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 2wtj_1_A DATA FIRST_RESID 209 DATA SEQUENCE MSVYPKALRD EYIMSKTLGS XXXXEVKLAF ERKTCKKVAI KIISKXXXXX DATA SEQUENCE XXXXXXXPAL NVETEIEILK KLNHPCIIKI KNFFDAEDYY IVLELMEGGE DATA SEQUENCE LFDKVVGNKR LKEATCKLYF YQMLLAVQYL HENGIIHRDL KPENVLLSSQ DATA SEQUENCE EEDCLIKITD FGHSKILXET SLMRTLCGTP TYLAPEVLVS VGTAGYNRAV DATA SEQUENCE DCWSLGVILF ICLSGYPPFS EHRTQVSLKD QITSGKYNFI PEVWAEVSEK DATA SEQUENCE ALDLVKKLLV VDPKARFTTE EALRHPWLQD EDMKRKFQDL LSEENESTAL DATA SEQUENCE PQVL 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 209 M HA 0.000 nan 4.480 nan 0.000 0.227 209 M C 0.000 176.262 176.300 -0.063 0.000 1.140 209 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 209 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 210 S N -1.002 114.641 115.700 -0.095 0.000 2.643 210 S HA 0.744 5.210 4.470 -0.007 0.000 0.266 210 S C -1.711 172.787 174.600 -0.169 0.000 1.130 210 S CA 0.478 58.616 58.200 -0.103 0.000 0.817 210 S CB 0.816 63.965 63.200 -0.085 0.000 1.107 210 S HN 2.480 nan 8.310 nan 0.000 0.471 211 V N 0.752 120.574 119.914 -0.153 0.000 2.919 211 V HA 0.734 4.850 4.120 -0.007 0.000 0.316 211 V C -0.858 175.116 176.094 -0.200 0.000 1.077 211 V CA -0.804 61.377 62.300 -0.199 0.000 0.977 211 V CB 0.876 32.644 31.823 -0.093 0.000 1.039 211 V HN 0.893 nan 8.190 nan 0.000 0.441 212 Y N 2.093 122.359 120.300 -0.056 0.000 2.480 212 Y HA 0.347 4.893 4.550 -0.007 0.000 0.338 212 Y C -1.754 174.028 175.900 -0.197 0.000 1.220 212 Y CA -1.175 56.836 58.100 -0.149 0.000 1.430 212 Y CB 0.166 38.508 38.460 -0.198 0.000 1.311 212 Y HN 0.503 nan 8.280 nan 0.000 0.575 213 P HA -0.039 nan 4.420 nan 0.000 0.267 213 P C 0.337 177.532 177.300 -0.175 0.000 1.200 213 P CA -0.130 62.873 63.100 -0.162 0.000 0.772 213 P CB 0.772 32.317 31.700 -0.259 0.000 0.855 214 K N 2.466 122.803 120.400 -0.106 0.000 2.057 214 K HA -0.175 4.140 4.320 -0.007 0.000 0.207 214 K C 1.763 178.295 176.600 -0.113 0.000 1.049 214 K CA 1.626 57.863 56.287 -0.084 0.000 0.931 214 K CB -0.528 31.947 32.500 -0.041 0.000 0.714 214 K HN 0.477 nan 8.250 nan 0.000 0.440 215 A N 1.231 123.985 122.820 -0.110 0.000 1.972 215 A HA -0.149 4.167 4.320 -0.007 0.000 0.219 215 A C 1.980 179.360 177.584 -0.340 0.000 1.169 215 A CA 1.225 53.227 52.037 -0.059 0.000 0.635 215 A CB -0.464 18.629 19.000 0.155 0.000 0.810 215 A HN 0.392 nan 8.150 nan 0.000 0.446 216 L N -0.183 120.587 121.223 -0.754 0.000 2.023 216 L HA -0.050 4.285 4.340 -0.007 0.000 0.205 216 L C 2.352 178.997 176.870 -0.375 0.000 1.073 216 L CA 1.895 56.123 54.840 -1.019 0.000 0.745 216 L CB -0.717 40.662 42.059 -1.132 0.000 0.900 216 L HN 0.334 nan 8.230 nan 0.000 0.435 217 R N -0.268 120.075 120.500 -0.262 0.000 2.117 217 R HA -0.230 4.105 4.340 -0.007 0.000 0.243 217 R C 2.002 178.249 176.300 -0.088 0.000 1.143 217 R CA 1.691 57.718 56.100 -0.121 0.000 0.968 217 R CB -0.695 29.567 30.300 -0.063 0.000 0.863 217 R HN 0.516 nan 8.270 nan 0.000 0.444 218 D N 0.135 120.478 120.400 -0.094 0.000 2.182 218 D HA -0.170 4.465 4.640 -0.007 0.000 0.201 218 D C 1.427 177.672 176.300 -0.092 0.000 0.986 218 D CA 1.224 55.186 54.000 -0.064 0.000 0.847 218 D CB 0.253 41.035 40.800 -0.031 0.000 0.942 218 D HN 0.290 nan 8.370 nan 0.000 0.467 219 E N -2.272 117.845 120.200 -0.138 0.000 2.434 219 E HA 0.086 4.432 4.350 -0.007 0.000 0.207 219 E C -0.505 175.721 176.600 -0.624 0.000 0.929 219 E CA -0.044 56.138 56.400 -0.363 0.000 1.001 219 E CB 0.878 30.333 29.700 -0.409 0.000 1.016 219 E HN 0.271 nan 8.360 nan 0.000 0.502 220 Y N -0.201 120.061 120.300 -0.063 0.000 2.512 220 Y HA 0.441 4.986 4.550 -0.007 0.000 0.348 220 Y C -0.316 175.547 175.900 -0.061 0.000 0.990 220 Y CA -0.902 57.168 58.100 -0.051 0.000 1.033 220 Y CB 1.477 39.877 38.460 -0.101 0.000 1.259 220 Y HN -0.184 nan 8.280 nan 0.000 0.461 221 I N 4.393 125.067 120.570 0.174 0.000 2.312 221 I HA 0.255 4.421 4.170 -0.007 0.000 0.290 221 I C -0.486 175.718 176.117 0.145 0.000 1.008 221 I CA -0.518 60.862 61.300 0.133 0.000 1.226 221 I CB 0.640 38.730 38.000 0.149 0.000 1.371 221 I HN 0.414 nan 8.210 nan 0.000 0.468 222 M N 4.327 123.927 119.600 0.000 0.000 2.241 222 M HA 0.324 4.800 4.480 -0.007 0.000 0.335 222 M C 0.278 176.624 176.300 0.077 0.000 1.122 222 M CA 0.478 55.724 55.300 -0.090 0.000 1.164 222 M CB 1.179 33.518 32.600 -0.434 0.000 1.459 222 M HN 0.631 nan 8.290 nan 0.000 0.461 223 S N 0.407 116.145 115.700 0.063 0.000 3.605 223 S HA 0.494 4.960 4.470 -0.007 0.000 0.301 223 S C -1.089 173.563 174.600 0.086 0.000 1.083 223 S CA -0.746 57.528 58.200 0.122 0.000 1.109 223 S CB 1.061 64.367 63.200 0.176 0.000 1.364 223 S HN 0.659 nan 8.310 nan 0.000 0.758 224 K N 1.098 121.544 120.400 0.076 0.000 2.319 224 K HA 0.270 4.586 4.320 -0.007 0.000 0.265 224 K C -0.577 176.050 176.600 0.044 0.000 1.000 224 K CA -0.041 56.284 56.287 0.063 0.000 0.943 224 K CB -0.257 32.278 32.500 0.058 0.000 0.950 224 K HN 0.388 nan 8.250 nan 0.000 0.485 225 T N 2.849 117.433 114.554 0.050 0.000 2.916 225 T HA 0.115 4.460 4.350 -0.007 0.000 0.303 225 T C 1.152 175.867 174.700 0.026 0.000 1.025 225 T CA -0.314 61.810 62.100 0.040 0.000 1.142 225 T CB 0.403 69.297 68.868 0.043 0.000 0.947 225 T HN 0.550 nan 8.240 nan 0.000 0.544 226 L N 1.470 122.703 121.223 0.016 0.000 2.537 226 L HA 0.441 4.777 4.340 -0.007 0.000 0.224 226 L C 1.255 178.132 176.870 0.012 0.000 1.065 226 L CA -0.105 54.742 54.840 0.012 0.000 0.860 226 L CB 0.253 42.312 42.059 0.000 0.000 1.086 226 L HN 0.787 nan 8.230 nan 0.000 0.482 227 G N -0.665 108.140 108.800 0.009 0.000 2.632 227 G HA2 0.520 4.475 3.960 -0.007 0.000 0.292 227 G HA3 0.520 4.475 3.960 -0.007 0.000 0.292 227 G C -1.374 173.524 174.900 -0.003 0.000 1.465 227 G CA 0.226 45.325 45.100 -0.001 0.000 0.824 227 G HN -0.003 nan 8.290 nan 0.000 0.509 234 V N 3.585 123.506 119.914 0.011 0.000 2.448 234 V HA 0.516 4.632 4.120 -0.007 0.000 0.295 234 V C -0.368 175.733 176.094 0.012 0.000 1.025 234 V CA -0.691 61.615 62.300 0.010 0.000 0.859 234 V CB 1.638 33.464 31.823 0.004 0.000 0.988 234 V HN 0.515 nan 8.190 nan 0.000 0.431 235 K N 3.761 124.165 120.400 0.007 0.000 2.259 235 K HA 0.557 4.872 4.320 -0.007 0.000 0.249 235 K C -0.964 175.604 176.600 -0.054 0.000 0.942 235 K CA -0.889 55.396 56.287 -0.003 0.000 0.816 235 K CB 2.439 34.954 32.500 0.025 0.000 1.155 235 K HN 0.439 nan 8.250 nan 0.000 0.428 236 L N 2.366 123.548 121.223 -0.069 0.000 2.416 236 L HA 0.441 4.776 4.340 -0.007 0.000 0.272 236 L C -0.636 176.116 176.870 -0.197 0.000 1.161 236 L CA 0.616 55.365 54.840 -0.151 0.000 0.845 236 L CB 0.697 42.666 42.059 -0.150 0.000 1.119 236 L HN 0.883 nan 8.230 nan 0.000 0.464 237 A N 4.640 127.282 122.820 -0.297 0.000 2.566 237 A HA 0.760 5.076 4.320 -0.007 0.000 0.292 237 A C -1.661 175.708 177.584 -0.358 0.000 1.112 237 A CA -0.537 51.363 52.037 -0.228 0.000 0.707 237 A CB 1.291 20.203 19.000 -0.147 0.000 1.302 237 A HN 0.560 nan 8.150 nan 0.000 0.409 238 F N 0.668 120.678 119.950 0.099 0.000 2.449 238 F HA 0.431 4.953 4.527 -0.007 0.000 0.342 238 F C 0.513 176.413 175.800 0.166 0.000 1.127 238 F CA -0.260 57.804 58.000 0.108 0.000 0.975 238 F CB 1.997 41.028 39.000 0.051 0.000 1.146 238 F HN 0.708 nan 8.300 nan 0.000 0.444 239 E N 3.935 124.322 120.200 0.311 0.000 2.299 239 E HA 0.129 4.474 4.350 -0.007 0.000 0.272 239 E C 0.889 177.495 176.600 0.011 0.000 1.043 239 E CA -0.170 56.287 56.400 0.095 0.000 0.895 239 E CB 0.691 30.457 29.700 0.110 0.000 1.011 239 E HN 0.664 nan 8.360 nan 0.000 0.432 240 R N 3.658 124.094 120.500 -0.107 0.000 2.073 240 R HA -0.179 4.157 4.340 -0.007 0.000 0.234 240 R C 2.188 178.457 176.300 -0.051 0.000 1.134 240 R CA 1.699 57.761 56.100 -0.063 0.000 0.952 240 R CB -0.190 30.051 30.300 -0.099 0.000 0.850 240 R HN 0.507 nan 8.270 nan 0.000 0.433 241 K N 0.519 120.871 120.400 -0.080 0.000 2.113 241 K HA -0.158 4.157 4.320 -0.007 0.000 0.208 241 K C 1.648 178.238 176.600 -0.017 0.000 1.047 241 K CA 2.023 58.281 56.287 -0.049 0.000 0.928 241 K CB 0.049 32.514 32.500 -0.058 0.000 0.716 241 K HN 0.345 nan 8.250 nan 0.000 0.446 242 T N -3.923 110.632 114.554 0.002 0.000 2.985 242 T HA 0.087 4.433 4.350 -0.007 0.000 0.254 242 T C 0.989 175.717 174.700 0.046 0.000 1.021 242 T CA 0.274 62.389 62.100 0.025 0.000 0.957 242 T CB -0.375 68.516 68.868 0.038 0.000 1.047 242 T HN 0.343 nan 8.240 nan 0.000 0.511 243 C N 1.978 121.315 119.300 0.062 0.000 4.331 243 C HA -0.102 4.354 4.460 -0.007 0.000 0.293 243 C C 0.347 175.442 174.990 0.176 0.000 1.436 243 C CA 0.324 59.401 59.018 0.099 0.000 1.993 243 C CB -2.267 25.497 27.740 0.040 0.000 1.266 243 C HN 0.532 nan 8.230 nan 0.000 0.795 244 K N 0.701 121.200 120.400 0.166 0.000 2.118 244 K HA 0.506 4.822 4.320 -0.007 0.000 0.254 244 K C 0.175 176.866 176.600 0.150 0.000 0.961 244 K CA -0.313 56.067 56.287 0.155 0.000 0.876 244 K CB 0.917 