8.380 nan 0.000 0.551 280 K N 0.232 120.584 120.400 -0.079 0.000 3.006 280 K HA 0.386 4.706 4.320 -0.000 0.000 0.265 280 K C 1.331 177.921 176.600 -0.016 0.000 1.279 280 K CA 0.439 56.691 56.287 -0.058 0.000 1.229 280 K CB -0.364 32.081 32.500 -0.091 0.000 1.555 280 K HN 0.445 nan 8.250 nan 0.000 0.300 281 A N 0.903 123.719 122.820 -0.007 0.000 1.978 281 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 281 A C 1.576 179.171 177.584 0.018 0.000 1.170 281 A CA 1.775 53.830 52.037 0.029 0.000 0.636 281 A CB -0.295 18.700 19.000 -0.009 0.000 0.810 281 A HN 0.491 nan 8.150 nan 0.000 0.448 282 N N 0.011 118.721 118.700 0.016 0.000 2.051 282 N HA -0.104 4.636 4.740 -0.000 0.000 0.192 282 N C 1.703 177.276 175.510 0.104 0.000 1.049 282 N CA 1.636 54.712 53.050 0.044 0.000 0.845 282 N CB -0.464 38.128 38.487 0.174 0.000 1.031 282 N HN 0.602 nan 8.380 nan 0.000 0.425 283 E N 0.132 120.442 120.200 0.183 0.000 2.049 283 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 283 E C 1.865 178.522 176.600 0.096 0.000 1.007 283 E CA 0.973 57.505 56.400 0.220 0.000 0.809 283 E CB -0.303 29.489 29.700 0.153 0.000 0.749 283 E HN 0.147 nan 8.360 nan 0.000 0.450 284 L N 0.547 121.770 121.223 -0.000 0.000 2.131 284 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 284 L C 2.062 178.806 176.870 -0.209 0.000 1.092 284 L CA 1.320 56.113 54.840 -0.078 0.000 0.759 284 L CB -0.408 41.626 42.059 -0.041 0.000 0.903 284 L HN 0.068 nan 8.230 nan 0.000 0.435 285 F N -0.820 118.826 119.950 -0.508 0.000 2.075 285 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 285 F C 2.076 177.570 175.800 -0.509 0.000 1.113 285 F CA 1.646 59.138 58.000 -0.847 0.000 1.218 285 F CB -0.790 37.700 39.000 -0.850 0.000 0.984 285 F HN 0.142 nan 8.300 nan 0.000 0.472 286 Y N -0.302 119.855 120.300 -0.240 0.000 2.133 286 Y HA -0.169 4.381 4.550 -0.000 0.000 0.287 286 Y C 2.341 178.116 175.900 -0.209 0.000 1.134 286 Y CA 1.427 59.363 58.100 -0.272 0.000 1.133 286 Y CB -1.487 36.897 38.460 -0.126 0.000 0.987 286 Y HN 0.137 nan 8.280 nan 0.000 0.502 287 L N 0.415 121.651 121.223 0.021 0.000 1.956 287 L HA -0.271 4.069 4.340 -0.000 0.000 0.216 287 L C 2.613 179.403 176.870 -0.132 0.000 1.073 287 L CA 2.468 57.293 54.840 -0.026 0.000 0.762 287 L CB -1.453 40.613 42.059 0.011 0.000 0.889 287 L HN 0.359 nan 8.230 nan 0.000 0.433 288 S N -1.652 113.912 115.700 -0.227 0.000 2.380 288 S HA -0.324 4.146 4.470 -0.000 0.000 0.229 288 S C 1.939 176.270 174.600 -0.449 0.000 1.043 288 S CA 1.881 59.868 58.200 -0.355 0.000 1.038 288 S CB -1.227 61.694 63.200 -0.464 0.000 0.872 288 S HN 0.729 nan 8.310 nan 0.000 0.456 289 H N 0.600 119.437 119.070 -0.387 0.000 2.548 289 H HA 0.319 4.875 4.556 -0.000 0.000 0.268 289 H C 2.105 177.280 175.328 -0.256 0.000 0.975 289 H CA 1.095 56.927 56.048 -0.359 0.000 1.195 289 H CB 0.096 29.570 29.762 -0.481 0.000 1.397 289 H HN 0.495 nan 8.280 nan 0.000 0.572 290 K N 0.736 121.067 120.400 -0.115 0.000 2.067 290 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 290 K C 1.679 178.232 176.600 -0.078 0.000 1.048 290 K CA 0.534 56.777 56.287 -0.073 0.000 0.954 290 K CB 0.014 32.491 32.500 -0.040 0.000 0.737 290 K HN 0.175 nan 8.250 nan 0.000 0.444 291 L N 1.005 122.162 121.223 -0.110 0.000 2.129 291 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 291 L C 2.077 178.845 176.870 -0.171 0.000 1.087 291 L CA 0.885 55.661 54.840 -0.108 0.000 0.757 291 L CB -0.319 41.648 42.059 -0.153 0.000 0.896 291 L HN 0.086 nan 8.230 nan 0.000 0.434 292 V N -1.148 118.593 119.914 -0.288 0.000 2.951 292 V HA -0.165 3.955 4.120 -0.000 0.000 0.255 292 V C 1.961 177.944 176.094 -0.185 0.000 1.088 292 V CA 1.433 63.491 62.300 -0.404 0.000 1.109 292 V CB -0.199 31.313 31.823 -0.519 0.000 0.724 292 V HN 0.394 nan 8.190 nan 0.000 0.471 293 D N 1.404 121.743 120.400 -0.101 0.000 2.103 293 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 293 D C 1.474 177.754 176.300 -0.033 0.000 0.978 293 D CA 1.323 55.296 54.000 -0.045 0.000 0.829 293 D CB 0.051 40.832 40.800 -0.032 0.000 0.981 293 D HN 0.476 nan 8.370 nan 0.000 0.464 294 L N -2.802 118.414 121.223 -0.012 0.000 2.857 294 L HA 0.417 4.757 4.340 -0.000 0.000 0.249 294 L C -0.487 176.341 176.870 -0.070 0.000 1.172 294 L CA -0.300 54.526 54.840 -0.025 0.000 0.980 294 L CB -0.337 41.729 42.059 0.012 0.000 1.299 294 L HN -0.112 nan 8.230 nan 0.000 0.535 295 Y N 0.231 120.468 120.300 -0.104 0.000 2.810 295 Y HA 0.389 4.939 4.550 -0.000 0.000 0.272 295 Y C -2.191 173.656 175.900 -0.089 0.000 0.938 295 Y CA -1.169 56.873 58.100 -0.097 0.000 1.129 295 Y CB 1.143 39.542 38.460 -0.101 0.000 1.192 295 Y HN 0.036 nan 8.280 nan 0.000 0.630 296 P HA 0.081 nan 4.420 nan 0.000 0.258 296 P C 0.713 178.305 177.300 0.487 0.000 1.559 296 P CA 0.693 63.951 63.100 0.264 0.000 0.855 296 P CB 0.167 32.040 31.700 0.288 0.000 1.594 297 S N -3.338 112.551 115.700 0.315 0.000 2.741 297 S HA 0.115 4.585 4.470 -0.000 0.000 0.245 297 S C 0.881 175.613 174.600 0.221 0.000 1.083 297 S CA -0.166 58.166 58.200 0.220 0.000 0.873 297 S CB -0.679 62.573 63.200 0.086 0.000 0.814 297 S HN 0.013 nan 8.310 nan 0.000 0.476 298 N N 3.684 122.530 118.700 0.242 0.000 2.470 298 N HA 0.344 5.084 4.740 -0.000 0.000 0.268 298 N C -2.176 173.404 175.510 0.116 0.000 1.136 298 N CA -1.892 51.236 53.050 0.129 0.000 0.961 298 N CB 1.296 39.856 38.487 0.122 0.000 1.067 298 N HN -0.014 nan 8.380 nan 0.000 0.468 299 P HA -0.122 nan 4.420 nan 0.000 0.219 299 P C 1.239 178.490 177.300 -0.082 0.000 1.146 299 P CA 0.669 63.678 63.100 -0.151 0.000 0.808 299 P CB 0.333 31.622 31.700 -0.684 0.000 0.779 300 V N -0.434 119.369 119.914 -0.185 0.000 2.453 300 V HA -0.252 3.868 4.120 -0.000 0.000 0.252 300 V C 2.236 178.437 176.094 0.178 0.000 1.068 300 V CA 2.294 64.684 62.300 0.151 0.000 1.070 300 V CB -1.518 30.388 31.823 0.137 0.000 0.664 300 V HN 0.199 nan 8.190 nan 0.000 0.461 301 S N -1.722 113.997 115.700 0.033 0.000 2.402 301 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 301 S C 1.526 175.938 174.600 -0.313 0.000 1.021 301 S CA 1.105 59.170 58.200 -0.224 0.000 0.974 301 S CB -0.247 62.668 63.200 -0.475 0.000 0.800 301 S HN 0.720 nan 8.310 nan 0.000 0.484 302 W N 0.077 121.413 121.300 0.061 0.000 2.942 302 W HA 0.240 4.900 4.660 0.000 0.000 0.263 302 W C 1.663 178.273 176.519 0.152 0.000 1.296 302 W CA -0.463 56.935 57.345 0.087 0.000 1.504 302 W CB -0.460 29.079 29.460 0.133 0.000 1.096 302 W HN 0.318 nan 8.180 nan 0.000 0.639 303 F N 1.707 121.796 119.950 0.232 0.000 2.206 303 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 303 F C 2.219 178.071 175.800 0.086 0.000 1.090 303 F CA 1.697 59.810 58.000 0.188 0.000 1.323 303 F CB -0.804 38.373 39.000 0.294 0.000 1.028 303 F HN -0.206 nan 8.300 nan 0.000 0.492 304 A N 0.324 123.084 122.820 -0.099 0.000 1.834 304 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 304 A C 2.340 179.754 177.584 -0.283 0.000 1.203 304 A CA 2.273 54.149 52.037 -0.268 0.000 0.621 304 A CB -1.705 17.176 19.000 -0.198 0.000 0.841 304 A HN 0.360 nan 8.150 nan 0.000 0.446 305 V N 0.251 119.974 119.914 -0.319 0.000 2.688 305 V HA -0.101 4.019 4.120 -0.000 0.000 0.256 305 V C 2.192 178.160 176.094 -0.211 0.000 1.084 305 V CA 2.508 64.548 62.300 -0.433 0.000 1.103 305 V CB -0.879 30.532 31.823 -0.687 0.000 0.688 305 V HN 0.599 nan 8.190 nan 0.000 0.480 306 G N -1.414 107.360 108.800 -0.044 0.000 2.394 306 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.214 306 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.214 306 G C 1.721 176.633 174.900 0.019 0.000 1.176 306 G CA 1.062 46.243 45.100 0.134 0.000 0.786 306 G HN 0.551 nan 8.290 nan 0.000 0.533 307 C N -0.301 118.903 119.300 -0.160 0.000 2.403 307 C HA -0.082 4.378 4.460 -0.000 0.000 0.279 307 C C 2.365 177.279 174.990 -0.126 0.000 1.269 307 C CA 0.743 59.634 59.018 -0.212 0.000 1.774 307 C CB -1.105 26.362 27.740 -0.454 0.000 1.993 307 C HN 0.549 nan 8.230 nan 0.000 0.496 308 Y N 0.303 120.433 120.300 -0.282 0.000 2.133 308 Y HA -0.181 4.369 4.550 -0.000 0.000 0.287 308 Y C 2.066 177.799 175.900 -0.278 0.000 1.134 308 Y CA 1.588 59.492 58.100 -0.326 0.000 1.133 308 Y CB -0.882 37.292 38.460 -0.478 0.000 0.987 308 Y HN 0.432 nan 8.280 nan 0.000 0.502 309 Y N 0.367 120.525 120.300 -0.237 0.000 2.632 309 Y HA 0.037 4.587 4.550 0.000 0.000 0.301 309 Y C 0.912 176.707 175.900 -0.176 0.000 1.172 309 Y CA 0.145 58.079 58.100 -0.276 0.000 1.328 309 Y CB -0.536 37.888 38.460 -0.059 0.000 1.016 309 Y HN 0.043 nan 8.280 nan 0.000 0.529 313 G N 1.218 109.946 108.800 -0.121 0.000 2.547 313 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.271 313 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.271 313 G C 0.187 175.092 174.900 0.008 0.000 1.209 313 G CA 1.347 46.450 45.100 0.004 0.000 0.959 313 G HN 2.265 nan 8.290 nan 0.000 0.563 314 H N 2.287 121.316 119.070 -0.067 0.000 2.708 314 H HA 0.552 5.108 4.556 -0.000 0.000 0.309 314 H C 1.872 177.175 175.328 -0.042 0.000 1.084 314 H CA 1.497 57.513 56.048 -0.052 0.000 1.165 314 H CB -1.022 28.713 29.762 -0.044 0.000 1.388 314 H HN 0.897 nan 8.280 nan 0.000 0.553 315 K N 0.861 121.165 120.400 -0.160 0.000 3.387 315 K HA -0.012 4.308 4.320 -0.000 0.000 0.300 315 K C 1.421 177.934 176.600 -0.145 0.000 0.980 315 K CA 0.481 56.628 56.287 -0.234 0.000 1.098 315 K CB -1.294 30.890 32.500 -0.527 0.000 1.227 315 K HN 0.546 nan 8.250 nan 0.000 0.367 316 N N 1.789 120.332 118.700 -0.262 0.000 2.061 316 N HA -0.217 4.523 4.740 -0.000 0.000 0.193 316 N C 1.307 176.763 175.510 -0.090 0.000 1.030 316 N CA 2.236 55.206 53.050 -0.133 0.000 0.856 316 N CB 0.084 38.485 38.487 -0.144 0.000 1.023 316 N HN 0.727 nan 8.380 nan 0.000 0.424 317 E N -0.453 119.676 120.200 -0.118 0.000 2.130 317 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 317 E C 2.029 178.565 176.600 -0.106 0.000 0.998 317 E CA 1.209 57.544 56.400 -0.109 0.000 0.806 317 E CB -0.472 29.154 29.700 -0.122 0.000 0.738 317 E HN 0.604 nan 8.360 nan 0.000 0.459 318 H N 0.121 119.089 119.070 -0.169 0.000 2.270 318 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 318 H C 2.206 177.563 175.328 0.048 0.000 1.077 318 H CA 1.270 57.221 56.048 -0.161 0.000 1.294 318 H CB -0.286 29.330 29.762 -0.244 0.000 1.371 318 H HN 0.280 nan 8.280 nan 0.000 0.491 319 A N 1.492 124.482 122.820 0.284 0.000 1.881 319 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 319 A C 2.398 180.119 177.584 0.229 0.000 1.215 319 A CA 2.191 54.428 52.037 0.333 0.000 0.648 319 A CB -0.881 18.233 19.000 0.190 0.000 0.832 319 A HN 0.343 nan 8.150 nan 0.000 0.455 320 R N -1.054 119.483 120.500 0.062 0.000 2.139 320 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 320 R C 2.506 178.870 176.300 0.106 0.000 1.145 320 R CA 1.704 57.828 56.100 0.040 0.000 0.976 320 R CB -0.228 29.954 30.300 -0.197 0.000 0.866 320 R HN 0.598 nan 8.270 nan 0.000 0.449 321 R N -0.935 119.548 120.500 -0.028 0.000 2.115 321 R HA -0.138 4.202 4.340 -0.000 0.000 0.226 321 R C 1.560 177.756 176.300 -0.172 0.000 1.100 321 R CA 1.429 57.430 56.100 -0.164 0.000 0.980 321 R CB -0.051 30.035 30.300 -0.357 0.000 0.875 321 R HN 0.267 nan 8.270 nan 0.000 0.445 322 Y N 0.124 120.478 120.300 0.090 0.000 2.243 322 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 322 Y C 2.032 178.003 175.900 0.119 0.000 1.124 322 Y CA 0.839 59.045 58.100 0.177 0.000 1.159 322 Y CB -0.148 38.520 38.460 0.346 0.000 1.008 322 Y HN -0.025 nan 8.280 nan 0.000 0.527 323 L N -0.469 120.914 121.223 0.268 0.000 2.141 323 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 323 L C 2.454 179.210 176.870 -0.190 0.000 1.094 323 L CA 1.511 56.435 54.840 0.141 0.000 0.763 323 L CB -0.613 41.589 42.059 0.239 0.000 0.908 323 L HN 0.283 nan 8.230 nan 0.000 0.437 324 S N -0.126 115.426 115.700 -0.247 0.000 2.461 324 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 324 S C 2.142 176.543 174.600 -0.333 0.000 1.005 324 S CA 0.924 58.836 58.200 -0.479 0.000 0.942 324 S CB -0.243 62.776 63.200 -0.301 0.000 0.776 324 S HN 0.352 nan 8.310 nan 0.000 0.514 325 K N 0.700 120.950 120.400 -0.249 0.000 2.486 325 K HA 0.579 4.899 4.320 -0.000 0.000 0.194 325 K C 1.991 178.361 176.600 -0.383 0.000 1.033 325 K CA 0.944 57.022 56.287 -0.349 0.000 1.004 325 K CB -0.988 31.242 32.500 -0.451 0.000 0.798 325 K HN 0.718 nan 8.250 nan 0.000 0.495 326 A N 0.501 123.187 122.820 -0.223 0.000 1.993 326 A HA 0.051 4.371 4.320 -0.000 0.000 0.207 326 A C 2.556 180.029 177.584 -0.185 0.000 1.224 326 A CA 1.683 53.647 52.037 -0.122 0.000 0.749 326 A CB -0.449 18.609 19.000 0.097 0.000 0.884 326 A HN 0.581 nan 8.150 nan 0.000 0.467 327 T N -1.097 113.244 114.554 -0.355 0.000 2.737 327 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 327 T C 1.542 176.136 174.700 -0.178 0.000 1.038 327 T CA 2.060 63.907 62.100 -0.422 0.000 1.144 327 T CB -1.484 66.778 68.868 -1.011 0.000 0.866 327 T HN 0.576 nan 8.240 nan 0.000 0.434 328 T N -0.521 113.912 114.554 -0.202 0.000 3.609 328 T HA 0.457 4.807 4.350 -0.000 0.000 0.245 328 T C 0.723 175.342 174.700 -0.134 0.000 0.980 328 T CA -0.060 61.965 62.100 -0.125 0.000 0.940 328 T CB -0.251 68.537 68.868 -0.134 0.000 1.105 328 T HN 0.364 nan 8.240 nan 0.000 0.627 329 L N -1.117 120.034 121.223 -0.119 0.000 3.857 329 L HA 0.514 4.854 4.340 -0.000 0.000 0.369 329 L C -0.253 176.580 176.870 -0.063 0.000 1.105 329 L CA 0.184 54.954 54.840 -0.117 0.000 1.360 329 L CB 0.884 42.826 42.059 -0.195 0.000 1.813 329 L HN 0.394 nan 8.230 nan 0.000 0.630 330 E N 0.216 120.398 120.200 -0.031 0.000 2.665 330 E HA 0.091 4.441 4.350 -0.000 0.000 0.396 330 E C -0.068 176.605 176.600 0.121 0.000 1.050 330 E CA -0.033 56.389 56.400 0.036 0.000 0.731 330 E CB 0.415 30.122 29.700 0.012 0.000 1.568 330 E HN -0.017 nan 8.360 nan 0.000 0.385 331 K N 0.044 120.534 120.400 0.150 0.000 2.360 331 K HA -0.094 4.226 4.320 -0.000 0.000 0.201 331 K C 1.498 178.344 176.600 0.410 0.000 1.046 331 K CA 1.796 58.268 56.287 0.308 0.000 0.940 331 K CB -0.143 32.520 32.500 0.273 0.000 0.748 331 K HN 0.515 nan 8.250 nan 0.000 0.465 332 T N -2.743 111.970 114.554 0.264 0.000 3.169 332 T HA -0.038 4.312 4.350 -0.000 0.000 0.250 332 T C 0.458 175.315 174.700 0.261 0.000 1.111 332 T CA -0.341 61.897 62.100 0.229 0.000 1.010 332 T CB -0.392 68.566 68.868 0.150 0.000 0.984 332 T HN 0.020 nan 8.240 nan 0.000 0.537 333 Y N 2.851 123.229 120.300 0.130 0.000 2.632 333 Y HA 0.548 5.098 4.550 -0.000 0.000 0.336 333 Y C 1.519 177.459 175.900 0.067 0.000 1.237 333 Y CA -1.629 56.495 58.100 0.040 0.000 1.595 333 Y CB -0.302 38.136 38.460 -0.038 0.000 1.508 333 Y HN 0.191 nan 8.280 nan 0.000 0.480 334 G N 4.643 113.381 108.800 -0.104 0.000 2.513 334 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 334 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 334 G C -0.544 174.224 174.900 -0.220 0.000 1.160 334 G CA 0.700 45.793 45.100 -0.012 0.000 0.767 334 G HN 0.505 nan 8.290 nan 0.000 0.571 335 P HA -0.095 nan 4.420 nan 0.000 0.217 335 P C 1.907 178.776 177.300 -0.720 0.000 1.148 335 P CA 1.933 64.524 63.100 -0.848 0.000 0.834 335 P CB -0.145 30.637 31.700 -1.529 0.000 0.783 336 A N -2.760 119.722 122.820 -0.565 0.000 2.119 336 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 336 A C 1.841 179.367 177.584 -0.097 0.000 1.152 336 A CA 0.466 52.418 52.037 -0.141 0.000 0.708 336 A CB -1.464 17.506 19.000 -0.050 0.000 0.805 336 A HN 0.232 nan 8.150 nan 0.000 0.460 337 W N -1.054 120.250 121.300 0.007 0.000 2.576 337 W HA 0.159 4.819 4.660 -0.000 0.000 0.270 337 W C 1.865 178.466 176.519 0.137 0.000 1.255 337 W CA 0.249 57.654 57.345 0.100 0.000 1.314 337 W CB 0.021 29.520 29.460 0.066 0.000 1.101 337 W HN 0.272 nan 8.180 nan 0.000 0.595 338 I N -0.032 120.691 120.570 0.255 0.000 2.406 338 I HA -0.177 3.993 4.170 -0.000 0.000 0.249 338 I C 2.426 178.444 176.117 -0.165 0.000 1.122 338 I CA 1.340 62.712 61.300 0.119 0.000 1.431 338 I CB -0.211 37.802 38.000 0.021 0.000 1.087 338 I HN -0.057 nan 8.210 nan 0.000 0.424 339 A N -0.423 122.405 122.820 0.013 0.000 1.968 339 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 339 A C 2.139 179.807 177.584 0.139 0.000 1.169 339 A CA 1.092 53.167 52.037 0.064 0.000 0.638 