33.472 32.500 0.092 0.000 1.077 244 K HN 0.428 nan 8.250 nan 0.000 0.440 245 K N 0.911 121.344 120.400 0.055 0.000 2.270 245 K HA 0.283 4.599 4.320 -0.007 0.000 0.276 245 K C 0.238 176.789 176.600 -0.082 0.000 1.023 245 K CA -0.485 55.712 56.287 -0.150 0.000 0.955 245 K CB 0.875 33.249 32.500 -0.209 0.000 0.975 245 K HN 0.440 nan 8.250 nan 0.000 0.471 246 V N -1.986 117.852 119.914 -0.127 0.000 3.167 246 V HA 0.868 4.983 4.120 -0.007 0.000 0.310 246 V C -1.193 174.830 176.094 -0.118 0.000 1.207 246 V CA -1.213 61.045 62.300 -0.069 0.000 1.059 246 V CB 1.807 33.624 31.823 -0.010 0.000 1.079 246 V HN 0.785 nan 8.190 nan 0.000 0.446 247 A N 1.770 124.542 122.820 -0.081 0.000 2.342 247 A HA 0.917 5.232 4.320 -0.007 0.000 0.323 247 A C -0.698 176.844 177.584 -0.070 0.000 1.125 247 A CA -0.725 51.267 52.037 -0.075 0.000 0.785 247 A CB 0.920 19.896 19.000 -0.039 0.000 1.221 247 A HN 0.912 nan 8.150 nan 0.000 0.463 248 I N 2.087 122.616 120.570 -0.068 0.000 2.410 248 I HA 0.297 4.463 4.170 -0.007 0.000 0.286 248 I C 0.026 176.156 176.117 0.022 0.000 1.009 248 I CA -0.474 60.806 61.300 -0.034 0.000 1.111 248 I CB 1.812 39.764 38.000 -0.079 0.000 1.262 248 I HN 0.688 nan 8.210 nan 0.000 0.443 249 K N 7.562 127.988 120.400 0.043 0.000 2.276 249 K HA 0.531 4.847 4.320 -0.007 0.000 0.285 249 K C -0.872 175.733 176.600 0.008 0.000 1.062 249 K CA -0.392 55.914 56.287 0.032 0.000 0.918 249 K CB 0.808 33.333 32.500 0.041 0.000 1.055 249 K HN 0.555 nan 8.250 nan 0.000 0.477 250 I N 6.678 127.219 120.570 -0.048 0.000 2.312 250 I HA 0.271 4.437 4.170 -0.007 0.000 0.290 250 I C -0.266 175.776 176.117 -0.125 0.000 1.008 250 I CA -0.652 60.525 61.300 -0.206 0.000 1.226 250 I CB 1.169 39.041 38.000 -0.214 0.000 1.371 250 I HN 0.451 nan 8.210 nan 0.000 0.468 251 I N 5.843 126.356 120.570 -0.095 0.000 2.330 251 I HA 0.194 4.360 4.170 -0.007 0.000 0.289 251 I C 0.453 176.590 176.117 0.034 0.000 1.001 251 I CA -0.456 60.856 61.300 0.021 0.000 1.193 251 I CB 1.488 39.554 38.000 0.111 0.000 1.345 251 I HN 0.591 nan 8.210 nan 0.000 0.461 252 S N 5.762 121.465 115.700 0.005 0.000 2.549 252 S HA 0.296 4.761 4.470 -0.007 0.000 0.283 252 S C 0.043 174.673 174.600 0.050 0.000 1.320 252 S CA -0.737 57.459 58.200 -0.007 0.000 1.058 252 S CB 0.966 64.160 63.200 -0.011 0.000 0.882 252 S HN 0.495 nan 8.310 nan 0.000 0.498 267 A N 0.689 123.556 122.820 0.079 0.000 1.917 267 A HA 0.013 4.328 4.320 -0.007 0.000 0.219 267 A C 2.491 180.023 177.584 -0.087 0.000 1.182 267 A CA 3.235 55.282 52.037 0.017 0.000 0.633 267 A CB -1.374 17.707 19.000 0.135 0.000 0.819 267 A HN 0.333 nan 8.150 nan 0.000 0.448 268 L N -0.563 120.631 121.223 -0.049 0.000 1.976 268 L HA -0.210 4.126 4.340 -0.007 0.000 0.209 268 L C 2.283 179.091 176.870 -0.103 0.000 1.071 268 L CA 2.979 57.783 54.840 -0.061 0.000 0.746 268 L CB -2.096 39.944 42.059 -0.031 0.000 0.890 268 L HN 0.545 nan 8.230 nan 0.000 0.432 269 N N -0.045 118.587 118.700 -0.113 0.000 2.205 269 N HA -0.116 4.620 4.740 -0.007 0.000 0.186 269 N C 1.770 177.163 175.510 -0.195 0.000 1.015 269 N CA 1.534 54.495 53.050 -0.149 0.000 0.862 269 N CB -0.508 37.876 38.487 -0.172 0.000 0.986 269 N HN 0.472 nan 8.380 nan 0.000 0.429 270 V N 1.197 120.953 119.914 -0.263 0.000 2.379 270 V HA -0.148 3.967 4.120 -0.007 0.000 0.245 270 V C 2.663 178.546 176.094 -0.352 0.000 1.044 270 V CA 2.230 64.312 62.300 -0.363 0.000 1.036 270 V CB -1.124 30.278 31.823 -0.702 0.000 0.664 270 V HN 0.467 nan 8.190 nan 0.000 0.453 271 E N 0.746 120.768 120.200 -0.296 0.000 2.085 271 E HA -0.332 4.014 4.350 -0.007 0.000 0.194 271 E C 2.281 178.756 176.600 -0.208 0.000 0.994 271 E CA 2.350 58.603 56.400 -0.246 0.000 0.801 271 E CB -1.250 nan 29.700 nan 0.000 0.743 271 E HN 0.845 nan 8.360 nan 0.000 0.453 272 T N -1.980 112.476 114.554 -0.163 0.000 2.851 272 T HA -0.076 4.269 4.350 -0.007 0.000 0.262 272 T C 2.026 176.645 174.700 -0.135 0.000 1.043 272 T CA 1.447 63.471 62.100 -0.126 0.000 1.140 272 T CB -0.091 68.726 68.868 -0.086 0.000 0.872 272 T HN 0.539 nan 8.240 nan 0.000 0.446 273 E N 0.451 120.568 120.200 -0.139 0.000 2.065 273 E HA -0.175 4.171 4.350 -0.007 0.000 0.201 273 E C 2.060 178.558 176.600 -0.170 0.000 1.016 273 E CA 1.568 57.903 56.400 -0.109 0.000 0.818 273 E CB -0.290 29.351 29.700 -0.098 0.000 0.749 273 E HN 0.477 nan 8.360 nan 0.000 0.453 274 I N 1.383 121.805 120.570 -0.245 0.000 2.163 274 I HA -0.251 3.914 4.170 -0.007 0.000 0.243 274 I C 2.772 178.749 176.117 -0.232 0.000 1.085 274 I CA 2.215 63.338 61.300 -0.295 0.000 1.347 274 I CB -0.957 36.726 38.000 -0.528 0.000 1.044 274 I HN 0.326 nan 8.210 nan 0.000 0.408 275 E N 0.271 120.346 120.200 -0.209 0.000 2.150 275 E HA -0.159 4.187 4.350 -0.007 0.000 0.193 275 E C 2.111 178.623 176.600 -0.146 0.000 0.985 275 E CA 1.603 57.908 56.400 -0.158 0.000 0.814 275 E CB -0.947 28.674 29.700 -0.132 0.000 0.752 275 E HN 0.553 nan 8.360 nan 0.000 0.466 276 I N -0.181 120.288 120.570 -0.168 0.000 2.193 276 I HA -0.159 4.007 4.170 -0.007 0.000 0.240 276 I C 2.744 178.706 176.117 -0.258 0.000 1.084 276 I CA 0.998 62.176 61.300 -0.203 0.000 1.365 276 I CB -0.145 37.714 38.000 -0.235 0.000 1.064 276 I HN 0.232 nan 8.210 nan 0.000 0.410 277 L N 0.555 121.604 121.223 -0.289 0.000 2.083 277 L HA -0.230 4.106 4.340 -0.007 0.000 0.209 277 L C 2.538 179.316 176.870 -0.154 0.000 1.083 277 L CA 1.496 56.178 54.840 -0.264 0.000 0.752 277 L CB -0.524 41.413 42.059 -0.205 0.000 0.899 277 L HN 0.194 nan 8.230 nan 0.000 0.433 278 K N 0.312 120.633 120.400 -0.132 0.000 2.097 278 K HA -0.191 4.125 4.320 -0.007 0.000 0.206 278 K C 2.409 178.969 176.600 -0.066 0.000 1.049 278 K CA 1.797 58.030 56.287 -0.089 0.000 0.933 278 K CB -0.209 32.236 32.500 -0.092 0.000 0.717 278 K HN 0.306 nan 8.250 nan 0.000 0.442 279 K N 1.067 121.423 120.400 -0.074 0.000 2.361 279 K HA 0.125 4.441 4.320 -0.007 0.000 0.196 279 K C 0.914 177.512 176.600 -0.002 0.000 1.039 279 K CA 0.510 56.772 56.287 -0.042 0.000 1.001 279 K CB -0.363 32.105 32.500 -0.053 0.000 0.795 279 K HN 0.045 nan 8.250 nan 0.000 0.495 280 L N 1.413 122.631 121.223 -0.008 0.000 2.350 280 L HA 0.362 4.697 4.340 -0.007 0.000 0.275 280 L C -0.373 176.551 176.870 0.089 0.000 1.099 280 L CA -0.829 54.076 54.840 0.108 0.000 0.808 280 L CB 1.382 43.484 42.059 0.071 0.000 1.149 280 L HN 0.312 nan 8.230 nan 0.000 0.442 281 N N 2.108 120.897 118.700 0.148 0.000 2.640 281 N HA 0.266 5.002 4.740 -0.007 0.000 0.262 281 N C -1.462 173.937 175.510 -0.186 0.000 1.174 281 N CA -0.319 52.729 53.050 -0.004 0.000 0.791 281 N CB 0.491 38.991 38.487 0.022 0.000 1.279 281 N HN 0.550 nan 8.380 nan 0.000 0.535 282 H N 2.588 121.441 119.070 -0.362 0.000 3.038 282 H HA 0.347 4.899 4.556 -0.007 0.000 0.362 282 H C -2.274 172.916 175.328 -0.230 0.000 1.167 282 H CA -1.324 54.430 56.048 -0.490 0.000 1.197 282 H CB 2.565 31.742 29.762 -0.974 0.000 1.840 282 H HN 0.210 nan 8.280 nan 0.000 0.540 283 P HA -0.011 nan 4.420 nan 0.000 0.222 283 P C 0.716 178.047 177.300 0.051 0.000 1.147 283 P CA 0.917 63.932 63.100 -0.142 0.000 0.790 283 P CB 0.213 31.804 31.700 -0.181 0.000 0.780 284 C N -0.791 118.664 119.300 0.257 0.000 2.688 284 C HA 0.385 4.840 4.460 -0.007 0.000 0.297 284 C C 0.774 175.844 174.990 0.132 0.000 1.308 284 C CA -0.380 58.750 59.018 0.186 0.000 1.726 284 C CB -1.601 26.228 27.740 0.148 0.000 1.982 284 C HN 0.103 nan 8.230 nan 0.000 0.604 285 I N 0.685 121.336 120.570 0.135 0.000 2.466 285 I HA 0.321 4.487 4.170 -0.007 0.000 0.289 285 I C -0.140 176.034 176.117 0.095 0.000 1.026 285 I CA -0.660 60.721 61.300 0.135 0.000 1.078 285 I CB 1.395 39.467 38.000 0.120 0.000 1.249 285 I HN -0.066 nan 8.210 nan 0.000 0.429 286 I N 6.871 127.520 120.570 0.132 0.000 2.815 286 I HA -0.040 4.126 4.170 -0.007 0.000 0.291 286 I C 0.067 176.207 176.117 0.038 0.000 1.209 286 I CA 0.750 62.103 61.300 0.088 0.000 1.431 286 I CB 0.102 38.176 38.000 0.124 0.000 1.351 286 I HN 0.477 nan 8.210 nan 0.000 0.585 287 K N 7.098 127.510 120.400 0.020 0.000 2.156 287 K HA 0.484 4.800 4.320 -0.007 0.000 0.254 287 K C -0.593 176.011 176.600 0.006 0.000 0.950 287 K CA -0.877 55.409 56.287 -0.002 0.000 0.849 287 K CB 1.865 34.363 32.500 -0.004 0.000 1.100 287 K HN 0.554 nan 8.250 nan 0.000 0.434 288 I N 2.022 122.587 120.570 -0.009 0.000 2.396 288 I HA 0.055 4.221 4.170 -0.007 0.000 0.292 288 I C 0.391 176.520 176.117 0.021 0.000 0.999 288 I CA 0.064 61.367 61.300 0.006 0.000 1.310 288 I CB 0.699 38.689 38.000 -0.016 0.000 1.404 288 I HN 0.629 nan 8.210 nan 0.000 0.496 289 K N 4.269 124.696 120.400 0.045 0.000 2.350 289 K HA 0.254 4.570 4.320 -0.007 0.000 0.196 289 K C 0.011 176.661 176.600 0.083 0.000 1.084 289 K CA -0.035 56.292 56.287 0.067 0.000 0.967 289 K CB 0.348 32.903 32.500 0.092 0.000 0.950 289 K HN 0.544 nan 8.250 nan 0.000 0.512 290 N N -0.741 118.007 118.700 0.080 0.000 3.127 290 N HA 0.241 4.977 4.740 -0.007 0.000 0.239 290 N C -2.096 173.456 175.510 0.070 0.000 1.407 290 N CA -0.598 52.477 53.050 0.042 0.000 0.891 290 N CB 1.493 40.050 38.487 0.117 0.000 1.447 290 N HN -0.074 nan 8.380 nan 0.000 0.507 291 F N 1.450 121.214 119.950 -0.309 0.000 2.588 291 F HA 0.671 5.194 4.527 -0.007 0.000 0.314 291 F C -1.801 173.746 175.800 -0.421 0.000 1.134 291 F CA -0.613 57.271 58.000 -0.193 0.000 0.961 291 F CB 1.001 39.948 39.000 -0.088 0.000 1.239 291 F HN 0.326 nan 8.300 nan 0.000 0.448 292 F N 4.221 123.791 119.950 -0.634 0.000 2.499 292 F HA 0.283 4.806 4.527 -0.007 0.000 0.333 292 F C -0.675 174.719 175.800 -0.678 0.000 1.138 292 F CA -0.858 56.837 58.000 -0.508 0.000 0.945 292 F CB 1.487 40.370 39.000 -0.194 0.000 1.181 292 F HN 0.334 nan 8.300 nan 0.000 0.435 293 D N 3.158 123.301 120.400 -0.428 0.000 2.443 293 D HA 0.669 5.304 4.640 -0.007 0.000 0.221 293 D C -0.520 175.745 176.300 -0.059 0.000 1.097 293 D CA 0.117 54.011 54.000 -0.177 0.000 0.865 293 D CB 0.896 41.745 40.800 0.082 0.000 1.034 293 D HN 0.626 nan 8.370 nan 0.000 0.511 294 A N 3.431 126.212 122.820 -0.066 0.000 4.069 294 A HA 0.383 4.699 4.320 -0.007 0.000 0.188 294 A C 1.177 178.714 177.584 -0.079 0.000 0.718 294 A CA -0.328 51.698 52.037 -0.019 0.000 0.753 294 A CB 0.199 19.235 19.000 0.060 0.000 1.566 294 A HN 0.388 nan 8.150 nan 0.000 0.836 295 E N 0.070 120.262 120.200 -0.014 0.000 2.130 295 E HA -0.156 4.189 4.350 -0.007 0.000 0.196 295 E C -0.481 176.057 176.600 -0.102 0.000 0.998 295 E CA 1.740 58.116 56.400 -0.040 0.000 0.806 295 E CB -0.093 29.610 29.700 0.005 0.000 0.738 295 E HN 0.540 nan 8.360 nan 0.000 0.459 296 D N -2.488 117.870 120.400 -0.070 0.000 2.533 296 D HA 0.262 4.898 4.640 -0.007 0.000 0.247 296 D C -1.062 175.067 176.300 -0.285 0.000 1.056 296 D CA -0.596 53.270 54.000 -0.224 0.000 1.054 296 D CB 0.659 41.313 40.800 -0.243 0.000 1.400 296 D HN -0.088 nan 8.370 nan 0.000 0.533 297 Y N 0.031 120.248 120.300 -0.139 0.000 2.308 297 Y HA 0.421 4.967 4.550 -0.007 0.000 0.329 297 Y C -0.475 175.267 175.900 -0.262 0.000 1.111 297 Y CA -0.312 57.749 58.100 -0.066 0.000 1.179 297 Y CB 0.790 39.313 38.460 0.105 0.000 1.201 297 Y HN 0.168 nan 8.280 nan 0.000 0.483 298 Y N 3.405 123.789 120.300 0.141 0.000 2.331 298 Y HA 0.503 5.048 4.550 -0.007 0.000 0.334 298 Y C -0.469 175.558 175.900 0.211 0.000 0.960 298 Y CA -1.030 57.155 58.100 0.142 0.000 1.130 298 Y CB 1.093 39.615 38.460 0.105 0.000 1.164 298 Y HN 0.366 nan 8.280 nan 0.000 0.458 299 I N 4.519 125.270 120.570 0.303 0.000 2.355 299 I HA 0.347 4.513 4.170 -0.007 0.000 0.288 299 I C -0.771 175.436 176.117 0.150 0.000 0.999 299 I CA -1.019 60.446 61.300 0.276 0.000 1.163 299 I CB 1.283 39.408 38.000 0.209 0.000 1.316 299 I HN 0.242 nan 8.210 nan 0.000 0.454 300 V N 7.755 127.739 119.914 0.118 0.000 2.406 300 V HA 0.396 4.512 4.120 -0.007 0.000 0.272 300 V C 0.223 176.332 176.094 0.026 0.000 1.043 300 V CA -0.193 62.110 62.300 0.005 0.000 0.915 300 V CB 1.012 32.793 31.823 -0.071 0.000 0.988 300 V HN 0.501 nan 8.190 nan 0.000 0.466 301 L N 3.199 124.427 121.223 0.008 0.000 2.279 301 L HA 0.579 4.915 4.340 -0.007 0.000 0.262 301 L C 0.286 177.163 176.870 0.012 0.000 1.019 301 L CA -1.040 53.812 54.840 0.021 0.000 0.823 301 L CB 1.636 43.714 42.059 0.031 0.000 1.358 301 L HN 0.497 nan 8.230 nan 0.000 0.432 302 E N 1.185 121.396 120.200 0.019 0.000 2.502 302 E HA 0.025 4.371 4.350 -0.007 0.000 0.261 302 E C -0.781 175.820 176.600 0.002 0.000 0.974 302 E CA -0.119 56.289 56.400 0.013 0.000 0.936 302 E CB 0.669 30.379 29.700 0.016 0.000 0.926 302 E HN 0.181 nan 8.360 nan 0.000 0.459 303 L N 3.989 125.206 121.223 -0.010 0.000 2.319 303 L HA 0.148 4.483 4.340 -0.007 0.000 0.280 303 L C -0.660 176.204 176.870 -0.009 0.000 1.099 303 L CA 0.170 54.997 54.840 -0.022 0.000 0.828 303 L CB 0.658 42.690 42.059 -0.046 0.000 1.150 303 L HN 0.480 nan 8.230 nan 0.000 0.442 304 M N 5.002 124.598 119.600 -0.006 0.000 2.080 304 M HA 0.243 4.718 4.480 -0.007 0.000 0.350 304 M C 0.945 177.243 176.300 -0.003 0.000 1.143 304 M CA 0.037 55.336 55.300 -0.002 0.000 1.064 304 M CB 0.966 33.566 32.600 -0.001 0.000 1.429 304 M HN 0.661 nan 8.290 nan 0.000 0.418 305 E N 1.771 121.971 120.200 0.000 0.000 2.204 305 E HA -0.107 4.239 4.350 -0.007 0.000 0.195 305 E C 1.670 178.276 176.600 0.011 0.000 0.990 305 E CA 1.214 57.617 56.400 0.005 0.000 0.821 305 E CB 0.182 29.888 29.700 0.010 0.000 0.750 305 E HN 0.952 nan 8.360 nan 0.000 0.477 306 G N 1.083 109.888 108.800 0.008 0.000 2.598 306 G HA2 0.113 4.069 3.960 -0.007 0.000 0.215 306 G HA3 0.113 4.069 3.960 -0.007 0.000 0.215 306 G C 0.884 175.793 174.900 0.015 0.000 1.131 306 G CA 0.406 45.513 45.100 0.012 0.000 0.785 306 G HN 0.485 nan 8.290 nan 0.000 0.539 307 G N -0.088 108.719 108.800 0.012 0.000 2.645 307 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.239 307 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.239 307 G C -0.322 174.593 174.900 0.025 0.000 1.331 307 G CA -0.155 44.959 45.100 0.023 0.000 0.890 307 G HN 0.526 nan 8.290 nan 0.000 0.572 308 E N -0.190 120.042 120.200 0.054 0.000 2.331 308 E HA 0.404 4.750 4.350 -0.007 0.000 0.272 308 E C 1.382 178.042 176.600 0.100 0.000 1.036 308 E CA -0.507 55.939 56.400 0.076 0.000 0.864 308 E CB 1.590 31.355 29.700 0.109 0.000 1.035 308 E HN 0.540 nan 8.360 nan 0.000 0.408 309 L N 3.722 124.994 121.223 0.081 0.000 2.127 309 L HA -0.180 4.155 4.340 -0.007 0.000 0.211 309 L C 1.718 178.670 176.870 0.136 0.000 1.089 309 L CA 1.600 56.493 54.840 0.088 0.000 0.757 309 L CB -0.565 41.538 42.059 0.072 0.000 0.899 309 L HN 0.722 nan 8.230 nan 0.000 0.434 310 F N 0.852 120.818 119.950 0.028 0.000 2.085 310 F HA -0.344 4.179 4.527 -0.007 0.000 0.299 310 F C 2.074 177.893 175.800 0.032 0.000 1.096 310 F CA 2.326 60.344 58.000 0.031 0.000 1.227 310 F CB -0.433 38.583 39.000 0.027 0.000 0.983 310 F HN 0.243 nan 8.300 nan 0.000 0.482 311 D N -0.003 120.507 120.400 0.184 0.000 2.309 311 D HA -0.122 4.514 4.640 -0.007 0.000 0.212 311 D C 1.931 178.221 176.300 -0.017 0.000 0.968 311 D CA 0.788 54.836 54.000 0.079 0.000 0.882 311 D CB -0.212 40.667 40.800 0.130 0.000 0.918 311 D HN 0.316 nan 8.370 nan 0.000 0.503 312 K N 0.184 120.580 120.400 -0.006 0.000 2.400 312 K HA 0.052 4.367 4.320 -0.007 0.000 0.194 312 K C 1.711 178.278 176.600 -0.055 0.000 1.033 312 K CA 0.282 56.570 56.287 0.002 0.000 1.021 312 K CB 0.653 33.200 32.500 0.078 0.000 0.808 312 K HN 0.243 nan 8.250 nan 0.000 0.505 313 V N -3.133 116.698 119.914 -0.138 0.000 3.432 313 V HA 0.259 4.374 4.120 -0.007 0.000 0.298 313 V C 0.769 176.711 176.094 -0.254 0.000 1.464 313 V CA -0.554 61.649 62.300 -0.162 0.000 1.046 313 V CB 0.310 32.059 31.823 -0.124 0.000 0.887 313 V HN -0.151 nan 8.190 nan 0.000 0.441 314 V N 2.418 122.101 119.914 -0.384 0.000 3.051 314 V HA 0.608 4.723 4.120 -0.007 0.000 0.306 314 V C 1.600 177.581 176.094 -0.189 0.000 1.083 314 V CA 1.374 63.431 62.300 -0.404 0.000 1.104 314 V CB 0.765 32.258 31.823 -0.550 0.000 1.027 314 V HN 1.499 nan 8.190 nan 0.000 0.483 315 G N 4.679 113.399 108.800 -0.133 0.000 2.273 315 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.280 315 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.280 315 G C 0.414 175.269 174.900 -0.075 0.000 1.047 315 G CA 0.621 45.673 45.100 -0.080 0.000 0.869 315 G HN 1.353 nan 8.290 nan 0.000 0.502 316 N N -1.781 116.872 118.700 -0.078 0.000 2.753 316 N HA -0.166 4.570 4.740 -0.007 0.000 0.251 316 N C 0.662 176.129 175.510 -0.073 0.000 1.097 316 N CA 1.956 54.970 53.050 -0.061 0.000 0.786 316 N CB -0.588 37.866 38.487 -0.056 0.000 1.137 316 N HN 0.824 nan 8.380 nan 0.000 0.566 317 K N 1.265 121.616 120.400 -0.083 0.000 2.436 317 K HA 0.096 4.412 4.320 -0.007 0.000 0.275 317 K C 0.987 177.535 176.600 -0.087 0.000 0.999 317 K CA 0.308 56.549 56.287 -0.078 0.000 0.980 317 K CB 0.666 33.123 32.500 -0.072 0.000 0.919 317 K HN 0.321 nan 8.250 nan 0.000 0.484 318 R N 1.427 121.875 120.500 -0.087 0.000 2.744 318 R HA 0.398 4.734 4.340 -0.007 0.000 0.279 318 R C -1.236 175.011 176.300 -0.089 0.000 0.977 318 R CA -1.078 54.957 56.100 -0.109 0.000 0.906 318 R CB 0.594 30.804 30.300 -0.149 0.000 1.197 318 R HN 0.135 nan 8.270 nan 0.000 0.463 319 L N 2.659 123.828 121.223 -0.089 0.000 2.375 319 L HA 0.300 4.635 4.340 -0.007 0.000 0.271 319 L C 0.476 177.288 176.870 -0.097 0.000 1.107 319 L CA -0.362 54.430 54.840 -0.081 0.000 0.806 319 L CB 1.027 43.039 42.059 -0.078 0.000 1.146 319 L HN 0.686 nan 8.230 nan 0.000 0.447 320 K N 1.226 121.573 120.400 -0.088 0.000 2.414 320 K HA 0.024 4.340 4.320 -0.007 0.000 0.272 320 K C 0.709 177.273 176.600 -0.061 0.000 0.993 320 K CA -0.167 56.075 56.287 -0.074 0.000 0.964 320 K CB 0.739 33.203 32.500 -0.061 0.000 0.925 320 K HN 0.679 nan 8.250 nan 0.000 0.487 321 E N 2.002 122.189 120.200 -0.022 0.000 2.130 321 