339 A CB -0.838 18.340 19.000 0.296 0.000 0.812 339 A HN 0.542 nan 8.150 nan 0.000 0.446 340 Y N 0.850 121.171 120.300 0.035 0.000 2.089 340 Y HA -0.064 4.486 4.550 -0.000 0.000 0.282 340 Y C 2.543 178.447 175.900 0.007 0.000 1.139 340 Y CA 1.430 59.531 58.100 0.001 0.000 1.123 340 Y CB -0.956 37.528 38.460 0.040 0.000 0.980 340 Y HN 0.236 nan 8.280 nan 0.000 0.493 341 G N -1.301 107.556 108.800 0.094 0.000 2.440 341 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 341 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 341 G C 1.461 176.330 174.900 -0.051 0.000 1.154 341 G CA 1.188 46.205 45.100 -0.138 0.000 0.767 341 G HN 0.653 nan 8.290 nan 0.000 0.552 342 H N 0.375 119.449 119.070 0.006 0.000 2.492 342 H HA -0.125 4.431 4.556 -0.000 0.000 0.296 342 H C 2.875 178.154 175.328 -0.082 0.000 1.095 342 H CA 1.035 57.090 56.048 0.011 0.000 1.281 342 H CB 0.261 30.026 29.762 0.006 0.000 1.374 342 H HN 0.590 nan 8.280 nan 0.000 0.545 343 S N 0.232 115.890 115.700 -0.070 0.000 2.425 343 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 343 S C 1.777 176.185 174.600 -0.321 0.000 1.024 343 S CA 0.376 58.435 58.200 -0.234 0.000 0.951 343 S CB -0.345 62.630 63.200 -0.375 0.000 0.796 343 S HN 0.190 nan 8.310 nan 0.000 0.498 344 F N 2.573 122.403 119.950 -0.201 0.000 2.163 344 F HA 0.340 4.867 4.527 -0.000 0.000 0.297 344 F C 2.900 178.601 175.800 -0.166 0.000 1.094 344 F CA 0.433 58.312 58.000 -0.201 0.000 1.290 344 F CB -1.078 37.772 39.000 -0.250 0.000 1.017 344 F HN 0.318 nan 8.300 nan 0.000 0.483 345 A N 0.220 123.070 122.820 0.049 0.000 2.076 345 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 345 A C 2.223 179.792 177.584 -0.025 0.000 1.160 345 A CA 1.979 54.030 52.037 0.025 0.000 0.653 345 A CB -1.284 17.798 19.000 0.136 0.000 0.801 345 A HN 0.307 nan 8.150 nan 0.000 0.455 346 V N -3.787 116.107 119.914 -0.033 0.000 2.878 346 V HA 0.077 4.197 4.120 -0.000 0.000 0.250 346 V C 1.487 177.556 176.094 -0.041 0.000 1.075 346 V CA 1.384 63.658 62.300 -0.043 0.000 1.096 346 V CB -0.407 31.391 31.823 -0.041 0.000 0.724 346 V HN 0.328 nan 8.190 nan 0.000 0.467 347 E N 0.684 120.863 120.200 -0.035 0.000 2.489 347 E HA 0.176 4.526 4.350 -0.000 0.000 0.193 347 E C 1.120 177.686 176.600 -0.057 0.000 1.057 347 E CA 0.762 57.150 56.400 -0.020 0.000 0.866 347 E CB 0.526 30.229 29.700 0.005 0.000 0.916 347 E HN 0.828 nan 8.360 nan 0.000 0.500 348 S N -0.241 115.373 115.700 -0.143 0.000 2.659 348 S HA -0.176 4.294 4.470 -0.000 0.000 0.264 348 S C 0.408 174.748 174.600 -0.434 0.000 1.310 348 S CA 0.682 58.688 58.200 -0.322 0.000 1.262 348 S CB -1.291 61.826 63.200 -0.138 0.000 1.548 348 S HN 0.409 nan 8.310 nan 0.000 0.657 349 E N 1.607 121.689 120.200 -0.198 0.000 2.676 349 E HA 0.053 4.403 4.350 -0.000 0.000 0.318 349 E C 1.016 177.527 176.600 -0.148 0.000 1.514 349 E CA -0.303 56.028 56.400 -0.115 0.000 1.667 349 E CB -0.277 29.438 29.700 0.024 0.000 1.336 349 E HN 0.539 nan 8.360 nan 0.000 0.492 350 H N 1.290 120.347 119.070 -0.022 0.000 2.400 350 H HA -0.184 4.372 4.556 -0.000 0.000 0.295 350 H C 1.212 176.482 175.328 -0.097 0.000 1.118 350 H CA 1.417 57.444 56.048 -0.035 0.000 1.256 350 H CB 0.177 29.934 29.762 -0.009 0.000 1.365 350 H HN 0.381 nan 8.280 nan 0.000 0.502 351 D N 0.677 121.073 120.400 -0.007 0.000 2.123 351 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 351 D C 2.242 178.422 176.300 -0.200 0.000 0.992 351 D CA 1.156 55.103 54.000 -0.089 0.000 0.833 351 D CB -0.125 40.618 40.800 -0.095 0.000 0.954 351 D HN 0.606 nan 8.370 nan 0.000 0.455 352 Q N 0.305 119.877 119.800 -0.380 0.000 2.250 352 Q HA 0.233 4.573 4.340 -0.000 0.000 0.200 352 Q C 1.162 176.784 176.000 -0.630 0.000 0.941 352 Q CA 0.234 55.600 55.803 -0.728 0.000 0.872 352 Q CB 0.238 28.102 28.738 -1.455 0.000 0.965 352 Q HN 0.090 nan 8.270 nan 0.000 0.480 356 A N -0.458 122.398 122.820 0.060 0.000 1.930 356 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 356 A C 1.874 179.576 177.584 0.198 0.000 1.175 356 A CA 1.936 54.098 52.037 0.209 0.000 0.627 356 A CB -0.771 18.456 19.000 0.379 0.000 0.815 356 A HN 0.658 nan 8.150 nan 0.000 0.443 357 Y N -1.580 118.822 120.300 0.171 0.000 2.293 357 Y HA -0.058 4.492 4.550 -0.000 0.000 0.291 357 Y C 1.983 177.867 175.900 -0.027 0.000 1.137 357 Y CA 0.414 58.557 58.100 0.072 0.000 1.202 357 Y CB -0.946 37.519 38.460 0.009 0.000 0.990 357 Y HN 0.354 nan 8.280 nan 0.000 0.537 358 F N -0.003 120.017 119.950 0.116 0.000 2.407 358 F HA -0.142 4.385 4.527 0.000 0.000 0.299 358 F C 2.488 178.269 175.800 -0.031 0.000 1.097 358 F CA 1.578 59.601 58.000 0.038 0.000 1.422 358 F CB -0.603 38.395 39.000 -0.004 0.000 1.067 358 F HN 0.094 nan 8.300 nan 0.000 0.539 359 T N -2.854 111.722 114.554 0.037 0.000 2.896 359 T HA 0.014 4.364 4.350 -0.000 0.000 0.263 359 T C 2.192 176.816 174.700 -0.127 0.000 1.050 359 T CA 0.776 62.747 62.100 -0.215 0.000 1.140 359 T CB -0.638 67.778 68.868 -0.753 0.000 0.877 359 T HN 0.123 nan 8.240 nan 0.000 0.457 360 A N 1.758 124.597 122.820 0.031 0.000 1.969 360 A HA 0.441 4.761 4.320 -0.000 0.000 0.218 360 A C 2.684 180.316 177.584 0.080 0.000 1.169 360 A CA 1.476 53.584 52.037 0.118 0.000 0.635 360 A CB -1.204 17.927 19.000 0.218 0.000 0.810 360 A HN 0.737 nan 8.150 nan 0.000 0.445 361 A N -1.117 121.743 122.820 0.067 0.000 2.119 361 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 361 A C 2.009 179.635 177.584 0.070 0.000 1.153 361 A CA 1.279 53.352 52.037 0.060 0.000 0.692 361 A CB -0.224 18.788 19.000 0.021 0.000 0.799 361 A HN 0.519 nan 8.150 nan 0.000 0.458 362 Q N -0.434 119.400 119.800 0.058 0.000 2.204 362 Q HA 0.221 4.561 4.340 -0.000 0.000 0.198 362 Q C 0.865 176.892 176.000 0.044 0.000 0.946 362 Q CA 0.408 56.241 55.803 0.050 0.000 0.859 362 Q CB -0.291 28.465 28.738 0.029 0.000 0.946 362 Q HN 0.609 nan 8.270 nan 0.000 0.474 366 G N 0.346 109.195 108.800 0.082 0.000 2.347 366 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.247 366 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.247 366 G C 0.304 175.284 174.900 0.133 0.000 1.037 366 G CA 0.349 45.496 45.100 0.079 0.000 0.622 366 G HN 0.760 nan 8.290 nan 0.000 0.521 367 C N 3.165 122.570 119.300 0.176 0.000 2.593 367 C HA 0.604 5.064 4.460 -0.000 0.000 0.409 367 C C 2.119 177.275 174.990 0.277 0.000 1.304 367 C CA 0.400 59.606 59.018 0.313 0.000 2.007 367 C CB -0.096 27.815 27.740 0.286 0.000 2.614 367 C HN 0.607 nan 8.230 nan 0.000 0.585 368 H N 4.547 123.807 119.070 0.317 0.000 2.562 368 H HA 0.044 4.600 4.556 -0.000 0.000 0.267 368 H C 1.554 176.955 175.328 0.121 0.000 0.959 368 H CA 0.768 56.932 56.048 0.194 0.000 1.204 368 H CB -0.251 29.629 29.762 0.197 0.000 1.430 368 H HN 0.721 nan 8.280 nan 0.000 0.545 369 L N 0.886 121.888 121.223 -0.368 0.000 1.989 369 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 369 L C -1.043 175.794 176.870 -0.056 0.000 1.071 369 L CA 0.482 55.169 54.840 -0.254 0.000 0.749 369 L CB -1.647 40.334 42.059 -0.130 0.000 0.890 369 L HN 0.271 nan 8.230 nan 0.000 0.431 373 Y N 0.846 121.037 120.300 -0.182 0.000 2.476 373 Y HA 0.267 4.817 4.550 -0.000 0.000 0.283 373 Y C 2.286 177.986 175.900 -0.333 0.000 1.109 373 Y CA 1.375 59.251 58.100 -0.373 0.000 1.246 373 Y CB -0.262 37.644 38.460 -0.925 0.000 1.068 373 Y HN 0.282 nan 8.280 nan 0.000 0.552 374 I N -2.937 117.463 120.570 -0.283 0.000 2.353 374 I HA 0.027 4.197 4.170 -0.000 0.000 0.248 374 I C 2.441 178.307 176.117 -0.418 0.000 1.119 374 I CA 1.378 62.439 61.300 -0.399 0.000 1.417 374 I CB -1.117 36.383 38.000 -0.832 0.000 1.078 374 I HN 0.091 nan 8.210 nan 0.000 0.421 375 G N 2.435 111.011 108.800 -0.373 0.000 2.459 375 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 375 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 375 G C 1.675 176.333 174.900 -0.404 0.000 1.183 375 G CA 1.198 46.023 45.100 -0.458 0.000 0.776 375 G HN 0.412 nan 8.290 nan 0.000 0.552 376 L N 0.536 121.695 121.223 -0.107 0.000 1.989 376 L HA -0.030 4.310 4.340 -0.000 0.000 0.211 376 L C 2.507 179.472 176.870 0.157 0.000 1.071 376 L CA 2.308 57.295 54.840 0.246 0.000 0.749 376 