E HA -0.277 4.068 4.350 -0.007 0.000 0.196 321 E C 1.772 178.423 176.600 0.085 0.000 0.998 321 E CA 1.657 58.098 56.400 0.069 0.000 0.806 321 E CB -0.141 29.629 29.700 0.116 0.000 0.738 321 E HN 0.780 nan 8.360 nan 0.000 0.459 322 A N -0.062 122.756 122.820 -0.002 0.000 1.969 322 A HA -0.136 4.180 4.320 -0.007 0.000 0.218 322 A C 2.326 179.835 177.584 -0.124 0.000 1.169 322 A CA 1.815 53.815 52.037 -0.063 0.000 0.635 322 A CB -0.651 18.311 19.000 -0.062 0.000 0.810 322 A HN 0.319 nan 8.150 nan 0.000 0.445 323 T N -0.916 113.538 114.554 -0.167 0.000 2.770 323 T HA -0.142 4.203 4.350 -0.007 0.000 0.263 323 T C 1.915 176.351 174.700 -0.441 0.000 1.039 323 T CA 1.416 63.294 62.100 -0.371 0.000 1.142 323 T CB -0.620 68.009 68.868 -0.398 0.000 0.868 323 T HN 0.578 nan 8.240 nan 0.000 0.435 324 C N 1.523 120.717 119.300 -0.176 0.000 2.391 324 C HA -0.111 4.345 4.460 -0.007 0.000 0.276 324 C C 2.728 177.830 174.990 0.187 0.000 1.217 324 C CA 0.837 59.878 59.018 0.039 0.000 1.766 324 C CB -0.789 27.040 27.740 0.147 0.000 2.046 324 C HN 0.572 nan 8.230 nan 0.000 0.475 325 K N 0.193 120.628 120.400 0.058 0.000 2.097 325 K HA -0.143 4.172 4.320 -0.007 0.000 0.205 325 K C 1.982 178.541 176.600 -0.068 0.000 1.050 325 K CA 1.132 57.269 56.287 -0.250 0.000 0.938 325 K CB -0.291 31.756 32.500 -0.755 0.000 0.718 325 K HN 0.389 nan 8.250 nan 0.000 0.442 326 L N 0.596 121.790 121.223 -0.048 0.000 2.056 326 L HA -0.156 4.180 4.340 -0.007 0.000 0.207 326 L C 1.943 178.981 176.870 0.281 0.000 1.078 326 L CA 1.662 56.552 54.840 0.084 0.000 0.749 326 L CB -0.629 41.466 42.059 0.061 0.000 0.901 326 L HN 0.172 nan 8.230 nan 0.000 0.433 327 Y N -1.332 119.037 120.300 0.114 0.000 2.200 327 Y HA -0.177 4.369 4.550 -0.007 0.000 0.290 327 Y C 2.498 178.474 175.900 0.126 0.000 1.137 327 Y CA 0.882 59.047 58.100 0.108 0.000 1.163 327 Y CB -1.356 37.178 38.460 0.123 0.000 0.988 327 Y HN 0.235 nan 8.280 nan 0.000 0.518 328 F N -0.414 119.679 119.950 0.238 0.000 2.186 328 F HA -0.241 4.282 4.527 -0.007 0.000 0.299 328 F C 2.525 178.407 175.800 0.136 0.000 1.090 328 F CA 1.018 59.135 58.000 0.195 0.000 1.307 328 F CB -0.861 38.322 39.000 0.304 0.000 1.019 328 F HN 0.058 nan 8.300 nan 0.000 0.489 329 Y N 1.338 121.644 120.300 0.010 0.000 2.151 329 Y HA -0.311 4.234 4.550 -0.008 0.000 0.284 329 Y C 2.345 178.072 175.900 -0.287 0.000 1.166 329 Y CA 2.329 60.336 58.100 -0.155 0.000 1.163 329 Y CB -0.840 37.511 38.460 -0.180 0.000 0.974 329 Y HN 0.250 nan 8.280 nan 0.000 0.511 330 Q N -0.863 118.710 119.800 -0.379 0.000 2.123 330 Q HA -0.146 4.189 4.340 -0.007 0.000 0.199 330 Q C 2.373 178.164 176.000 -0.349 0.000 0.966 330 Q CA 1.572 57.077 55.803 -0.498 0.000 0.845 330 Q CB -0.154 28.421 28.738 -0.273 0.000 0.907 330 Q HN 0.535 nan 8.270 nan 0.000 0.439 331 M N 0.320 119.745 119.600 -0.292 0.000 2.080 331 M HA -0.207 4.269 4.480 -0.007 0.000 0.260 331 M C 2.117 178.170 176.300 -0.412 0.000 1.068 331 M CA 1.492 56.602 55.300 -0.318 0.000 1.109 331 M CB -0.297 32.108 32.600 -0.325 0.000 1.342 331 M HN 0.238 nan 8.290 nan 0.000 0.405 332 L N -0.006 120.895 121.223 -0.537 0.000 2.017 332 L HA -0.241 4.094 4.340 -0.007 0.000 0.208 332 L C 2.376 179.042 176.870 -0.340 0.000 1.073 332 L CA 1.240 55.818 54.840 -0.436 0.000 0.745 332 L CB -0.603 41.242 42.059 -0.357 0.000 0.894 332 L HN 0.346 nan 8.230 nan 0.000 0.432 333 L N -0.668 120.310 121.223 -0.408 0.000 2.046 333 L HA -0.222 4.114 4.340 -0.007 0.000 0.208 333 L C 2.859 179.513 176.870 -0.360 0.000 1.077 333 L CA 1.226 55.862 54.840 -0.339 0.000 0.747 333 L CB -0.766 41.060 42.059 -0.389 0.000 0.896 333 L HN 0.260 nan 8.230 nan 0.000 0.432 334 A N -0.336 122.265 122.820 -0.364 0.000 1.877 334 A HA -0.136 4.179 4.320 -0.007 0.000 0.216 334 A C 2.300 179.743 177.584 -0.236 0.000 1.186 334 A CA 1.795 53.616 52.037 -0.361 0.000 0.620 334 A CB -0.790 18.097 19.000 -0.188 0.000 0.822 334 A HN 0.193 nan 8.150 nan 0.000 0.443 335 V N 0.164 119.918 119.914 -0.266 0.000 2.453 335 V HA -0.280 3.836 4.120 -0.007 0.000 0.247 335 V C 2.695 178.512 176.094 -0.462 0.000 1.048 335 V CA 2.128 64.216 62.300 -0.353 0.000 1.049 335 V CB -0.847 30.759 31.823 -0.362 0.000 0.672 335 V HN 0.794 nan 8.190 nan 0.000 0.457 336 Q N -0.392 119.230 119.800 -0.297 0.000 2.096 336 Q HA -0.297 4.038 4.340 -0.007 0.000 0.204 336 Q C 2.254 178.189 176.000 -0.110 0.000 0.982 336 Q CA 2.473 58.169 55.803 -0.178 0.000 0.850 336 Q CB -0.371 28.308 28.738 -0.099 0.000 0.901 336 Q HN 0.755 nan 8.270 nan 0.000 0.422 337 Y N 0.704 120.853 120.300 -0.252 0.000 2.200 337 Y HA -0.191 4.354 4.550 -0.008 0.000 0.290 337 Y C 1.774 177.606 175.900 -0.113 0.000 1.137 337 Y CA 1.513 59.494 58.100 -0.198 0.000 1.163 337 Y CB -0.153 38.063 38.460 -0.406 0.000 0.988 337 Y HN 0.111 nan 8.280 nan 0.000 0.518 338 L N -0.574 120.598 121.223 -0.086 0.000 1.989 338 L HA -0.321 4.015 4.340 -0.007 0.000 0.211 338 L C 2.465 179.336 176.870 0.001 0.000 1.071 338 L CA 2.129 56.943 54.840 -0.042 0.000 0.749 338 L CB -0.950 41.162 42.059 0.087 0.000 0.890 338 L HN 0.388 nan 8.230 nan 0.000 0.431 339 H N -0.560 118.469 119.070 -0.069 0.000 2.353 339 H HA -0.166 4.385 4.556 -0.008 0.000 0.300 339 H C 2.216 177.479 175.328 -0.109 0.000 1.090 339 H CA 1.080 57.086 56.048 -0.070 0.000 1.327 339 H CB 0.117 29.850 29.762 -0.048 0.000 1.383 339 H HN 0.411 nan 8.280 nan 0.000 0.508 340 E N 0.603 120.793 120.200 -0.017 0.000 2.160 340 E HA -0.134 4.211 4.350 -0.007 0.000 0.195 340 E C 1.188 177.701 176.600 -0.144 0.000 0.991 340 E CA 0.690 57.038 56.400 -0.087 0.000 0.810 340 E CB 0.062 29.694 29.700 -0.114 0.000 0.742 340 E HN 0.447 nan 8.360 nan 0.000 0.466 341 N N -0.207 118.357 118.700 -0.226 0.000 2.313 341 N HA 0.022 4.758 4.740 -0.007 0.000 0.207 341 N C 0.433 175.872 175.510 -0.119 0.000 1.141 341 N CA 0.685 53.599 53.050 -0.227 0.000 0.830 341 N CB 1.222 39.469 38.487 -0.400 0.000 1.008 341 N HN 0.209 nan 8.380 nan 0.000 0.481 342 G N 1.392 110.151 108.800 -0.069 0.000 2.221 342 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.265 342 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.265 342 G C -0.073 174.819 174.900 -0.013 0.000 1.041 342 G CA 0.091 45.165 45.100 -0.043 0.000 0.807 342 G HN 0.347 nan 8.290 nan 0.000 0.502 343 I N 0.114 120.703 120.570 0.031 0.000 2.465 343 I HA 0.545 4.710 4.170 -0.007 0.000 0.291 343 I C 0.405 176.638 176.117 0.193 0.000 1.014 343 I CA -1.187 60.166 61.300 0.087 0.000 1.093 343 I CB 1.787 39.841 38.000 0.089 0.000 1.267 343 I HN -0.034 nan 8.210 nan 0.000 0.431 344 I N 4.537 125.204 120.570 0.162 0.000 2.412 344 I HA 0.233 4.399 4.170 -0.007 0.000 0.296 344 I C 1.014 177.265 176.117 0.223 0.000 0.987 344 I CA -0.596 60.831 61.300 0.210 0.000 1.180 344 I CB 1.732 39.790 38.000 0.097 0.000 1.340 344 I HN 0.692 nan 8.210 nan 0.000 0.455 345 H N 6.421 125.576 119.070 0.141 0.000 2.355 345 H HA 0.098 4.650 4.556 -0.007 0.000 0.303 345 H C 0.919 176.268 175.328 0.035 0.000 1.061 345 H CA 1.460 57.527 56.048 0.032 0.000 1.368 345 H CB 0.527 30.220 29.762 -0.115 0.000 1.412 345 H HN 0.613 nan 8.280 nan 0.000 0.523 346 R N -0.529 120.126 120.500 0.258 0.000 3.884 346 R HA -0.191 4.144 4.340 -0.007 0.000 0.464 346 R C -0.378 176.026 176.300 0.173 0.000 0.963 346 R CA 1.341 57.541 56.100 0.167 0.000 1.408 346 R CB -1.719 28.635 30.300 0.089 0.000 2.054 346 R HN 0.374 nan 8.270 nan 0.000 0.522 347 D N 0.316 120.932 120.400 0.360 0.000 2.865 347 D HA 0.246 4.881 4.640 -0.007 0.000 0.347 347 D C -0.538 175.895 176.300 0.223 0.000 1.498 347 D CA -0.202 53.938 54.000 0.233 0.000 0.787 347 D CB 0.343 41.250 40.800 0.179 0.000 1.190 347 D HN 0.097 nan 8.370 nan 0.000 0.445 348 L N 1.447 122.701 121.223 0.052 0.000 2.477 348 L HA 0.282 4.618 4.340 -0.007 0.000 0.272 348 L C 0.496 177.350 176.870 -0.027 0.000 1.157 348 L CA 0.590 55.312 54.840 -0.197 0.000 0.889 348 L CB 0.399 42.319 42.059 -0.232 0.000 1.158 348 L HN -0.088 nan 8.230 nan 0.000 0.473 349 K N 3.754 124.144 120.400 -0.017 0.000 2.495 349 K HA 0.370 4.685 4.320 -0.007 0.000 0.268 349 K C -2.088 174.553 176.600 0.069 0.000 1.008 349 K CA -1.657 54.664 56.287 0.055 0.000 0.882 349 K CB 1.654 34.201 32.500 0.078 0.000 1.443 349 K HN -0.011 nan 8.250 nan 0.000 0.447 350 P HA -0.229 nan 4.420 nan 0.000 0.219 350 P C 0.572 177.976 177.300 0.174 0.000 1.146 350 P CA 1.250 64.452 63.100 0.169 0.000 0.808 350 P CB 0.213 32.056 31.700 0.239 0.000 0.779 351 E N -0.524 119.760 120.200 0.140 0.000 2.482 351 E HA -0.071 4.275 4.350 -0.007 0.000 0.196 351 E C 0.466 177.079 176.600 0.020 0.000 1.047 351 E CA 0.797 57.224 56.400 0.045 0.000 0.869 351 E CB -1.023 28.604 29.700 -0.123 0.000 0.836 351 E HN 0.440 nan 8.360 nan 0.000 0.520 352 N N 0.450 119.160 118.700 0.017 0.000 2.230 352 N HA 0.106 4.842 4.740 -0.007 0.000 0.202 352 N C -0.756 174.735 175.510 -0.031 0.000 1.119 352 N CA -0.117 52.930 53.050 -0.005 0.000 0.851 352 N CB 1.333 39.808 38.487 -0.019 0.000 0.990 352 N HN -0.116 nan 8.380 nan 0.000 0.497 353 V N 2.162 122.069 119.914 -0.013 0.000 2.347 353 V HA 0.357 4.473 4.120 -0.007 0.000 0.280 353 V C -0.223 175.858 176.094 -0.022 0.000 1.021 353 V CA -0.660 61.623 62.300 -0.028 0.000 0.847 353 V CB 1.309 33.119 31.823 -0.021 0.000 0.990 353 V HN 0.155 nan 8.190 nan 0.000 0.444 354 L N 5.483 126.687 121.223 -0.032 0.000 2.325 354 L HA 0.600 4.936 4.340 -0.007 0.000 0.278 354 L C -0.859 175.965 176.870 -0.077 0.000 1.023 354 L CA -0.815 54.007 54.840 -0.031 0.000 0.811 354 L CB 1.781 43.838 42.059 -0.003 0.000 1.249 354 L HN 0.360 nan 8.230 nan 0.000 0.431 355 L N 1.190 122.364 121.223 -0.081 0.000 2.309 355 L HA 0.277 4.613 4.340 -0.007 0.000 0.282 355 L C 1.139 177.980 176.870 -0.048 0.000 1.036 355 L CA 0.219 54.989 54.840 -0.116 0.000 0.806 355 L CB 1.753 43.736 42.059 -0.126 0.000 1.220 355 L HN 0.721 nan 8.230 nan 0.000 0.429 356 S N -0.261 115.418 115.700 -0.036 0.000 2.489 356 S HA 0.112 4.578 4.470 -0.007 0.000 0.228 356 S C 0.623 175.227 174.600 0.007 0.000 0.995 356 S CA 0.440 58.637 58.200 -0.005 0.000 0.934 356 S CB -0.161 63.043 63.200 0.007 0.000 0.771 356 S HN 0.750 nan 8.310 nan 0.000 0.522 357 S N -1.232 114.476 115.700 0.012 0.000 2.672 357 S HA 0.380 4.846 4.470 -0.007 0.000 0.271 357 S C -0.029 174.592 174.600 0.035 0.000 1.171 357 S CA -0.570 57.645 58.200 0.025 0.000 0.817 357 S CB 1.184 64.403 63.200 0.032 0.000 1.150 357 S HN -0.040 nan 8.310 nan 0.000 0.478 358 Q N 0.088 119.911 119.800 0.039 0.000 2.424 358 Q HA 0.230 4.566 4.340 -0.007 0.000 0.204 358 Q C 0.075 176.109 176.000 0.058 0.000 0.933 358 Q CA 0.600 56.431 55.803 0.046 0.000 0.929 358 Q CB -0.397 28.364 28.738 0.038 0.000 1.037 358 Q HN 0.697 nan 8.270 nan 0.000 0.511 359 E N 1.075 121.311 120.200 0.060 0.000 2.398 359 E HA -0.045 4.301 4.350 -0.007 0.000 0.263 359 E C 1.068 177.733 176.600 0.109 0.000 1.046 359 E CA 0.249 56.691 56.400 0.070 0.000 0.908 359 E CB 0.651 30.388 29.700 0.062 0.000 0.963 359 E HN 0.672 nan 8.360 nan 0.000 0.431 360 E N 1.301 121.568 120.200 0.112 0.000 2.285 360 E HA -0.091 4.255 4.350 -0.007 0.000 0.194 360 E C -0.471 176.256 176.600 0.212 0.000 0.997 360 E CA 0.413 56.915 56.400 0.170 0.000 0.845 360 E CB 0.213 29.965 29.700 0.087 0.000 0.782 360 E HN 0.191 nan 8.360 nan 0.000 0.491 361 D N 1.941 122.427 120.400 0.143 0.000 2.365 361 D HA 0.206 4.842 4.640 -0.007 0.000 0.237 361 D C -0.374 176.031 176.300 0.175 0.000 1.190 361 D CA -0.084 54.012 54.000 0.159 0.000 0.867 361 D CB 0.935 41.790 40.800 0.092 0.000 1.050 361 D HN 0.338 nan 8.370 nan 0.000 0.491 362 C N 0.795 120.242 119.300 0.246 0.000 3.295 362 C HA 0.596 5.052 4.460 -0.007 0.000 0.341 362 C C -0.732 174.351 174.990 0.155 0.000 1.418 362 C CA -1.161 57.950 59.018 0.155 0.000 1.240 362 C CB 0.266 28.062 27.740 0.094 0.000 1.562 362 C HN 0.433 nan 8.230 nan 0.000 0.457 363 L N 1.860 123.142 121.223 0.097 0.000 2.418 363 L HA 0.646 4.982 4.340 -0.007 0.000 0.265 363 L C 0.106 176.975 176.870 -0.003 0.000 1.143 363 L CA -0.305 54.600 54.840 0.107 0.000 0.809 363 L CB 1.137 43.256 42.059 0.099 0.000 1.124 363 L HN 0.788 nan 8.230 nan 0.000 0.456 364 I N -0.515 120.048 120.570 -0.013 0.000 2.693 364 I HA 0.585 4.751 4.170 -0.007 0.000 0.303 364 I C -0.886 175.222 176.117 -0.016 0.000 1.025 364 I CA -0.581 60.669 61.300 -0.084 0.000 1.086 364 I CB 1.782 39.678 38.000 -0.173 0.000 1.268 364 I HN 0.404 nan 8.210 nan 0.000 0.440 365 K N 4.824 125.216 120.400 -0.014 0.000 2.422 365 K HA 0.604 4.920 4.320 -0.007 0.000 0.251 365 K C -1.263 175.351 176.600 0.025 0.000 0.933 365 K CA -0.890 55.413 56.287 0.027 0.000 0.798 365 K CB 2.178 34.708 32.500 0.050 0.000 1.238 365 K HN 0.413 nan 8.250 nan 0.000 0.428 366 I N 1.483 122.085 120.570 0.053 0.000 2.581 366 I HA 0.277 4.443 4.170 -0.007 0.000 0.288 366 I C 0.789 177.010 176.117 0.173 0.000 1.047 366 I CA 0.168 61.489 61.300 0.034 0.000 1.374 366 I CB 1.164 39.159 38.000 -0.008 0.000 1.423 366 I HN 0.687 nan 8.210 nan 0.000 0.549 367 T N 2.539 117.149 114.554 0.093 0.000 2.696 367 T HA 0.361 4.707 4.350 -0.007 0.000 0.291 367 T C -1.602 173.146 174.700 0.079 0.000 1.095 367 T CA -0.351 61.874 62.100 0.208 0.000 1.026 367 T CB 0.864 69.820 68.868 0.147 0.000 1.390 367 T HN 0.662 nan 8.240 nan 0.000 0.513 368 D N 0.782 121.273 120.400 0.152 0.000 3.187 368 D HA -0.129 4.507 4.640 -0.007 0.000 0.244 368 D C -0.417 175.780 176.300 -0.171 0.000 1.114 368 D CA 0.565 54.592 54.000 0.045 0.000 0.920 368 D CB -1.399 39.428 40.800 0.045 0.000 0.970 368 D HN 0.425 nan 8.370 nan 0.000 0.418 369 F N -0.100 119.766 119.950 -0.140 0.000 2.663 369 F HA 0.284 4.807 4.527 -0.007 0.000 0.299 369 F C 2.287 177.930 175.800 -0.263 0.000 1.143 369 F CA 0.177 58.011 58.000 -0.277 0.000 1.387 369 F CB 0.472 39.381 39.000 -0.151 0.000 1.019 369 F HN 0.318 nan 8.300 nan 0.000 0.523 370 G N -0.906 107.793 108.800 -0.168 0.000 2.443 370 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.219 370 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.219 370 G C 1.340 176.033 174.900 -0.344 0.000 1.131 370 G CA 0.570 45.506 45.100 -0.275 0.000 0.775 370 G HN 0.386 nan 8.290 nan 0.000 0.547 371 H N 0.159 119.155 119.070 -0.124 0.000 2.529 371 H HA 0.280 4.832 4.556 -0.007 0.000 0.277 371 H C 0.784 176.056 175.328 -0.093 0.000 1.004 371 H CA -0.163 55.828 56.048 -0.094 0.000 1.167 371 H CB 0.288 30.003 29.762 -0.078 0.000 1.445 371 H HN 0.171 nan 8.280 nan 0.000 0.554 372 S N 1.054 116.736 115.700 -0.030 0.000 2.584 372 S HA 0.427 4.892 4.470 -0.007 0.000 0.270 372 S C 0.844 175.463 174.600 0.033 0.000 1.346 372 S CA -0.171 58.035 58.200 0.011 0.000 1.018 372 S CB 0.944 64.201 63.200 0.095 0.000 0.899 372 S HN 0.625 nan 8.310 nan 0.000 0.542 373 K N 1.103 121.531 120.400 0.046 0.000 2.375 373 K HA 0.702 5.018 4.320 -0.007 0.000 0.249 373 K C -0.878 175.736 176.600 0.023 0.000 0.942 373 K CA -0.693 55.609 56.287 0.026 0.000 0.806 373 K CB 0.799 33.312 32.500 0.022 0.000 1.227 373 K HN 0.653 nan 8.250 nan 0.000 0.430 374 I N 3.595 124.166 120.570 0.003 0.000 2.312 374 I HA 0.290 4.456 4.170 -0.007 0.000 0.290 374 I C 0.415 176.523 176.117 -0.016 0.000 1.008 374 I CA -0.670 60.625 61.300 -0.008 0.000 1.226 374 I CB 1.120 39.108 38.000 -0.020 0.000 1.371 374 I HN 0.609 nan 8.210 nan 0.000 0.468 378 T N -1.454 113.094 114.554 -0.009 0.000 2.737 378 T HA -0.215 4.130 4.350 -0.007 0.000 0.269 378 T C 2.243 176.940 174.700 -0.005 0.000 1.040 378 T CA 1.884 63.979 62.100 -0.008 0.000 1.142 378 T CB -0.391 68.471 68.868 -0.011 0.000 0.861 378 T HN 0.314 nan 8.240 nan 0.000 0.456 379 S N 1.491 117.189 115.700 -0.004 0.000 2.343 379 S HA -0.006 4.460 4.470 -0.007 0.000 0.219 379 S C 1.884 176.485 174.600 0.001 0.000 1.033 379 S CA 1.143 59.342 58.200 -0.002 0.000 1.014 379 S CB -0.646 62.553 63.200 -0.003 0.000 0.915 379 S HN 0.384 nan 8.310 nan 0.000 0.435 380 L N 2.097 123.321 121.223 0.002 0.000 2.012 380 L HA -0.153 4.183 4.340 -0.007 0.000 0.210 380 L C 2.836 179.710 176.870 0.006 0.000 1.073 380 L CA 2.680 57.523 54.840 0.005 0.000 0.748 380 L CB -1.037 41.026 42.059 0.007 0.000 0.891 380 L HN 0.411 nan 8.230 nan 0.000 0.431 381 M N -0.754 118.848 119.600 0.004 0.000 2.080 381 M HA -0.170 4.306 4.480 -0.007 0.000 0.260 381 M C 2.730 179.033 176.300 0.004 0.000 1.068 381 M CA 3.444 58.746 55.300 0.004 0.000 1.109 381 M CB -2.399 30.202 32.600 0.000 0.000 1.342 381 M HN 0.506 nan 8.290 nan 0.000 0.405 382 R N 0.023 120.525 120.500 0.002 0.000 2.083 382 R HA -0.128 4.208 4.340 -0.007 0.000 0.237 382 R C 2.331 178.635 176.300 0.006 0.000 1.137 382 R CA 2.561 58.662 56.100 0.003 0.000 0.951 382 R CB -2.379 27.922 30.300 0.000 0.000 0.851 382 R HN 0.768 nan 8.270 nan 0.000 0.434 383 T N 1.511 116.070 114.554 0.007 0.000 2.737 383 T HA -0.092 4.253 4.350 -0.007 0.000 0.269 383 T C 2.029 176.739 174.700 0.016 0.000 1.040 383 T CA 1.508 63.615 62.100 0.012 0.000 1.142 383 T CB -0.285 68.590 68.868 0.012 0.000 0.861 383 T HN 0.359 nan 8.240 nan 0.000 0.456 384 L N 0.356 121.587 121.223 0.013 0.000 2.093 384 L HA -0.014 4.321 4.340 -0.007 0.000 0.208 384 L C 1.058 177.937 176.870 0.015 0.000 1.085 384 L CA 0.485 55.333 54.840 0.014 0.000 0.755 384 L CB -0.432 41.634 42.059 0.011 0.000 0.904 384 L HN 0.274 nan 8.230 nan 0.000 0.435 385 C N 1.737 121.044 119.300 0.012 0.000 2.305 385 C HA 0.586 5.042 4.460 -0.007 0.000 0.378 385 C C 0.947 175.947 174.990 0.016 0.000 1.047 385 C CA -0.438 58.587 59.018 0.012 0.000 1.385 385 C CB -1.868 25.877 27.740 0.008 0.000 1.825 385 C HN 0.549 nan 8.230 nan 0.000 0.508 386 G N 1.411 110.225 108.800 0.023 0.000 2.430 386 G HA2 0.432 4.387 3.960 -0.007 0.000 0.300 386 G HA3 0.432 4.387 3.960 -0.007 0.000 0.300 386 G C -0.824 174.106 174.900 0.050 0.000 1.330 