L CB -0.615 41.661 42.059 0.361 0.000 0.890 376 L HN 0.130 nan 8.230 nan 0.000 0.431 377 E N -0.872 119.395 120.200 0.112 0.000 2.219 377 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 377 E C 2.138 178.728 176.600 -0.018 0.000 0.998 377 E CA 1.401 57.852 56.400 0.086 0.000 0.818 377 E CB -0.369 29.398 29.700 0.110 0.000 0.741 377 E HN 0.611 nan 8.360 nan 0.000 0.477 378 Y N 0.443 120.727 120.300 -0.027 0.000 2.184 378 Y HA -0.029 4.521 4.550 -0.000 0.000 0.290 378 Y C 2.614 178.495 175.900 -0.031 0.000 1.129 378 Y CA 1.160 59.231 58.100 -0.049 0.000 1.144 378 Y CB -0.933 37.472 38.460 -0.092 0.000 0.995 378 Y HN 0.076 nan 8.280 nan 0.000 0.513 379 G N 0.053 108.949 108.800 0.161 0.000 2.469 379 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 379 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 379 G C 1.688 176.653 174.900 0.109 0.000 1.150 379 G CA 1.190 46.375 45.100 0.142 0.000 0.763 379 G HN 0.371 nan 8.290 nan 0.000 0.561 380 L N 1.090 122.364 121.223 0.086 0.000 2.131 380 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 380 L C 2.828 179.666 176.870 -0.054 0.000 1.092 380 L CA 1.619 56.475 54.840 0.027 0.000 0.759 380 L CB -0.672 41.386 42.059 -0.002 0.000 0.903 380 L HN 0.417 nan 8.230 nan 0.000 0.435 381 T N -4.636 109.883 114.554 -0.059 0.000 3.122 381 T HA 0.144 4.494 4.350 -0.000 0.000 0.250 381 T C 0.692 175.399 174.700 0.012 0.000 1.067 381 T CA -0.164 61.896 62.100 -0.066 0.000 0.966 381 T CB 0.040 68.862 68.868 -0.077 0.000 1.002 381 T HN 0.332 nan 8.240 nan 0.000 0.542 382 N N 0.836 119.557 118.700 0.035 0.000 3.003 382 N HA -0.131 4.609 4.740 -0.000 0.000 0.237 382 N C -0.639 174.892 175.510 0.036 0.000 0.969 382 N CA 0.381 53.451 53.050 0.034 0.000 0.941 382 N CB -1.988 36.512 38.487 0.022 0.000 1.098 382 N HN 0.490 nan 8.380 nan 0.000 0.563 383 N N 1.172 119.910 118.700 0.064 0.000 3.052 383 N HA 0.101 4.841 4.740 -0.000 0.000 0.302 383 N C 0.944 176.445 175.510 -0.015 0.000 1.332 383 N CA 0.423 53.485 53.050 0.019 0.000 1.129 383 N CB 0.130 38.647 38.487 0.050 0.000 1.436 383 N HN 0.327 nan 8.380 nan 0.000 0.536 384 S N -0.310 115.394 115.700 0.006 0.000 2.440 384 S HA -0.188 4.282 4.470 -0.000 0.000 0.240 384 S C 1.721 176.312 174.600 -0.014 0.000 1.014 384 S CA 0.947 59.155 58.200 0.013 0.000 0.980 384 S CB 0.129 63.339 63.200 0.016 0.000 0.775 384 S HN 0.411 nan 8.310 nan 0.000 0.499 385 K N 0.750 121.121 120.400 -0.048 0.000 2.211 385 K HA 0.292 4.612 4.320 -0.000 0.000 0.201 385 K C 1.763 178.307 176.600 -0.094 0.000 1.052 385 K CA 0.307 56.560 56.287 -0.056 0.000 0.973 385 K CB -0.050 32.419 32.500 -0.053 0.000 0.766 385 K HN 0.337 nan 8.250 nan 0.000 0.466 386 L N 0.077 121.187 121.223 -0.187 0.000 2.446 386 L HA 0.105 4.445 4.340 -0.000 0.000 0.219 386 L C 2.224 179.014 176.870 -0.134 0.000 1.116 386 L CA 0.442 55.115 54.840 -0.280 0.000 0.844 386 L CB -0.044 41.523 42.059 -0.820 0.000 0.970 386 L HN 0.179 nan 8.230 nan 0.000 0.457 387 A N -0.383 122.361 122.820 -0.127 0.000 1.929 387 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 387 A C 2.278 179.709 177.584 -0.256 0.000 1.176 387 A CA 1.163 53.089 52.037 -0.184 0.000 0.628 387 A CB -0.265 18.684 19.000 -0.086 0.000 0.816 387 A HN 0.289 nan 8.150 nan 0.000 0.444 388 E N 0.240 120.415 120.200 -0.041 0.000 2.150 388 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 388 E C 2.195 178.809 176.600 0.024 0.000 0.985 388 E CA 0.633 57.066 56.400 0.055 0.000 0.814 388 E CB -0.169 29.564 29.700 0.054 0.000 0.752 388 E HN 0.585 nan 8.360 nan 0.000 0.466 389 R N -0.773 119.709 120.500 -0.031 0.000 2.073 389 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 389 R C 2.357 178.546 176.300 -0.185 0.000 1.134 389 R CA 1.606 57.626 56.100 -0.133 0.000 0.952 389 R CB -0.346 29.803 30.300 -0.253 0.000 0.850 389 R HN 0.188 nan 8.270 nan 0.000 0.433 390 F N -0.909 118.973 119.950 -0.113 0.000 2.456 390 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 390 F C 1.817 177.606 175.800 -0.019 0.000 1.104 390 F CA 0.387 58.332 58.000 -0.091 0.000 1.435 390 F CB -0.082 38.840 39.000 -0.130 0.000 1.078 390 F HN -0.085 nan 8.300 nan 0.000 0.546 391 F N 0.517 120.545 119.950 0.130 0.000 2.146 391 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 391 F C 2.736 178.532 175.800 -0.007 0.000 1.096 391 F CA 1.118 59.127 58.000 0.014 0.000 1.275 391 F CB -1.457 37.496 39.000 -0.077 0.000 1.008 391 F HN -0.048 nan 8.300 nan 0.000 0.480 392 S N -0.927 114.880 115.700 0.179 0.000 2.436 392 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 392 S C 1.757 176.392 174.600 0.058 0.000 1.014 392 S CA 0.480 58.740 58.200 0.100 0.000 0.950 392 S CB -0.553 62.689 63.200 0.071 0.000 0.784 392 S HN 0.453 nan 8.310 nan 0.000 0.504 393 Q N 1.166 120.985 119.800 0.032 0.000 2.083 393 Q HA 0.117 4.457 4.340 -0.000 0.000 0.198 393 Q C 2.505 178.550 176.000 0.074 0.000 0.969 393 Q CA 1.301 57.113 55.803 0.014 0.000 0.838 393 Q CB -0.428 28.276 28.738 -0.057 0.000 0.900 393 Q HN 0.747 nan 8.270 nan 0.000 0.436 394 A N 0.475 123.374 122.820 0.131 0.000 2.014 394 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 394 A C 1.943 179.553 177.584 0.043 0.000 1.163 394 A CA 0.790 52.926 52.037 0.165 0.000 0.652 394 A CB -0.328 18.824 19.000 0.253 0.000 0.808 394 A HN 0.253 nan 8.150 nan 0.000 0.449 395 L N 0.254 121.509 121.223 0.054 0.000 2.240 395 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 395 L C 1.704 178.578 176.870 0.007 0.000 1.106 395 L CA 1.103 55.959 54.840 0.025 0.000 0.793 395 L CB -0.057 42.050 42.059 0.080 0.000 0.927 395 L HN 0.438 nan 8.230 nan 0.000 0.446 396 S N -1.140 114.570 115.700 0.017 0.000 2.667 396 S HA 0.340 4.810 4.470 -0.000 0.000 0.251 396 S C 0.828 175.427 174.600 -0.002 0.000 1.075 396 S CA -0.212 57.992 58.200 0.007 0.000 1.130 396 S CB -0.175 63.032 63.200 0.012 0.000 0.795 396 S HN 0.314 nan 8.310 nan 0.000 0.462 397 I N -0.880 119.674 120.570 -0.026 0.000 3.416 397 I HA 0.316 4.486 4.170 -0.000 0.000 0.266 397 I C 0.515 176.577 176.117 -0.091 0.000 1.067 397 I CA -0.178 61.105 61.300 -0.028 0.000 1.560 397 I CB -0.045 37.978 38.000 0.040 0.000 1.826 397 I HN 0.304 nan 8.210 nan 0.000 0.385 398 A N 2.203 124.880 122.820 -0.239 0.000 2.937 398 A HA 0.530 4.850 4.320 -0.000 0.000 0.338 398 A C -2.162 175.307 177.584 -0.192 0.000 1.273 398 A CA -1.183 50.691 52.037 -0.272 0.000 0.937 398 A CB -0.387 18.271 19.000 -0.570 0.000 1.133 398 A HN 0.082 nan 8.150 nan 0.000 0.491 399 P HA -0.067 nan 4.420 nan 0.000 0.223 399 P C 0.562 177.843 177.300 -0.032 0.000 1.151 399 P CA 1.022 64.100 63.100 -0.037 0.000 0.787 399 P CB 0.396 32.085 31.700 -0.018 0.000 0.788 400 E N -0.151 120.013 120.200 -0.059 0.000 2.335 400 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 400 E C -0.101 176.441 176.600 -0.096 0.000 1.077 400 E CA 0.168 56.529 56.400 -0.065 0.000 1.010 400 E CB -0.679 28.980 29.700 -0.068 0.000 1.141 400 E HN 0.240 nan 8.360 nan 0.000 0.452 401 D N 1.087 121.432 120.400 -0.091 0.000 2.359 401 D HA 0.135 4.775 4.640 -0.000 0.000 0.230 401 D C -1.822 174.414 176.300 -0.106 0.000 1.118 401 D CA -2.333 51.599 54.000 -0.113 0.000 0.844 401 D CB 1.783 42.553 40.800 -0.049 0.000 1.059 401 D HN -0.170 nan 8.370 nan 0.000 0.493 402 P HA -0.033 nan 4.420 nan 0.000 0.222 402 P C 0.925 178.204 177.300 -0.036 0.000 1.147 402 P CA 0.630 63.610 63.100 -0.199 0.000 0.790 402 P CB 0.080 31.529 31.700 -0.418 0.000 0.780 403 F N -1.575 118.396 119.950 0.036 0.000 2.710 403 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 403 F C 1.542 177.357 175.800 0.025 0.000 1.137 403 F CA -0.380 57.645 58.000 0.041 0.000 1.444 403 F CB -1.289 37.724 39.000 0.022 0.000 1.111 403 F HN -0.279 nan 8.300 nan 0.000 0.580 407 E N 1.781 122.086 120.200 0.174 0.000 2.478 407 E HA 0.019 4.369 4.350 -0.000 0.000 0.198 407 E C 2.010 178.336 176.600 -0.456 0.000 1.046 407 E CA 0.775 57.187 56.400 0.020 0.000 0.870 407 E CB 0.519 30.270 29.700 0.084 0.000 0.818 407 E HN 0.258 nan 8.360 nan 0.000 0.527 408 V N 0.794 120.214 119.914 -0.823 0.000 2.446 408 V HA -0.045 4.075 