386 G CA -0.546 44.574 45.100 0.033 0.000 0.813 386 G HN 0.247 nan 8.290 nan 0.000 0.487 387 T N 2.856 117.457 114.554 0.078 0.000 2.825 387 T HA 0.300 4.646 4.350 -0.007 0.000 0.270 387 T C -1.423 173.352 174.700 0.125 0.000 0.919 387 T CA -0.341 61.833 62.100 0.124 0.000 1.159 387 T CB 1.089 70.092 68.868 0.226 0.000 0.889 387 T HN 0.238 nan 8.240 nan 0.000 0.565 388 P HA -0.078 nan 4.420 nan 0.000 0.220 388 P C 1.703 179.005 177.300 0.002 0.000 1.148 388 P CA 0.760 63.879 63.100 0.032 0.000 0.803 388 P CB -0.123 31.583 31.700 0.009 0.000 0.782 389 T N -1.230 113.299 114.554 -0.042 0.000 2.684 389 T HA -0.230 4.115 4.350 -0.007 0.000 0.267 389 T C 1.074 175.577 174.700 -0.328 0.000 1.032 389 T CA 1.732 63.691 62.100 -0.235 0.000 1.155 389 T CB -0.936 67.688 68.868 -0.406 0.000 0.857 389 T HN 0.260 nan 8.240 nan 0.000 0.457 390 Y N -0.494 119.805 120.300 -0.002 0.000 2.458 390 Y HA 0.431 4.977 4.550 -0.007 0.000 0.256 390 Y C 0.443 176.341 175.900 -0.003 0.000 1.159 390 Y CA -0.950 57.148 58.100 -0.002 0.000 1.261 390 Y CB 0.198 38.657 38.460 -0.002 0.000 1.119 390 Y HN 0.090 nan 8.280 nan 0.000 0.524 391 L N 1.594 122.880 121.223 0.106 0.000 2.455 391 L HA 0.309 4.644 4.340 -0.007 0.000 0.272 391 L C 0.554 177.449 176.870 0.041 0.000 1.174 391 L CA -0.589 54.291 54.840 0.067 0.000 0.869 391 L CB -0.113 41.971 42.059 0.043 0.000 1.130 391 L HN 0.166 nan 8.230 nan 0.000 0.474 392 A N 7.407 130.249 122.820 0.037 0.000 2.388 392 A HA 0.480 4.796 4.320 -0.007 0.000 0.257 392 A C -1.495 176.096 177.584 0.012 0.000 1.095 392 A CA -0.990 51.062 52.037 0.024 0.000 0.791 392 A CB -0.260 18.753 19.000 0.023 0.000 1.029 392 A HN 0.763 nan 8.150 nan 0.000 0.489 393 P HA -0.263 nan 4.420 nan 0.000 0.216 393 P C 1.298 178.598 177.300 0.000 0.000 1.157 393 P CA 1.918 65.019 63.100 0.001 0.000 0.880 393 P CB 0.025 31.724 31.700 -0.002 0.000 0.791 394 E N -0.156 120.045 120.200 0.001 0.000 2.204 394 E HA -0.101 4.245 4.350 -0.007 0.000 0.195 394 E C 1.904 178.504 176.600 0.000 0.000 0.990 394 E CA 1.183 57.582 56.400 -0.002 0.000 0.821 394 E CB -1.384 28.314 29.700 -0.002 0.000 0.750 394 E HN 0.104 nan 8.360 nan 0.000 0.477 395 V N 1.920 121.837 119.914 0.004 0.000 2.307 395 V HA -0.228 3.888 4.120 -0.007 0.000 0.245 395 V C 2.674 178.771 176.094 0.006 0.000 1.045 395 V CA 1.479 63.783 62.300 0.006 0.000 1.024 395 V CB -0.544 31.286 31.823 0.011 0.000 0.651 395 V HN 0.190 nan 8.190 nan 0.000 0.449 396 L N -0.447 120.779 121.223 0.005 0.000 2.083 396 L HA -0.143 4.192 4.340 -0.007 0.000 0.209 396 L C 2.461 179.331 176.870 0.000 0.000 1.083 396 L CA 1.025 55.867 54.840 0.003 0.000 0.752 396 L CB -0.629 41.431 42.059 0.002 0.000 0.899 396 L HN 0.202 nan 8.230 nan 0.000 0.433 397 V N -0.163 119.749 119.914 -0.003 0.000 2.407 397 V HA -0.265 3.851 4.120 -0.007 0.000 0.248 397 V C 2.658 178.748 176.094 -0.007 0.000 1.055 397 V CA 1.975 64.271 62.300 -0.007 0.000 1.049 397 V CB -0.560 31.257 31.823 -0.010 0.000 0.662 397 V HN 0.651 nan 8.190 nan 0.000 0.455 398 S N -0.305 115.393 115.700 -0.004 0.000 2.469 398 S HA -0.128 4.338 4.470 -0.007 0.000 0.238 398 S C 1.860 176.463 174.600 0.005 0.000 0.998 398 S CA 1.342 59.541 58.200 -0.001 0.000 0.957 398 S CB -0.440 62.760 63.200 0.001 0.000 0.764 398 S HN 0.335 nan 8.310 nan 0.000 0.514 399 V N 2.261 122.179 119.914 0.007 0.000 2.490 399 V HA -0.083 4.033 4.120 -0.007 0.000 0.250 399 V C 2.902 179.005 176.094 0.016 0.000 1.061 399 V CA 1.746 64.055 62.300 0.014 0.000 1.064 399 V CB -1.690 30.140 31.823 0.012 0.000 0.670 399 V HN 0.671 nan 8.190 nan 0.000 0.461 400 G N 0.221 109.021 108.800 0.001 0.000 2.450 400 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.220 400 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.220 400 G C 1.552 176.435 174.900 -0.027 0.000 1.130 400 G CA 1.746 46.837 45.100 -0.014 0.000 0.760 400 G HN 0.613 nan 8.290 nan 0.000 0.557 401 T N -2.380 112.165 114.554 -0.014 0.000 2.985 401 T HA 0.621 4.967 4.350 -0.007 0.000 0.254 401 T C 1.213 175.964 174.700 0.086 0.000 1.021 401 T CA 0.427 62.515 62.100 -0.021 0.000 0.957 401 T CB 0.373 69.215 68.868 -0.043 0.000 1.047 401 T HN 0.406 nan 8.240 nan 0.000 0.511 402 A N 0.984 123.854 122.820 0.083 0.000 2.507 402 A HA 0.503 4.818 4.320 -0.007 0.000 0.235 402 A C 1.725 179.406 177.584 0.163 0.000 1.070 402 A CA 0.465 52.558 52.037 0.093 0.000 0.768 402 A CB -1.058 17.973 19.000 0.051 0.000 1.011 402 A HN 1.547 nan 8.150 nan 0.000 0.502 403 G N -0.633 108.221 108.800 0.090 0.000 2.143 403 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.249 403 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.249 403 G C 0.097 174.933 174.900 -0.107 0.000 0.981 403 G CA 0.923 46.021 45.100 -0.004 0.000 0.665 403 G HN 0.906 nan 8.290 nan 0.000 0.528 404 Y N 0.406 120.685 120.300 -0.035 0.000 2.660 404 Y HA 0.265 4.812 4.550 -0.006 0.000 0.254 404 Y C 1.909 177.783 175.900 -0.043 0.000 1.176 404 Y CA -0.141 57.938 58.100 -0.035 0.000 1.195 404 Y CB 0.266 38.717 38.460 -0.014 0.000 1.190 404 Y HN 0.195 nan 8.280 nan 0.000 0.535 405 N N 0.937 119.654 118.700 0.028 0.000 2.205 405 N HA -0.192 4.544 4.740 -0.007 0.000 0.186 405 N C 1.976 177.465 175.510 -0.035 0.000 1.015 405 N CA 1.296 54.347 53.050 0.002 0.000 0.862 405 N CB -0.173 38.306 38.487 -0.013 0.000 0.986 405 N HN 0.557 nan 8.380 nan 0.000 0.429 406 R N 0.781 121.192 120.500 -0.148 0.000 2.193 406 R HA 0.081 4.417 4.340 -0.007 0.000 0.229 406 R C 1.852 178.091 176.300 -0.101 0.000 1.110 406 R CA 1.224 57.128 56.100 -0.326 0.000 0.988 406 R CB -0.387 29.425 30.300 -0.813 0.000 0.871 406 R HN 0.040 nan 8.270 nan 0.000 0.458 407 A N 2.076 124.912 122.820 0.026 0.000 2.070 407 A HA -0.088 4.228 4.320 -0.007 0.000 0.220 407 A C 2.418 180.121 177.584 0.198 0.000 1.159 407 A CA 1.394 53.526 52.037 0.158 0.000 0.656 407 A CB -0.552 18.578 19.000 0.217 0.000 0.800 407 A HN 0.352 nan 8.150 nan 0.000 0.453 408 V N -1.775 118.225 119.914 0.144 0.000 2.469 408 V HA -0.250 3.866 4.120 -0.007 0.000 0.251 408 V C 1.700 177.940 176.094 0.245 0.000 1.064 408 V CA 2.495 64.895 62.300 0.167 0.000 1.066 408 V CB -0.867 31.008 31.823 0.087 0.000 0.667 408 V HN 0.404 nan 8.190 nan 0.000 0.461 409 D N 0.004 120.549 120.400 0.241 0.000 2.144 409 D HA -0.098 4.538 4.640 -0.007 0.000 0.200 409 D C 2.142 178.583 176.300 0.235 0.000 0.978 409 D CA 1.817 55.962 54.000 0.243 0.000 0.833 409 D CB -0.420 40.569 40.800 0.315 0.000 0.961 409 D HN 0.605 nan 8.370 nan 0.000 0.470 410 C N 0.456 119.926 119.300 0.283 0.000 2.457 410 C HA -0.069 4.387 4.460 -0.007 0.000 0.278 410 C C 2.479 177.634 174.990 0.276 0.000 1.309 410 C CA -0.421 58.758 59.018 0.268 0.000 1.735 410 C CB -0.960 26.953 27.740 0.288 0.000 1.992 410 C HN 0.512 nan 8.230 nan 0.000 0.493 411 W N 1.929 123.311 121.300 0.137 0.000 2.333 411 W HA -0.181 4.472 4.660 -0.011 0.000 0.316 411 W C 2.236 178.826 176.519 0.118 0.000 1.215 411 W CA 1.996 59.410 57.345 0.115 0.000 1.278 411 W CB -0.712 28.794 29.460 0.077 0.000 1.154 411 W HN 0.295 nan 8.180 nan 0.000 0.486 412 S N 1.487 117.368 115.700 0.301 0.000 2.370 412 S HA -0.219 4.247 4.470 -0.007 0.000 0.226 412 S C 1.945 176.605 174.600 0.099 0.000 1.033 412 S CA 1.749 60.057 58.200 0.181 0.000 1.011 412 S CB -0.786 62.517 63.200 0.172 0.000 0.852 412 S HN 0.273 nan 8.310 nan 0.000 0.457 413 L N 0.926 122.235 121.223 0.142 0.000 2.083 413 L HA -0.082 4.254 4.340 -0.007 0.000 0.209 413 L C 2.736 179.758 176.870 0.254 0.000 1.083 413 L CA 1.167 56.161 54.840 0.256 0.000 0.752 413 L CB -1.012 41.209 42.059 0.270 0.000 0.899 413 L HN 0.430 nan 8.230 nan 0.000 0.433 414 G N -0.567 108.264 108.800 0.052 0.000 2.402 414 G HA2 -0.180 3.775 3.960 -0.007 0.000 0.216 414 G HA3 -0.180 3.775 3.960 -0.007 0.000 0.216 414 G C 1.580 176.370 174.900 -0.183 0.000 1.162 414 G CA 0.854 45.873 45.100 -0.134 0.000 0.777 414 G HN 0.186 nan 8.290 nan 0.000 0.539 415 V N 1.213 120.994 119.914 -0.222 0.000 2.295 415 V HA -0.150 3.965 4.120 -0.007 0.000 0.246 415 V C 2.785 178.872 176.094 -0.011 0.000 1.049 415 V CA 1.514 63.726 62.300 -0.147 0.000 1.024 415 V CB -0.420 31.353 31.823 -0.082 0.000 0.648 415 V HN 0.384 nan 8.190 nan 0.000 0.447 416 I N -0.452 120.142 120.570 0.041 0.000 2.163 416 I HA -0.262 3.903 4.170 -0.007 0.000 0.243 416 I C 2.419 178.569 176.117 0.054 0.000 1.085 416 I CA 1.495 62.847 61.300 0.087 0.000 1.347 416 I CB -0.383 37.708 38.000 0.152 0.000 1.044 416 I HN 0.318 nan 8.210 nan 0.000 0.408 417 L N 0.467 121.676 121.223 -0.025 0.000 2.046 417 L HA -0.230 4.106 4.340 -0.007 0.000 0.208 417 L C 2.313 179.072 176.870 -0.186 0.000 1.077 417 L CA 1.729 56.411 54.840 -0.263 0.000 0.747 417 L CB -0.820 40.765 42.059 -0.791 0.000 0.896 417 L HN 0.157 nan 8.230 nan 0.000 0.432 418 F N -0.083 119.713 119.950 -0.257 0.000 2.095 418 F HA -0.283 4.238 4.527 -0.009 0.000 0.298 418 