4.120 -0.000 0.000 0.244 408 V C 2.356 178.002 176.094 -0.746 0.000 1.039 408 V CA 1.825 63.426 62.300 -1.166 0.000 1.045 408 V CB -0.687 30.154 31.823 -1.636 0.000 0.681 408 V HN 0.342 nan 8.190 nan 0.000 0.459 409 G N -0.300 108.101 108.800 -0.665 0.000 2.408 409 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 409 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 409 G C 1.699 176.329 174.900 -0.450 0.000 1.150 409 G CA 1.052 45.760 45.100 -0.653 0.000 0.776 409 G HN 0.313 nan 8.290 nan 0.000 0.542 410 V N 0.611 120.419 119.914 -0.176 0.000 2.324 410 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 410 V C 3.043 179.223 176.094 0.144 0.000 1.060 410 V CA 1.820 64.198 62.300 0.130 0.000 1.042 410 V CB -0.333 31.581 31.823 0.153 0.000 0.650 410 V HN 0.269 nan 8.190 nan 0.000 0.450 411 V N -0.196 119.758 119.914 0.068 0.000 2.379 411 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 411 V C 2.638 178.796 176.094 0.108 0.000 1.044 411 V CA 1.608 63.995 62.300 0.145 0.000 1.036 411 V CB -1.085 30.895 31.823 0.262 0.000 0.664 411 V HN 0.552 nan 8.190 nan 0.000 0.453 412 A N 0.086 122.916 122.820 0.017 0.000 1.892 412 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 412 A C 2.141 179.765 177.584 0.066 0.000 1.188 412 A CA 2.284 54.328 52.037 0.012 0.000 0.631 412 A CB -0.898 18.086 19.000 -0.027 0.000 0.822 412 A HN 0.540 nan 8.150 nan 0.000 0.447 413 F N 0.756 120.711 119.950 0.007 0.000 2.115 413 F HA -0.296 4.231 4.527 -0.000 0.000 0.300 413 F C 2.530 178.418 175.800 0.146 0.000 1.092 413 F CA 2.443 60.533 58.000 0.150 0.000 1.245 413 F CB -0.211 38.929 39.000 0.234 0.000 0.995 413 F HN 0.342 nan 8.300 nan 0.000 0.481 414 Q N -0.285 119.709 119.800 0.322 0.000 2.224 414 Q HA -0.166 4.173 4.340 -0.000 0.000 0.203 414 Q C 1.478 177.493 176.000 0.024 0.000 0.970 414 Q CA 1.134 57.060 55.803 0.205 0.000 0.865 414 Q CB -0.315 28.555 28.738 0.219 0.000 0.922 414 Q HN 0.458 nan 8.270 nan 0.000 0.445 415 N N -0.388 118.296 118.700 -0.027 0.000 2.550 415 N HA -0.038 4.702 4.740 -0.000 0.000 0.186 415 N C 1.025 176.390 175.510 -0.243 0.000 1.110 415 N CA 1.107 54.100 53.050 -0.094 0.000 0.912 415 N CB 0.525 38.972 38.487 -0.066 0.000 0.968 415 N HN 0.432 nan 8.380 nan 0.000 0.448 416 G N 0.575 109.124 108.800 -0.417 0.000 2.175 416 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 416 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 416 G C -0.006 174.210 174.900 -1.140 0.000 0.982 416 G CA -0.123 44.452 45.100 -0.876 0.000 0.641 416 G HN 0.418 nan 8.290 nan 0.000 0.527 417 E N 0.866 120.707 120.200 -0.598 0.000 2.261 417 E HA 0.209 4.559 4.350 -0.000 0.000 0.308 417 E C 1.324 177.808 176.600 -0.193 0.000 1.400 417 E CA -0.745 55.437 56.400 -0.363 0.000 1.542 417 E CB -0.145 29.458 29.700 -0.162 0.000 1.369 417 E HN 0.540 nan 8.360 nan 0.000 0.493 418 W N 1.076 122.334 121.300 -0.070 0.000 2.338 418 W HA -0.272 4.388 4.660 -0.000 0.000 0.304 418 W C 2.392 178.928 176.519 0.029 0.000 1.212 418 W CA 1.449 58.782 57.345 -0.020 0.000 1.264 418 W CB -1.064 28.373 29.460 -0.038 0.000 1.142 418 W HN 0.388 nan 8.180 nan 0.000 0.512 419 K N 0.809 121.336 120.400 0.212 0.000 2.020 419 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 419 K C 1.782 178.434 176.600 0.087 0.000 1.050 419 K CA 2.724 59.089 56.287 0.131 0.000 0.929 419 K CB -1.846 30.699 32.500 0.075 0.000 0.714 419 K HN 0.373 nan 8.250 nan 0.000 0.443 420 T N -2.840 111.753 114.554 0.065 0.000 3.148 420 T HA 0.483 4.833 4.350 -0.000 0.000 0.253 420 T C 2.042 176.800 174.700 0.098 0.000 1.134 420 T CA 0.810 62.952 62.100 0.070 0.000 1.051 420 T CB 0.229 69.152 68.868 0.090 0.000 0.959 420 T HN 0.460 nan 8.240 nan 0.000 0.525 421 A N 1.982 124.840 122.820 0.063 0.000 1.898 421 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 421 A C 2.290 179.785 177.584 -0.148 0.000 1.183 421 A CA 1.226 53.205 52.037 -0.097 0.000 0.622 421 A CB -0.655 18.417 19.000 0.121 0.000 0.824 421 A HN 0.597 nan 8.150 nan 0.000 0.444 422 E N 0.673 120.915 120.200 0.070 0.000 2.160 422 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 422 E C 1.844 178.476 176.600 0.052 0.000 0.991 422 E CA 1.793 58.263 56.400 0.115 0.000 0.810 422 E CB -0.098 29.677 29.700 0.126 0.000 0.742 422 E HN 0.771 nan 8.360 nan 0.000 0.466 423 K N -1.208 119.180 120.400 -0.020 0.000 2.186 423 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 423 K C 1.762 178.261 176.600 -0.170 0.000 1.052 423 K CA 0.958 57.179 56.287 -0.111 0.000 0.965 423 K CB -0.585 31.799 32.500 -0.192 0.000 0.746 423 K HN 0.138 nan 8.250 nan 0.000 0.457 424 W N 0.221 121.429 121.300 -0.153 0.000 2.418 424 W HA 0.066 4.726 4.660 0.000 0.000 0.292 424 W C 1.520 178.000 176.519 -0.064 0.000 1.213 424 W CA 0.158 57.403 57.345 -0.167 0.000 1.283 424 W CB -0.105 29.178 29.460 -0.295 0.000 1.119 424 W HN -0.067 nan 8.180 nan 0.000 0.542 425 F N -0.035 120.003 119.950 0.147 0.000 2.146 425 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 425 F C 2.113 177.920 175.800 0.012 0.000 1.096 425 F CA 0.991 59.008 58.000 0.028 0.000 1.275 425 F CB -1.430 37.532 39.000 -0.063 0.000 1.008 425 F HN -0.177 nan 8.300 nan 0.000 0.480 426 L N -0.573 120.761 121.223 0.185 0.000 2.046 426 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 426 L C 2.173 179.081 176.870 0.063 0.000 1.077 426 L CA 1.348 56.245 54.840 0.094 0.000 0.747 426 L CB -0.610 41.483 42.059 0.057 0.000 0.896 426 L HN 0.003 nan 8.230 nan 0.000 0.432 427 D N 0.027 120.448 120.400 0.036 0.000 2.144 427 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 427 D C 2.123 178.453 176.300 0.050 0.000 0.984 427 D CA 1.355 55.353 54.000 -0.003 0.000 0.834 427 D CB 0.116 40.857 40.800 -0.097 0.000 0.955 427 D HN 0.282 nan 8.370 nan 0.000 0.465 428 A N -0.113 122.786 122.820 0.132 0.000 2.119 428 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 428 A C 1.961 179.588 177.584 0.071 0.000 1.153 428 A CA 0.537 52.654 52.037 0.133 0.000 0.692 428 A CB -0.187 18.970 19.000 0.261 0.000 0.799 428 A HN 0.214 nan 8.150 nan 0.000 0.458 429 L N -0.559 120.710 121.223 0.077 0.000 2.202 429 L HA 0.110 4.450 4.340 -0.000 0.000 0.205 429 L C 2.024 178.896 176.870 0.003 0.000 1.083 429 L CA 1.610 56.479 54.840 0.048 0.000 0.790 429 L CB -0.517 41.589 42.059 0.078 0.000 0.942 429 L HN 0.400 nan 8.230 nan 0.000 0.452 430 E N -0.052 120.150 120.200 0.003 0.000 2.110 430 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 430 E C 2.109 178.682 176.600 -0.045 0.000 0.988 430 E CA 1.560 57.950 56.400 -0.017 0.000 0.804 430 E CB 0.053 29.744 29.700 -0.016 0.000 0.745 430 E HN 0.567 nan 8.360 nan 0.000 0.458 431 K N 0.675 121.042 120.400 -0.056 0.000 2.167 431 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 431 K C 2.123 178.639 176.600 -0.141 0.000 1.052 431 K CA 1.149 57.381 56.287 -0.091 0.000 0.956 431 K CB -1.425 31.021 32.500 -0.090 0.000 0.735 431 K HN 0.194 nan 8.250 nan 0.000 0.451 432 I N 1.290 121.767 120.570 -0.155 0.000 2.233 432 I HA 0.129 4.299 4.170 -0.000 0.000 0.243 432 I C 2.656 178.669 176.117 -0.174 0.000 1.093 432 I CA 2.342 63.507 61.300 -0.226 0.000 1.380 432 I CB -1.705 36.132 38.000 -0.273 0.000 1.067 432 I HN 0.689 nan 8.210 nan 0.000 0.413 433 K N 0.320 120.654 120.400 -0.110 0.000 2.174 433 K HA 0.417 4.737 4.320 -0.000 0.000 0.186 433 K C 2.649 179.210 176.600 -0.066 0.000 1.082 433 K CA 1.602 57.845 56.287 -0.072 0.000 1.067 433 K CB -1.574 30.909 32.500 -0.027 0.000 1.449 433 K HN 1.479 nan 8.250 nan 0.000 0.474 434 A N 0.503 123.297 122.820 -0.043 0.000 1.915 434 A HA 0.036 4.355 4.320 -0.000 0.000 0.220 434 A C 2.733 180.289 177.584 -0.047 0.000 1.198 434 A CA 4.002 56.017 52.037 -0.037 0.000 0.647 434 A CB -1.632 17.352 19.000 -0.026 0.000 0.825 434 A HN 1.486 nan 8.150 nan 0.000 0.456 435 I N -1.226 119.309 120.570 -0.059 0.000 2.170 435 I HA 0.240 4.410 4.170 -0.000 0.000 0.208 435 I C 2.473 178.545 176.117 -0.075 0.000 1.047 435 I CA 1.858 63.120 61.300 -0.064 0.000 1.354 435 I CB -1.946 36.010 38.000 -0.073 0.000 1.139 435 I HN 0.526 nan 8.210 nan 0.000 0.397 436 G N 1.440 110.175 108.800 -0.109 0.000 3.194 436 G HA2 0.278 4.238 3.960 -0.000 0.000 0.208 436 G HA3 0.278 4.238 3.960 -0.000 0.000 0.208 436 G C 0.568 175.396 174.900 -0.119 0.000 1.240 436 G CA 0.765 45.788 45.100 -0.129 0.000 1.044 436 G HN 1.434 nan 8.290 nan 0.000 0.495 437 N N -0.793 117.854 118.700 -0.088 0.000 2.412 437 N HA 0.455 5.195 4.740 -0.000 0.000 0.258 437 N C 0.761 176.237 175.510 -0.056 0.000 1.236 437 N CA 0.871 53.877 53.050 -0.074 0.000 0.882 437 N CB -0.198 38.259 38.487 -0.050 0.000 1.066 437 N HN 0.944 nan 8.380 nan 0.000 0.465 438 E N -1.318 118.850 120.200 -0.054 0.000 2.286 438 E HA 0.610 4.960 4.350 -0.000 0.000 0.111 438 E C 0.856 177.445 176.600 -0.019 0.000 0.783 438 E CA 0.498 56.881 56.400 -0.027 0.000 1.384 438 E CB -1.325 28.363 29.700 -0.020 0.000 1.428 438 E HN 2.568 nan 8.360 nan 0.000 0.513 439 V N -0.743 119.150 119.914 -0.035 0.000 6.263 439 V HA -0.013 4.107 4.120 -0.000 0.000 0.332 439 V C 1.566 177.647 176.094 -0.021 0.000 0.485 439 V CA 2.362 64.651 62.300 -0.019 0.000 0.671 439 V CB -2.874 28.959 31.823 0.015 0.000 0.280 439 V HN 1.674 nan 8.190 nan 0.000 1.039 440 T N -0.679 113.821 114.554 -0.090 0.000 3.219 440 T HA 0.471 4.821 4.350 -0.000 0.000 0.264 440 T C 2.287 176.942 174.700 -0.076 0.000 1.178 440 T CA 2.297 64.347 62.100 -0.083 0.000 1.057 440 T CB -0.302 68.458 68.868 -0.179 0.000 0.919 440 T HN 2.440 nan 8.240 nan 0.000 0.545 441 V N 0.582 120.497 119.914 0.002 0.000 2.982 441 V HA 0.250 4.370 4.120 -0.000 0.000 0.265 441 V C 1.195 177.512 176.094 0.372 0.000 1.122 441 V CA 1.580 64.065 62.300 0.308 0.000 1.143 441 V CB -1.786 30.230 31.823 0.321 0.000 0.726 441 V HN 0.755 nan 8.190 nan 0.000 0.507 442 D N -0.392 120.130 120.400 0.204 0.000 2.399 442 D HA 0.543 5.183 4.640 -0.000 0.000 0.241 442 D C 1.174 177.590 176.300 0.193 0.000 1.133 442 D CA 0.984 55.079 54.000 0.159 0.000 0.890 442 D CB -0.000 40.853 40.800 0.089 0.000 1.201 442 D HN 1.964 nan 8.370 nan 0.000 0.432 443 K N -1.138 119.337 120.400 0.125 0.000 2.960 443 K HA -0.054 4.266 4.320 -0.000 0.000 0.259 443 K C -0.058 176.649 176.600 0.177 0.000 1.025 443 K CA 2.066 58.410 56.287 0.094 0.000 0.756 443 K CB -2.471 30.058 32.500 0.049 0.000 1.221 443 K HN 1.678 nan 8.250 nan 0.000 0.483 444 W N -1.555 119.736 121.300 -0.015 0.000 3.137 444 W HA 0.590 5.250 4.660 -0.000 0.000 0.324 444 W C 0.547 177.064 176.519 -0.004 0.000 1.253 444 W CA 0.083 57.421 57.345 -0.012 0.000 1.183 444 W CB 1.120 30.601 29.460 0.035 0.000 1.424 444 W HN 0.317 nan 8.180 nan 0.000 0.566 445 E N 1.693 120.959 120.200 -1.556 0.000 1.669 445 E HA -0.012 4.338 4.350 -0.000 0.000 0.205 445 E C -1.830 173.805 176.600 -1.609 0.000 0.997 445 E CA 0.308 55.744 56.400 -1.605 0.000 1.175 445 E CB -0.217 29.125 29.700 -0.597 0.000 4.216 445 E HN 0.203 nan 8.360 nan 0.000 0.831 446 P HA -0.186 nan 4.420 nan 0.000 0.203 446 P C 1.688 178.757 177.300 -0.384 0.000 1.087 446 P CA 1.670 64.441 63.100 -0.548 0.000 0.952 446 P CB -0.213 31.290 31.700 -0.328 0.000 0.758 447 L N -1.439 119.738 121.223 -0.077 0.000 2.403 447 L HA -0.301 4.039 4.340 -0.000 0.000 0.237 447 L C 2.277 178.996 176.870 -0.253 0.000 1.138 447 L CA 2.078 56.926 54.840 0.014 0.000 0.841 447 L CB -1.693 40.687 42.059 0.536 0.000 0.979 447 L HN -0.012 nan 8.230 nan 0.000 0.435 448 L N -1.084 120.039 121.223 -0.166 0.000 2.012 448 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 448 L C 2.410 179.144 176.870 -0.227 0.000 1.073 448 L CA 1.896 56.629 54.840 -0.179 0.000 0.748 448 L CB -0.959 41.081 42.059 -0.031 0.000 0.891 448 L HN 0.653 nan 8.230 nan 0.000 0.431 449 N N 0.948 119.539 118.700 -0.181 0.000 2.061 449 N HA -0.254 4.486 4.740 -0.000 0.000 0.193 449 N C 1.420 176.884 175.510 -0.077 0.000 1.030 449 N CA 2.058 55.092 53.050 -0.027 0.000 0.856 449 N CB -0.306 38.156 38.487 -0.041 0.000 1.023 449 N HN 0.469 nan 8.380 nan 0.000 0.424 450 N N 0.760 119.247 118.700 -0.355 0.000 2.043 450 N HA -0.151 4.589 4.740 -0.000 0.000 0.193 450 N C 2.111 177.338 175.510 -0.470 0.000 1.037 450 N CA 1.232 53.928 53.050 -0.589 0.000 0.851 450 N CB -0.315 37.498 38.487 -1.124 0.000 1.027 450 N HN 0.252 nan 8.380 nan 0.000 0.422 451 L N 0.947 121.810 121.223 -0.601 0.000 2.081 451 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 451 L C 2.617 179.340 176.870 -0.245 0.000 1.080 451 L CA 1.347 55.877 54.840 -0.516 0.000 0.754 451 L CB -0.810 40.517 42.059 -1.221 0.000 0.893 451 L HN 0.281 nan 8.230 nan 0.000 0.433 452 G N -1.801 106.836 108.800 -0.271 0.000 2.432 452 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 452 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 452 G C 1.395 176.272 174.900 -0.039 0.000 1.135 452 G CA 0.486 45.383 45.100 -0.339 0.000 0.767 452 G HN 0.449 nan 8.290 nan 0.000 0.550 453 H N -0.076 118.990 119.070 -0.007 0.000 2.389 453 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 453 H C 2.799 178.248 175.328 0.200 0.000 1.081 453 H CA 1.265 57.385 56.048 0.120 0.000 1.345 453 H CB 0.112 29.861 29.762 -0.023 0.000 1.393 453 H HN 0.245 nan 8.280 nan 0.000 0.520 454 V N 0.563 120.674 119.914 0.329 0.000 2.237 454 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 454 V C 2.873 179.059 176.094 0.154 0.000 1.046 454 V CA 1.781 64.294 62.300 0.355 0.000 1.007 454 V CB -1.056 30.991 31.823 0.375 0.000 0.638 454 V HN 0.501 nan 8.190 nan 0.000 0.445 455 C N 0.074 119.449 119.300 0.124 0.000 2.425 455 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 455 C C 2.925 177.879 174.990 -0.060 0.000 1.280 455 C CA 1.222 60.266 59.018 0.044 0.000 1.744 455 C CB -1.330 26.465 27.740 0.091 0.000 1.989 455 C HN 0.591 nan 8.230 nan 0.000 0.491 456 R N 1.318 121.809 120.500 -0.015 0.000 2.083 456 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 456 R C 2.146 178.360 176.300 -0.144 0.000 1.137 456 R CA 1.420 57.509 56.100 -0.018 0.000 0.951 456 R CB -0.185 30.136 30.300 0.034 0.000 0.851 456 R HN 0.341 nan 8.270 nan 0.000 0.434 457 K N 0.659 120.933 120.400 -0.209 0.000 2.147 457 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 457 K C 1.771 178.057 176.600 -0.524 0.000 1.049 457 K CA 0.961 56.898 56.287 -0.582 0.000 0.936 457 K CB -0.100 31.802 32.500 -0.997 0.000 0.722 457 K HN 0.345 nan 8.250 nan 0.000 0.446 458 L N 0.760 121.830 121.223 -0.255 0.000 2.660 458 L HA 0.046 4.386 4.340 -0.000 0.000 0.238 458 L C 0.254 176.977 176.870 -0.245 0.000 1.161 458 L CA 0.108 54.866 54.840 -0.137 0.000 0.937 458 L CB -0.345 41.701 42.059 -0.022 0.000 1.122 458 L HN 0.153 nan 8.230 nan 0.000 0.435 459 K N -0.349 119.793 120.400 -0.430 0.000 3.193 459 K HA -0.229 4.091 4.320 -0.000 0.000 0.294 459 K C 0.517 176.596 176.600 -0.869 0.000 1.185 459 K CA 0.921 56.699 56.287 -0.849 0.000 0.866 459 K CB -0.965 31.238 32.500 -0.495 0.000 1.227 459 K HN 0.248 nan 8.250 nan 0.000 0.467 460 K N 0.560 120.670 120.400 -0.484 0.000 3.165 460 K HA 0.021 4.341 4.320 -0.000 0.000 0.270 460 K C 0.447 176.918 176.600 -0.215 0.000 1.111 460 K CA -0.167 55.952 56.287 -0.280 0.000 1.216 460 K CB -0.062 32.365 32.500 -0.122 0.000 1.229 460 K HN 0.190 nan 8.250 nan 0.000 0.435 461 Y N 0.270 120.514 120.300 -0.093 0.000 2.133 461 Y HA -0.379 4.171 4.550 -0.000 0.000 0.279 461 Y C 2.401 178.222 175.900 -0.131 0.000 1.209 461 Y CA 1.504 59.526 58.100 -0.131 0.000 1.152 461 Y CB -0.931 37.438 38.460 -0.151 0.000 0.961 461 Y HN 0.314 nan 8.280 nan 0.000 0.512 462 A N -0.239 122.599 122.820 0.030 0.000 1.902 462 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 462 A C 2.242 179.780 177.584 -0.077 0.000 1.181 462 A CA 1.863 53.886 52.037 -0.024 0.000 0.623 462 A CB -0.707 18.279 19.000 -0.023 0.000 0.818 462 A HN 0.554 nan 8.150 nan 0.000 0.443 463 E N -0.514 119.631 120.200 -0.092 0.000 2.285 463 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 463 E C 2.043 178.532 176.600 -0.186 0.000 0.997 463 E CA 0.599 56.907 56.400 -0.153 0.000 0.845 463 E CB -0.160 29.475 29.700 -0.108 0.000 0.782 463 E HN 0.561 nan 8.360 nan 0.000 0.491 464 A N 1.269 124.039 122.820 -0.083 0.000 1.835 464 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 