F C 2.237 177.876 175.800 -0.268 0.000 1.104 418 F CA 2.097 59.983 58.000 -0.189 0.000 1.232 418 F CB -0.130 38.712 39.000 -0.263 0.000 0.987 418 F HN 0.069 nan 8.300 nan 0.000 0.475 419 I N -0.792 119.846 120.570 0.113 0.000 2.226 419 I HA -0.362 3.804 4.170 -0.007 0.000 0.245 419 I C 2.459 178.504 176.117 -0.120 0.000 1.100 419 I CA 1.105 62.401 61.300 -0.008 0.000 1.374 419 I CB -0.599 37.412 38.000 0.018 0.000 1.057 419 I HN 0.311 nan 8.210 nan 0.000 0.413 420 C N 0.410 119.650 119.300 -0.100 0.000 2.446 420 C HA -0.103 4.353 4.460 -0.007 0.000 0.277 420 C C 2.694 177.559 174.990 -0.208 0.000 1.275 420 C CA 0.487 59.447 59.018 -0.096 0.000 1.727 420 C CB -0.919 26.819 27.740 -0.004 0.000 2.010 420 C HN 0.442 nan 8.230 nan 0.000 0.486 421 L N 1.339 122.364 121.223 -0.330 0.000 2.093 421 L HA -0.109 4.226 4.340 -0.007 0.000 0.208 421 L C 2.618 179.065 176.870 -0.705 0.000 1.085 421 L CA 2.097 56.640 54.840 -0.495 0.000 0.755 421 L CB -0.498 41.195 42.059 -0.609 0.000 0.904 421 L HN 0.524 nan 8.230 nan 0.000 0.435 422 S N -1.852 113.351 115.700 -0.828 0.000 2.506 422 S HA 0.210 4.675 4.470 -0.007 0.000 0.219 422 S C 1.547 175.942 174.600 -0.341 0.000 1.031 422 S CA 0.437 58.098 58.200 -0.898 0.000 0.911 422 S CB 0.983 63.310 63.200 -1.455 0.000 0.812 422 S HN 0.454 nan 8.310 nan 0.000 0.497 423 G N 0.825 109.477 108.800 -0.246 0.000 2.159 423 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.256 423 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.256 423 G C -0.110 174.818 174.900 0.046 0.000 0.977 423 G CA 0.601 45.645 45.100 -0.094 0.000 0.652 423 G HN 1.292 nan 8.290 nan 0.000 0.531 424 Y N -1.506 118.763 120.300 -0.052 0.000 2.562 424 Y HA 0.794 5.339 4.550 -0.009 0.000 0.345 424 Y C -2.895 173.121 175.900 0.194 0.000 1.045 424 Y CA -2.896 55.228 58.100 0.041 0.000 1.028 424 Y CB 1.284 39.764 38.460 0.033 0.000 1.297 424 Y HN 0.051 nan 8.280 nan 0.000 0.463 425 P HA 0.205 nan 4.420 nan 0.000 0.275 425 P C -2.416 174.703 177.300 -0.303 0.000 1.227 425 P CA -1.607 61.461 63.100 -0.053 0.000 0.781 425 P CB 1.524 33.258 31.700 0.057 0.000 0.906 426 P HA -0.017 nan 4.420 nan 0.000 0.217 426 P C -0.256 176.438 177.300 -1.010 0.000 1.151 426 P CA 1.395 63.482 63.100 -1.689 0.000 0.828 426 P CB 0.012 30.364 31.700 -2.247 0.000 0.788 427 F N -0.297 119.582 119.950 -0.119 0.000 2.518 427 F HA 0.547 5.068 4.527 -0.010 0.000 0.323 427 F C 0.525 176.365 175.800 0.066 0.000 1.129 427 F CA -0.575 57.442 58.000 0.029 0.000 0.920 427 F CB 1.792 40.832 39.000 0.067 0.000 1.160 427 F HN -0.203 nan 8.300 nan 0.000 0.440 428 S N 0.576 116.423 115.700 0.246 0.000 2.615 428 S HA 0.359 4.825 4.470 -0.007 0.000 0.268 428 S C -0.495 174.214 174.600 0.181 0.000 1.146 428 S CA -1.046 57.275 58.200 0.202 0.000 0.818 428 S CB 1.547 64.860 63.200 0.189 0.000 1.111 428 S HN 0.634 nan 8.310 nan 0.000 0.465 429 E N -0.254 120.040 120.200 0.157 0.000 2.476 429 E HA 0.068 4.413 4.350 -0.007 0.000 0.191 429 E C -0.184 176.492 176.600 0.126 0.000 1.064 429 E CA 0.056 56.529 56.400 0.122 0.000 0.866 429 E CB -0.182 29.575 29.700 0.094 0.000 0.952 429 E HN 0.645 nan 8.360 nan 0.000 0.492 430 H N 1.617 120.728 119.070 0.067 0.000 2.955 430 H HA 0.116 4.668 4.556 -0.008 0.000 0.290 430 H C -0.197 175.154 175.328 0.039 0.000 1.047 430 H CA 0.009 56.087 56.048 0.050 0.000 1.484 430 H CB -0.020 29.773 29.762 0.053 0.000 1.501 430 H HN -0.056 nan 8.280 nan 0.000 0.521 431 R N 2.544 122.780 120.500 -0.441 0.000 3.267 431 R HA -0.189 4.147 4.340 -0.007 0.000 0.254 431 R C -0.730 175.494 176.300 -0.127 0.000 0.993 431 R CA 1.058 56.949 56.100 -0.347 0.000 0.670 431 R CB -1.949 28.049 30.300 -0.503 0.000 1.125 431 R HN 0.753 nan 8.270 nan 0.000 0.434 432 T N -1.934 112.584 114.554 -0.059 0.000 2.886 432 T HA 0.290 4.635 4.350 -0.007 0.000 0.330 432 T C -0.153 174.550 174.700 0.004 0.000 1.488 432 T CA -0.660 61.435 62.100 -0.008 0.000 1.054 432 T CB 1.907 70.795 68.868 0.033 0.000 1.348 432 T HN 0.284 nan 8.240 nan 0.000 0.489 433 Q N 0.952 120.758 119.800 0.010 0.000 2.281 433 Q HA 0.334 4.670 4.340 -0.007 0.000 0.215 433 Q C 0.586 176.598 176.000 0.021 0.000 0.867 433 Q CA -0.083 55.727 55.803 0.011 0.000 0.940 433 Q CB 1.225 29.966 28.738 0.004 0.000 1.111 433 Q HN 0.465 nan 8.270 nan 0.000 0.513 434 V N 2.147 122.079 119.914 0.031 0.000 2.555 434 V HA 0.160 4.276 4.120 -0.007 0.000 0.286 434 V C 0.187 176.309 176.094 0.047 0.000 1.044 434 V CA -0.397 61.926 62.300 0.038 0.000 1.026 434 V CB 1.131 32.982 31.823 0.047 0.000 0.981 434 V HN 0.402 nan 8.190 nan 0.000 0.480 435 S N 6.370 122.092 115.700 0.037 0.000 2.563 435 S HA 0.038 4.504 4.470 -0.007 0.000 0.284 435 S C 0.922 175.553 174.600 0.053 0.000 1.331 435 S CA 0.084 58.306 58.200 0.037 0.000 1.047 435 S CB 0.971 64.183 63.200 0.019 0.000 0.859 435 S HN 0.976 nan 8.310 nan 0.000 0.514 436 L N 2.130 123.389 121.223 0.059 0.000 2.013 436 L HA -0.115 4.221 4.340 -0.007 0.000 0.212 436 L C 2.538 179.422 176.870 0.024 0.000 1.073 436 L CA 2.289 57.175 54.840 0.076 0.000 0.753 436 L CB -1.109 40.995 42.059 0.075 0.000 0.890 436 L HN 1.006 nan 8.230 nan 0.000 0.432 437 K N -0.947 119.450 120.400 -0.006 0.000 2.032 437 K HA -0.218 4.098 4.320 -0.007 0.000 0.209 437 K C 1.762 178.331 176.600 -0.052 0.000 1.048 437 K CA 1.915 58.173 56.287 -0.048 0.000 0.927 437 K CB -0.228 32.247 32.500 -0.041 0.000 0.712 437 K HN 0.354 nan 8.250 nan 0.000 0.441 438 D N 0.685 121.077 120.400 -0.015 0.000 2.144 438 D HA -0.142 4.494 4.640 -0.007 0.000 0.199 438 D C 2.069 178.378 176.300 0.016 0.000 0.984 438 D CA 1.085 55.081 54.000 -0.006 0.000 0.834 438 D CB -0.094 40.711 40.800 0.008 0.000 0.955 438 D HN 0.394 nan 8.370 nan 0.000 0.465 439 Q N 0.088 119.924 119.800 0.060 0.000 2.030 439 Q HA -0.124 4.211 4.340 -0.007 0.000 0.204 439 Q C 2.468 178.511 176.000 0.072 0.000 0.986 439 Q CA 0.965 56.867 55.803 0.164 0.000 0.843 439 Q CB -0.065 28.869 28.738 0.326 0.000 0.904 439 Q HN 0.336 nan 8.270 nan 0.000 0.420 440 I N 0.669 121.125 120.570 -0.191 0.000 2.142 440 I HA -0.276 3.889 4.170 -0.007 0.000 0.240 440 I C 2.673 178.629 176.117 -0.267 0.000 1.078 440 I CA 1.672 62.679 61.300 -0.489 0.000 1.343 440 I CB -0.589 37.112 38.000 -0.498 0.000 1.046 440 I HN 0.375 nan 8.210 nan 0.000 0.405 441 T N -1.992 112.448 114.554 -0.190 0.000 2.915 441 T HA -0.129 4.216 4.350 -0.007 0.000 0.269 441 T C 1.897 176.558 174.700 -0.066 0.000 1.071 441 T CA 1.244 63.252 62.100 -0.154 0.000 1.132 441 T CB -0.573 68.220 68.868 -0.124 0.000 0.878 441 T HN 0.452 nan 8.240 nan 0.000 0.479 442 S N 0.910 116.602 115.700 -0.014 0.000 2.461 442 S HA 0.333 4.798 4.470 -0.007 0.000 0.228 442 S C 2.098 176.753 174.600 0.091 0.000 1.005 442 S CA 0.669 58.886 58.200 0.029 0.000 0.942 442 S CB -0.932 62.288 63.200 0.033 0.000 0.776 442 S HN 1.351 nan 8.310 nan 0.000 0.514 443 G N 0.352 109.258 108.800 0.177 0.000 2.148 443 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.254 443 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.254 443 G C 0.040 175.163 174.900 0.372 0.000 0.981 443 G CA 0.256 45.584 45.100 0.379 0.000 0.670 443 G HN 0.617 nan 8.290 nan 0.000 0.528 444 K N 0.558 121.112 120.400 0.258 0.000 2.150 444 K HA 0.470 4.785 4.320 -0.007 0.000 0.261 444 K C 0.458 177.111 176.600 0.089 0.000 1.127 444 K CA -0.216 56.088 56.287 0.029 0.000 0.989 444 K CB -0.705 31.797 32.500 0.004 0.000 1.475 444 K HN 0.660 nan 8.250 nan 0.000 0.391 445 Y N -0.732 119.592 120.300 0.040 0.000 2.314 445 Y HA 0.347 4.893 4.550 -0.006 0.000 0.334 445 Y C 0.588 176.437 175.900 -0.085 0.000 1.266 445 Y CA -1.682 56.180 58.100 -0.396 0.000 1.391 445 Y CB 0.354 38.368 38.460 -0.743 0.000 1.306 445 Y HN 0.365 nan 8.280 nan 0.000 0.558 446 N N 2.381 121.150 118.700 0.115 0.000 2.402 446 N HA 0.007 4.743 4.740 -0.007 0.000 0.259 446 N C -1.775 174.098 175.510 0.604 0.000 1.167 446 N CA -0.304 52.922 53.050 0.294 0.000 0.949 446 N CB -0.608 38.053 38.487 0.290 0.000 1.212 446 N HN 0.635 nan 8.380 nan 0.000 0.493 447 F N 5.321 125.461 119.950 0.316 0.000 2.390 447 F HA 0.451 4.977 4.527 -0.002 0.000 0.361 447 F C -0.192 175.777 175.800 0.282 0.000 1.124 447 F CA -1.055 57.150 58.000 0.341 0.000 1.149 447 F CB 0.357 39.439 39.000 0.136 0.000 1.160 447 F HN 0.354 nan 8.300 nan 0.000 0.501 448 I N 9.966 130.464 120.570 -0.120 0.000 2.347 448 I HA 0.216 4.382 4.170 -0.007 0.000 0.283 448 I C -1.702 174.194 176.117 -0.367 0.000 1.058 448 I CA -1.810 59.365 61.300 -0.209 0.000 1.202 448 I CB 1.092 38.955 38.000 -0.229 0.000 1.386 448 I HN 0.469 nan 8.210 nan 0.000 0.475 449 P HA -0.196 nan 4.420 nan 0.000 0.216 449 P C 1.123 178.360 177.300 -0.106 0.000 1.150 449 P CA 1.385 64.309 63.100 -0.293 0.000 0.843 449 P CB 0.330 32.010 31.700 -0.034 0.000 0.787 450 E N -0.696 119.445 120.200 -0.099 0.000 2.049 450 E HA -0.156 4.190 4.350 -0.007 0.000 0.198 