464 A C 2.110 179.634 177.584 -0.101 0.000 1.199 464 A CA 1.281 53.294 52.037 -0.040 0.000 0.615 464 A CB -0.971 18.033 19.000 0.007 0.000 0.838 464 A HN 0.297 nan 8.150 nan 0.000 0.444 465 L N 0.121 121.286 121.223 -0.095 0.000 2.082 465 L HA -0.369 3.971 4.340 -0.000 0.000 0.223 465 L C 2.286 179.089 176.870 -0.111 0.000 1.086 465 L CA 1.945 56.720 54.840 -0.109 0.000 0.793 465 L CB -1.066 40.892 42.059 -0.169 0.000 0.896 465 L HN 0.463 nan 8.230 nan 0.000 0.441 466 D N -0.884 119.404 120.400 -0.186 0.000 2.116 466 D HA -0.247 4.393 4.640 -0.000 0.000 0.193 466 D C 2.033 178.210 176.300 -0.205 0.000 0.998 466 D CA 1.743 55.605 54.000 -0.231 0.000 0.836 466 D CB -0.586 39.995 40.800 -0.364 0.000 0.951 466 D HN 0.376 nan 8.370 nan 0.000 0.449 467 Y N 0.680 120.887 120.300 -0.156 0.000 2.352 467 Y HA -0.112 4.438 4.550 -0.000 0.000 0.292 467 Y C 2.536 178.304 175.900 -0.220 0.000 1.136 467 Y CA 0.716 58.695 58.100 -0.203 0.000 1.227 467 Y CB -0.466 37.825 38.460 -0.281 0.000 0.991 467 Y HN 0.225 nan 8.280 nan 0.000 0.545 468 H N -0.652 118.447 119.070 0.048 0.000 2.436 468 H HA -0.012 4.544 4.556 -0.000 0.000 0.294 468 H C 2.367 177.657 175.328 -0.064 0.000 1.048 468 H CA 1.152 57.180 56.048 -0.034 0.000 1.353 468 H CB -0.126 29.583 29.762 -0.088 0.000 1.414 468 H HN 0.284 nan 8.280 nan 0.000 0.536 469 R N 1.393 121.924 120.500 0.050 0.000 2.096 469 R HA -0.176 4.164 4.340 -0.000 0.000 0.240 469 R C 1.779 178.086 176.300 0.012 0.000 1.139 469 R CA 1.801 57.909 56.100 0.013 0.000 0.952 469 R CB -0.064 30.236 30.300 -0.001 0.000 0.854 469 R HN 0.361 nan 8.270 nan 0.000 0.436 470 Q N -0.539 119.277 119.800 0.026 0.000 2.230 470 Q HA -0.015 4.325 4.340 -0.000 0.000 0.202 470 Q C 1.969 177.986 176.000 0.028 0.000 0.963 470 Q CA 1.212 57.040 55.803 0.041 0.000 0.866 470 Q CB 0.098 28.882 28.738 0.077 0.000 0.931 470 Q HN 0.502 nan 8.270 nan 0.000 0.452 471 A N 0.184 123.011 122.820 0.011 0.000 2.119 471 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 471 A C 1.844 179.394 177.584 -0.057 0.000 1.153 471 A CA 0.648 52.660 52.037 -0.041 0.000 0.692 471 A CB -0.182 18.804 19.000 -0.024 0.000 0.799 471 A HN 0.285 nan 8.150 nan 0.000 0.458 472 L N -1.177 120.014 121.223 -0.053 0.000 2.162 472 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 472 L C 2.410 179.266 176.870 -0.025 0.000 1.086 472 L CA 0.465 55.257 54.840 -0.080 0.000 0.778 472 L CB -0.196 41.775 42.059 -0.147 0.000 0.928 472 L HN 0.213 nan 8.230 nan 0.000 0.446 473 V N 0.460 120.374 119.914 -0.001 0.000 2.380 473 V HA -0.322 3.798 4.120 -0.000 0.000 0.251 473 V C 2.327 178.437 176.094 0.027 0.000 1.063 473 V CA 1.697 64.010 62.300 0.022 0.000 1.055 473 V CB -0.273 31.570 31.823 0.034 0.000 0.657 473 V HN 0.355 nan 8.190 nan 0.000 0.455 474 L N -1.228 120.008 121.223 0.021 0.000 2.131 474 L HA 0.094 4.434 4.340 -0.000 0.000 0.206 474 L C 0.896 177.768 176.870 0.004 0.000 1.087 474 L CA 1.295 56.153 54.840 0.030 0.000 0.767 474 L CB 0.048 42.119 42.059 0.020 0.000 0.917 474 L HN 0.238 nan 8.230 nan 0.000 0.441 475 I N 0.309 120.865 120.570 -0.023 0.000 2.714 475 I HA 0.168 4.338 4.170 -0.000 0.000 0.276 475 I C -2.151 173.962 176.117 -0.006 0.000 1.196 475 I CA -1.229 60.058 61.300 -0.021 0.000 1.068 475 I CB 1.798 39.766 38.000 -0.053 0.000 1.291 475 I HN -0.190 nan 8.210 nan 0.000 0.530 476 P HA -0.043 nan 4.420 nan 0.000 0.269 476 P C 0.476 177.844 177.300 0.113 0.000 1.461 476 P CA 0.563 63.695 63.100 0.054 0.000 0.809 476 P CB -0.048 31.683 31.700 0.052 0.000 1.503 477 Q N -2.289 117.576 119.800 0.109 0.000 1.983 477 Q HA 0.119 4.459 4.340 -0.000 0.000 0.204 477 Q C -0.495 175.597 176.000 0.153 0.000 0.789 477 Q CA -0.141 55.748 55.803 0.144 0.000 1.007 477 Q CB -0.598 28.182 28.738 0.070 0.000 1.229 477 Q HN -0.018 nan 8.270 nan 0.000 0.431 478 N N 1.155 119.934 118.700 0.132 0.000 2.470 478 N HA 0.348 5.088 4.740 -0.000 0.000 0.268 478 N C 0.390 176.038 175.510 0.231 0.000 1.136 478 N CA 0.752 53.859 53.050 0.096 0.000 0.961 478 N CB 1.674 40.160 38.487 -0.002 0.000 1.067 478 N HN 0.334 nan 8.380 nan 0.000 0.468 479 A N 2.320 125.252 122.820 0.187 0.000 2.030 479 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 479 A C 1.984 179.687 177.584 0.198 0.000 1.164 479 A CA 1.108 53.290 52.037 0.242 0.000 0.697 479 A CB -0.443 18.635 19.000 0.131 0.000 0.827 479 A HN 0.725 nan 8.150 nan 0.000 0.457 480 S N 0.406 116.165 115.700 0.098 0.000 2.402 480 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 480 S C 1.989 176.591 174.600 0.003 0.000 1.021 480 S CA 1.951 60.181 58.200 0.050 0.000 0.974 480 S CB -1.364 61.842 63.200 0.011 0.000 0.800 480 S HN 0.744 nan 8.310 nan 0.000 0.484 481 T N -1.779 112.753 114.554 -0.037 0.000 2.951 481 T HA 0.007 4.357 4.350 -0.000 0.000 0.268 481 T C 1.542 176.135 174.700 -0.179 0.000 1.073 481 T CA 0.692 62.687 62.100 -0.176 0.000 1.134 481 T CB -0.728 68.031 68.868 -0.182 0.000 0.884 481 T HN 0.433 nan 8.240 nan 0.000 0.479 482 Y N 1.594 121.914 120.300 0.033 0.000 2.286 482 Y HA 0.131 4.681 4.550 -0.000 0.000 0.293 482 Y C 3.203 179.176 175.900 0.122 0.000 1.124 482 Y CA 0.852 59.035 58.100 0.139 0.000 1.178 482 Y CB -0.460 38.082 38.460 0.137 0.000 1.010 482 Y HN 0.353 nan 8.280 nan 0.000 0.536 483 S N -0.111 115.754 115.700 0.275 0.000 2.406 483 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 483 S C 2.224 176.944 174.600 0.200 0.000 1.020 483 S CA 0.943 59.352 58.200 0.349 0.000 0.965 483 S CB -0.407 62.992 63.200 0.331 0.000 0.798 483 S HN 0.374 nan 8.310 nan 0.000 0.488 484 A N 1.186 123.963 122.820 -0.071 0.000 1.929 484 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 484 A C 2.089 179.486 177.584 -0.312 0.000 1.176 484 A CA 1.175 53.034 52.037 -0.296 0.000 0.628 484 A CB -0.596 17.944 19.000 -0.767 0.000 0.816 484 A HN 0.628 nan 8.150 nan 0.000 0.444 485 I N -0.596 119.774 120.570 -0.334 0.000 2.406 485 I HA -0.094 4.076 4.170 -0.000 0.000 0.249 485 I C 2.576 178.403 176.117 -0.482 0.000 1.122 485 I CA 0.952 62.002 61.300 -0.416 0.000 1.431 485 I CB -0.358 37.369 38.000 -0.454 0.000 1.087 485 I HN 0.374 nan 8.210 nan 0.000 0.424 486 G N -0.189 108.366 108.800 -0.410 0.000 2.448 486 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 486 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 486 G C 1.581 176.136 174.900 -0.574 0.000 1.135 486 G CA 0.262 44.954 45.100 -0.679 0.000 0.784 486 G HN 0.304 nan 8.290 nan 0.000 0.543 487 Y N 1.252 121.386 120.300 -0.278 0.000 2.263 487 Y HA 0.124 4.674 4.550 -0.000 0.000 0.292 487 Y C 2.434 178.290 175.900 -0.073 0.000 1.130 487 Y CA 0.231 58.416 58.100 0.140 0.000 1.179 487 Y CB -0.182 38.517 38.460 0.399 0.000 0.998 487 Y HN 0.178 nan 8.280 nan 0.000 0.532 488 I N -0.703 119.665 120.570 -0.337 0.000 2.142 488 I HA -0.368 3.802 4.170 -0.000 0.000 0.240 488 I C 2.445 178.232 176.117 -0.549 0.000 1.078 488 I CA 1.485 62.491 61.300 -0.491 0.000 1.343 488 I CB -0.648 37.112 38.000 -0.400 0.000 1.046 488 I HN 0.225 nan 8.210 nan 0.000 0.405 489 H N 0.473 119.296 119.070 -0.411 0.000 2.357 489 H HA -0.181 4.375 4.556 -0.000 0.000 0.296 489 H C 2.617 177.649 175.328 -0.492 0.000 1.108 489 H CA 2.040 57.843 56.048 -0.409 0.000 1.273 489 H CB -0.479 29.058 29.762 -0.374 0.000 1.367 489 H HN 0.417 nan 8.280 nan 0.000 0.498 490 S N 0.512 116.000 115.700 -0.353 0.000 2.406 490 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 490 S C 1.383 175.678 174.600 -0.507 0.000 1.020 490 S CA -0.010 57.873 58.200 -0.529 0.000 0.965 490 S CB -0.429 62.711 63.200 -0.100 0.000 0.798 490 S HN 0.132 nan 8.310 nan 0.000 0.488 494 N N 1.631 120.169 118.700 -0.270 0.000 2.807 494 N HA 0.401 5.141 4.740 -0.000 0.000 0.259 494 N C 0.512 175.900 175.510 -0.202 0.000 1.149 494 N CA -0.423 52.536 53.050 -0.151 0.000 1.042 494 N CB 0.254 38.667 38.487 -0.122 0.000 1.367 494 N HN 0.168 nan 8.380 nan 0.000 0.516 495 F N 0.611 120.564 119.950 0.005 0.000 2.149 495 F HA 0.005 4.532 4.527 -0.000 0.000 0.294 495 F C 2.043 177.848 175.800 0.008 0.000 1.095 495 F CA 0.774 58.793 58.000 0.032 0.000 1.276 495 F CB 0.004 39.041 39.000 0.063 0.000 1.023 495 F HN 0.340 nan 8.300 nan 0.000 0.480 496 E N 0.160 120.471 120.200 0.186 0.000 2.065 496 E HA -0.297 4.053 4.350 -0.000 0.000 0.201 496 E C 1.869 178.484 176.600 0.025 0.000 1.016 496 E CA 1.594 58.046 56.400 0.088 0.000 0.818 496 E CB -0.338 29.399 29.700 0.062 0.000 0.749 496 E HN 0.198 nan 8.360 nan 0.000 0.453 497 N N 0.086 118.756 118.700 -0.050 0.000 2.270 497 N HA -0.075 4.665 4.740 -0.000 0.000 0.181 497 N C 1.392 176.810 175.510 -0.154 0.000 1.016 497 N CA 1.196 54.160 53.050 -0.145 0.000 0.870 497 N CB -0.019 38.273 38.487 -0.325 0.000 0.979 497 N HN 0.167 nan 8.380 nan 0.000 0.431 498 A N 0.150 122.875 122.820 -0.160 0.000 1.832 498 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 498 A C 2.340 179.857 177.584 -0.112 0.000 1.204 498 A CA 1.477 53.413 52.037 -0.168 0.000 0.606 498 A CB -1.014 17.889 19.000 -0.162 0.000 0.849 498 A HN 0.089 nan 8.150 nan 0.000 0.445 499 V N 1.421 121.367 119.914 0.053 0.000 2.527 499 V HA -0.312 3.808 4.120 -0.000 0.000 0.255 499 V C 2.293 178.288 176.094 -0.166 0.000 1.081 499 V CA 2.569 64.872 62.300 0.005 0.000 1.092 499 V CB -1.051 30.767 31.823 -0.007 0.000 0.673 499 V HN 0.791 nan 8.190 nan 0.000 0.470 500 D N -0.743 119.655 120.400 -0.004 0.000 2.144 500 D HA -0.208 4.432 4.640 -0.000 0.000 0.199 500 D C 1.890 178.186 176.300 -0.006 0.000 0.984 500 D CA 1.579 55.607 54.000 0.046 0.000 0.834 500 D CB -0.234 40.583 40.800 0.028 0.000 0.955 500 D HN 0.571 nan 8.370 nan 0.000 0.465 501 Y N -1.353 118.888 120.300 -0.097 0.000 2.475 501 Y HA 0.064 4.613 4.550 -0.000 0.000 0.289 501 Y C 1.534 177.417 175.900 -0.029 0.000 1.121 501 Y CA 0.293 58.356 58.100 -0.061 0.000 1.257 501 Y CB 0.044 38.448 38.460 -0.094 0.000 1.026 501 Y HN -0.045 nan 8.280 nan 0.000 0.555 502 F N -1.228 118.779 119.950 0.095 0.000 2.558 502 F HA -0.102 4.425 4.527 0.000 0.000 0.298 502 F C 2.039 177.807 175.800 -0.054 0.000 1.119 502 F CA 0.661 58.665 58.000 0.007 0.000 1.451 502 F CB -0.470 38.494 39.000 -0.058 0.000 1.091 502 F HN 0.201 nan 8.300 nan 0.000 0.563 503 H N -0.779 118.397 119.070 0.176 0.000 2.329 503 H HA -0.009 4.547 4.556 -0.000 0.000 0.306 503 H C 2.130 177.444 175.328 -0.023 0.000 1.062 503 H CA 1.933 58.014 56.048 0.055 0.000 1.364 503 H CB -1.080 28.686 29.762 0.006 0.000 1.409 503 H HN 0.121 nan 8.280 nan 0.000 0.519 504 T N -1.220 113.349 114.554 0.025 0.000 3.496 504 T HA 0.326 4.676 4.350 -0.000 0.000 0.253 504 T C 1.334 175.865 174.700 -0.280 0.000 1.134 504 T CA 0.498 62.477 62.100 -0.201 0.000 0.993 504 T CB -0.329 68.303 68.868 -0.392 0.000 1.018 504 T HN 0.344 nan 8.240 nan 0.000 0.571 505 A N 0.263 123.061 122.820 -0.038 0.000 2.141 505 A HA 0.537 4.857 4.320 -0.000 0.000 0.201 505 A C 1.819 179.443 177.584 0.066 0.000 1.344 505 A CA -0.244 51.822 52.037 0.049 0.000 0.971 505 A CB 0.045 19.183 19.000 0.230 0.000 1.035 505 A HN 0.486 nan 8.150 nan 0.000 0.480 506 L N -0.388 120.878 121.223 0.072 0.000 2.307 506 L HA 0.122 4.462 4.340 -0.000 0.000 0.211 506 L C 2.575 179.456 176.870 0.018 0.000 1.099 506 L CA 0.866 55.739 54.840 0.055 0.000 0.816 506 L CB -0.356 41.748 42.059 0.074 0.000 0.952 506 L HN 0.410 nan 8.230 nan 0.000 0.455 507 G N 0.446 109.242 108.800 -0.006 0.000 2.450 507 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 507 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 507 G C 1.515 176.392 174.900 -0.039 0.000 1.130 507 G CA 0.811 45.889 45.100 -0.037 0.000 0.760 507 G HN 0.224 nan 8.290 nan 0.000 0.557 508 L N -0.373 120.828 121.223 -0.036 0.000 2.296 508 L HA 0.325 4.665 4.340 -0.000 0.000 0.193 508 L C 2.042 178.917 176.870 0.008 0.000 1.123 508 L CA 0.616 55.447 54.840 -0.015 0.000 0.805 508 L CB -0.181 41.874 42.059 -0.007 0.000 1.004 508 L HN 0.160 nan 8.230 nan 0.000 0.478 509 R N 0.693 121.209 120.500 0.026 0.000 2.215 509 R HA 0.579 4.919 4.340 -0.000 0.000 0.337 509 R C 0.912 177.229 176.300 0.029 0.000 1.010 509 R CA 0.351 56.468 56.100 0.029 0.000 0.871 509 R CB -0.483 29.841 30.300 0.041 0.000 1.134 509 R HN 0.313 nan 8.270 nan 0.000 0.477 510 R N 1.135 121.645 120.500 0.017 0.000 2.075 510 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 510 R C 1.052 177.361 176.300 0.016 0.000 1.126 510 R CA 1.371 57.480 56.100 0.015 0.000 0.963 510 R CB -0.422 29.881 30.300 0.006 0.000 0.858 510 R HN 0.754 nan 8.270 nan 0.000 0.435 511 D N 1.379 121.787 120.400 0.014 0.000 2.671 511 D HA 0.010 4.650 4.640 -0.000 0.000 0.228 511 D C -1.104 175.211 176.300 0.025 0.000 1.102 511 D CA -0.256 53.752 54.000 0.014 0.000 1.044 511 D CB -0.531 40.276 40.800 0.011 0.000 1.113 511 D HN 0.338 nan 8.370 nan 0.000 0.480 512 D N 1.342 121.760 120.400 0.030 0.000 2.505 512 D HA 0.013 4.653 4.640 -0.000 0.000 0.242 512 D C 1.251 177.575 176.300 0.040 0.000 1.136 512 D CA -0.171 53.860 54.000 0.052 0.000 0.954 512 D CB 0.899 41.744 40.800 0.076 0.000 1.002 512 D HN 0.172 nan 8.370 nan 0.000 0.512 513 T N 1.904 116.486 114.554 0.046 0.000 2.721 513 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 513 T C 1.571 176.285 174.700 0.024 0.000 1.038 513 T CA 1.334 63.452 62.100 0.030 0.000 1.145 513 T CB -0.252 68.643 68.868 0.046 0.000 0.858 513 T HN 0.469 nan 8.240 nan 0.000 0.459 514 F N 0.343 120.238 119.950 -0.091 0.000 2.262 514 F HA 0.194 4.721 4.527 -0.000 0.000 0.292 514 F C 2.656 178.303 175.800 -0.255 0.000 1.081 514 F CA 0.981 58.894 58.000 -0.145 0.000 1.355 514 F CB -0.231 38.703 39.000 -0.110 0.000 1.069 514 F HN 0.062 nan 8.300 nan 0.000 0.506 515 S N 0.059 115.776 115.700 0.028 0.000 2.400 515 S HA -0.157 4.313 4.470 -0.000 0.000 0.232 515 S C 2.008 176.339 174.600 -0.449 0.000 1.025 515 S CA 1.390 59.420 58.200 -0.283 0.000 0.993 515 S CB -0.377 62.836 63.200 0.022 0.000 0.808 515 S HN 0.256 nan 8.310 nan 0.000 0.478 516 V N 1.579 121.340 119.914 -0.255 0.000 2.346 516 V HA -0.060 4.060 4.120 -0.000 0.000 0.244 516 V C 1.783 177.700 176.094 -0.295 0.000 1.037 516 V CA 1.445 63.614 62.300 -0.219 0.000 1.029 516 V CB -1.221 30.531 31.823 -0.118 0.000 0.663 516 V HN 0.666 nan 8.190 nan 0.000 0.454 520 G N -0.577 108.092 108.800 -0.219 0.000 2.408 520 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 520 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 520 G C 1.274 176.097 174.900 -0.129 0.000 1.150 520 G CA 1.105 46.090 45.100 -0.192 0.000 0.776 520 G HN 0.486 nan 8.290 nan 0.000 0.542 521 H N 0.055 119.106 119.070 -0.031 0.000 2.357 521 H HA -0.036 4.520 4.556 -0.000 0.000 0.301 521 H C 2.759 178.104 175.328 0.027 0.000 1.082 521 H CA 0.971 57.025 56.048 0.009 0.000 1.342 521 H CB -0.770 29.018 29.762 0.043 0.000 1.389 521 H HN 0.294 nan 8.280 nan 0.000 0.511 522 C N 0.339 119.760 119.300 0.202 0.000 2.410 522 C HA -0.103 4.357 4.460 -0.000 0.000 0.281 522 C C 2.842 177.864 174.990 0.054 0.000 1.318 522 C CA 0.550 59.673 59.018 0.175 0.000 1.776 522 C CB -1.005 26.930 27.740 0.326 0.000 1.942 522 C HN 0.397 nan 8.230 nan 0.000 0.508 523 I N -0.218 120.391 120.570 0.065 0.000 2.731 523 I HA 0.081 4.251 4.170 -0.000 0.000 0.260 523 I C 1.436 177.608 176.117 0.092 0.000 1.138 523 I CA 0.770 62.127 61.300 0.094 0.000 1.461 523 I CB -0.445 37.599 38.000 0.073 0.000 1.128 523 I HN 0.191 nan 8.210 nan 0.000 0.438 527 I N 3.001 123.498 120.570 -0.121 0.000 2.472 527 I HA 0.324 4.494 4.170 -0.000 0.000 0.305 527 I C 1.051 177.076 176.117 -0.154 0.000 1.196 527 I CA 1.631 62.826 61.300 -0.175 0.000 1.613 527 I CB -0.514 37.457 38.000 -0.047 0.000 1.501 527 I HN 0.674 nan 8.210 nan 0.000 0.754 528 G N 2.843 111.516 108.800 -0.213 0.000 3.288 528 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.219 528 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.219 528 G C -0.144 174.663 174.900 -0.154 0.000 0.944 528 G CA -0.587 44.426 45.100 -0.144 0.000 0.854 528 G HN 0.507 nan 8.290 nan 0.000 0.632 529 D N 0.000 120.256 120.400 -0.239 0.000 6.856 529 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 529 D CA 0.000 53.889 54.000 -0.184 0.000 0.868 529 D CB 0.000 40.721 40.800 -0.131 0.000 0.688 529 D HN 0.000 nan 8.370 nan 0.000 0.683