450 E C 2.016 178.562 176.600 -0.090 0.000 1.007 450 E CA 1.364 57.718 56.400 -0.076 0.000 0.809 450 E CB -1.307 28.342 29.700 -0.086 0.000 0.749 450 E HN 0.038 nan 8.360 nan 0.000 0.450 451 V N -0.513 119.321 119.914 -0.133 0.000 2.358 451 V HA -0.217 3.899 4.120 -0.007 0.000 0.246 451 V C 1.708 177.651 176.094 -0.251 0.000 1.047 451 V CA 1.771 63.949 62.300 -0.204 0.000 1.035 451 V CB -0.569 31.110 31.823 -0.239 0.000 0.658 451 V HN 0.401 nan 8.190 nan 0.000 0.452 452 W N -0.097 121.083 121.300 -0.200 0.000 2.678 452 W HA 0.209 4.868 4.660 -0.001 0.000 0.256 452 W C 2.469 178.938 176.519 -0.085 0.000 1.280 452 W CA 0.753 57.998 57.345 -0.166 0.000 1.345 452 W CB -0.434 28.914 29.460 -0.187 0.000 1.118 452 W HN 0.176 nan 8.180 nan 0.000 0.629 453 A N 0.607 123.486 122.820 0.099 0.000 1.948 453 A HA -0.238 4.078 4.320 -0.007 0.000 0.220 453 A C 1.712 179.317 177.584 0.035 0.000 1.177 453 A CA 2.174 54.253 52.037 0.070 0.000 0.636 453 A CB -0.783 18.234 19.000 0.028 0.000 0.815 453 A HN 0.220 nan 8.150 nan 0.000 0.449 454 E N -1.279 118.910 120.200 -0.018 0.000 2.347 454 E HA 0.091 4.436 4.350 -0.007 0.000 0.196 454 E C 0.406 176.987 176.600 -0.032 0.000 1.008 454 E CA 0.605 56.980 56.400 -0.042 0.000 0.852 454 E CB -0.337 29.308 29.700 -0.090 0.000 0.783 454 E HN 0.439 nan 8.360 nan 0.000 0.505 455 V N 1.985 121.895 119.914 -0.007 0.000 2.532 455 V HA 0.335 4.450 4.120 -0.007 0.000 0.295 455 V C 0.548 176.677 176.094 0.057 0.000 1.041 455 V CA -0.639 61.663 62.300 0.003 0.000 0.926 455 V CB 1.756 33.561 31.823 -0.030 0.000 0.992 455 V HN 0.435 nan 8.190 nan 0.000 0.457 456 S N 3.009 118.737 115.700 0.047 0.000 2.566 456 S HA 0.168 4.634 4.470 -0.007 0.000 0.280 456 S C 1.262 175.876 174.600 0.023 0.000 1.343 456 S CA 0.553 58.788 58.200 0.059 0.000 1.036 456 S CB 1.060 64.334 63.200 0.122 0.000 0.866 456 S HN 1.048 nan 8.310 nan 0.000 0.526 457 E N 1.953 122.171 120.200 0.030 0.000 2.208 457 E HA -0.066 4.280 4.350 -0.007 0.000 0.193 457 E C 1.832 178.419 176.600 -0.021 0.000 0.988 457 E CA 1.485 57.884 56.400 -0.001 0.000 0.828 457 E CB -0.716 28.990 29.700 0.010 0.000 0.763 457 E HN 0.854 nan 8.360 nan 0.000 0.478 458 K N -0.238 120.184 120.400 0.036 0.000 2.026 458 K HA 0.037 4.352 4.320 -0.007 0.000 0.208 458 K C 2.653 179.173 176.600 -0.134 0.000 1.048 458 K CA 1.028 57.385 56.287 0.117 0.000 0.929 458 K CB -0.224 32.459 32.500 0.305 0.000 0.713 458 K HN 0.352 nan 8.250 nan 0.000 0.439 459 A N 1.422 123.919 122.820 -0.538 0.000 1.865 459 A HA -0.187 4.128 4.320 -0.007 0.000 0.217 459 A C 2.099 179.266 177.584 -0.695 0.000 1.191 459 A CA 1.395 52.693 52.037 -1.232 0.000 0.623 459 A CB -0.675 17.673 19.000 -1.086 0.000 0.826 459 A HN 0.263 nan 8.150 nan 0.000 0.444 460 L N 0.407 121.403 121.223 -0.377 0.000 2.083 460 L HA -0.169 4.167 4.340 -0.007 0.000 0.209 460 L C 1.898 178.533 176.870 -0.393 0.000 1.083 460 L CA 2.811 57.420 54.840 -0.385 0.000 0.752 460 L CB -0.813 41.057 42.059 -0.315 0.000 0.899 460 L HN 0.533 nan 8.230 nan 0.000 0.433 461 D N -1.150 119.090 120.400 -0.266 0.000 2.123 461 D HA -0.248 4.387 4.640 -0.007 0.000 0.196 461 D C 2.127 178.238 176.300 -0.315 0.000 0.992 461 D CA 1.409 55.298 54.000 -0.184 0.000 0.833 461 D CB -0.112 40.707 40.800 0.030 0.000 0.954 461 D HN 0.311 nan 8.370 nan 0.000 0.455 462 L N -0.089 120.819 121.223 -0.525 0.000 2.056 462 L HA -0.078 4.258 4.340 -0.007 0.000 0.207 462 L C 2.218 178.784 176.870 -0.507 0.000 1.078 462 L CA 1.280 55.677 54.840 -0.739 0.000 0.749 462 L CB -0.629 40.949 42.059 -0.802 0.000 0.901 462 L HN 0.027 nan 8.230 nan 0.000 0.433 463 V N 0.092 119.706 119.914 -0.500 0.000 2.282 463 V HA -0.370 3.745 4.120 -0.007 0.000 0.249 463 V C 2.613 178.474 176.094 -0.389 0.000 1.057 463 V CA 2.310 64.350 62.300 -0.433 0.000 1.032 463 V CB -0.784 30.766 31.823 -0.455 0.000 0.645 463 V HN 0.490 nan 8.190 nan 0.000 0.447 464 K N -0.137 120.028 120.400 -0.390 0.000 2.152 464 K HA -0.209 4.106 4.320 -0.007 0.000 0.206 464 K C 2.145 178.603 176.600 -0.236 0.000 1.048 464 K CA 1.461 57.581 56.287 -0.278 0.000 0.933 464 K CB -0.215 32.149 32.500 -0.226 0.000 0.721 464 K HN 0.410 nan 8.250 nan 0.000 0.447 465 K N 0.456 120.635 120.400 -0.369 0.000 2.366 465 K HA 0.033 4.348 4.320 -0.007 0.000 0.198 465 K C 1.761 178.214 176.600 -0.245 0.000 1.044 465 K CA 0.475 56.471 56.287 -0.486 0.000 0.973 465 K CB 0.229 31.980 32.500 -1.247 0.000 0.767 465 K HN 0.063 nan 8.250 nan 0.000 0.475 466 L N 0.053 121.173 121.223 -0.171 0.000 2.298 466 L HA 0.065 4.400 4.340 -0.007 0.000 0.209 466 L C 0.917 177.764 176.870 -0.040 0.000 1.084 466 L CA 0.343 55.175 54.840 -0.013 0.000 0.816 466 L CB 0.184 42.231 42.059 -0.019 0.000 0.967 466 L HN 0.075 nan 8.230 nan 0.000 0.460 467 L N 1.047 122.164 121.223 -0.175 0.000 2.955 467 L HA 0.166 4.502 4.340 -0.007 0.000 0.238 467 L C -0.432 176.560 176.870 0.204 0.000 1.359 467 L CA -0.376 54.300 54.840 -0.272 0.000 1.214 467 L CB -0.014 41.817 42.059 -0.380 0.000 1.600 467 L HN -0.062 nan 8.230 nan 0.000 0.442 468 V N 0.105 120.198 119.914 0.299 0.000 2.439 468 V HA 0.086 4.201 4.120 -0.007 0.000 0.282 468 V C 1.292 177.613 176.094 0.378 0.000 1.039 468 V CA -0.153 62.319 62.300 0.288 0.000 0.913 468 V CB 2.238 34.166 31.823 0.176 0.000 0.983 468 V HN 0.158 nan 8.190 nan 0.000 0.460 469 V N 2.622 122.694 119.914 0.264 0.000 2.427 469 V HA -0.085 4.031 4.120 -0.007 0.000 0.248 469 V C 1.119 177.228 176.094 0.025 0.000 1.051 469 V CA 1.492 63.858 62.300 0.110 0.000 1.048 469 V CB -0.243 31.614 31.823 0.058 0.000 0.666 469 V HN 1.004 nan 8.190 nan 0.000 0.456 470 D N 0.281 120.710 120.400 0.048 0.000 2.338 470 D HA 0.091 4.727 4.640 -0.007 0.000 0.255 470 D C -1.552 174.768 176.300 0.033 0.000 1.237 470 D CA -2.248 51.758 54.000 0.010 0.000 0.883 470 D CB 1.648 42.450 40.800 0.004 0.000 1.087 470 D HN 0.131 nan 8.370 nan 0.000 0.485 471 P HA -0.103 nan 4.420 nan 0.000 0.220 471 P C 0.846 178.176 177.300 0.050 0.000 1.148 471 P CA 1.106 64.243 63.100 0.062 0.000 0.803 471 P CB 0.297 32.021 31.700 0.041 0.000 0.782 472 K N -0.514 119.790 120.400 -0.159 0.000 2.228 472 K HA 0.096 4.412 4.320 -0.007 0.000 0.202 472 K C 2.035 178.617 176.600 -0.029 0.000 1.051 472 K CA 1.162 57.238 56.287 -0.352 0.000 0.960 472 K CB -0.284 31.883 32.500 -0.554 0.000 0.743 472 K HN 0.053 nan 8.250 nan 0.000 0.458 473 A N 1.407 124.246 122.820 0.031 0.000 2.081 473 A HA -0.014 4.302 4.320 -0.007 0.000 0.214 473 A C 1.057 178.761 177.584 0.199 0.000 1.158 473 A CA -0.058 52.044 52.037 0.108 0.000 0.724 473 A CB -0.146 18.902 19.000 0.081 0.000 0.826 473 A HN 0.140 nan 8.150 nan 0.000 0.463 474 R N -0.327 120.300 120.500 0.212 0.000 2.640 474 R HA 0.070 4.406 4.340 -0.007 0.000 0.270 474 R C -0.965 175.563 176.300 0.380 0.000 1.024 474 R CA -0.317 55.952 56.100 0.282 0.000 1.085 474 R CB -0.051 30.421 30.300 0.286 0.000 0.963 474 R HN 0.185 nan 8.270 nan 0.000 0.426 475 F N 2.782 122.820 119.950 0.147 0.000 2.623 475 F HA -0.067 4.456 4.527 -0.007 0.000 0.383 475 F C 1.114 177.010 175.800 0.160 0.000 1.077 475 F CA 0.550 58.636 58.000 0.145 0.000 1.268 475 F CB 0.365 39.444 39.000 0.132 0.000 1.053 475 F HN 0.579 nan 8.300 nan 0.000 0.571 476 T N -0.658 113.976 114.554 0.134 0.000 2.788 476 T HA 0.202 4.548 4.350 -0.007 0.000 0.280 476 T C 1.452 176.213 174.700 0.102 0.000 0.984 476 T CA 0.003 62.173 62.100 0.117 0.000 0.972 476 T CB 0.832 69.729 68.868 0.048 0.000 1.039 476 T HN 0.663 nan 8.240 nan 0.000 0.530 477 T N -1.344 113.274 114.554 0.108 0.000 2.788 477 T HA -0.119 4.227 4.350 -0.007 0.000 0.268 477 T C 1.562 176.279 174.700 0.028 0.000 1.044 477 T CA 1.367 63.502 62.100 0.057 0.000 1.139 477 T CB -0.644 68.215 68.868 -0.015 0.000 0.867 477 T HN 0.672 nan 8.240 nan 0.000 0.454 478 E N 1.499 121.700 120.200 0.003 0.000 2.051 478 E HA -0.061 4.285 4.350 -0.007 0.000 0.192 478 E C 2.384 178.946 176.600 -0.064 0.000 0.991 478 E CA 1.348 57.739 56.400 -0.015 0.000 0.799 478 E CB -0.270 29.418 29.700 -0.020 0.000 0.748 478 E HN 0.700 nan 8.360 nan 0.000 0.449 479 E N 0.200 120.279 120.200 -0.202 0.000 2.077 479 E HA -0.193 4.153 4.350 -0.007 0.000 0.193 479 E C 2.068 178.505 176.600 -0.271 0.000 0.989 479 E CA 0.972 57.068 56.400 -0.507 0.000 0.800 479 E CB -0.191 28.757 29.700 -1.253 0.000 0.746 479 E HN 0.278 nan 8.360 nan 0.000 0.452 480 A N 1.075 123.910 122.820 0.026 0.000 1.933 480 A HA -0.160 4.155 4.320 -0.007 0.000 0.218 480 A C 2.152 179.935 177.584 0.330 0.000 1.175 480 A CA 1.101 53.370 52.037 0.387 0.000 0.628 480 A CB -0.562 18.675 19.000 0.395 0.000 0.814 480 A HN 0.146 nan 8.150 nan 0.000 0.444 481 L N -1.210 120.130 121.223 0.195 0.000 2.291 481 L HA -0.070 4.266 4.340 -0.007 0.000 0.214 481 L C 2.369 179.351 176.870 0.187 0.000 1.120 481 L CA 0.809 55.769 54.840 0.199 0.000 0.799 481 L CB -0.201 41.940 42.059 0.136 0.000 0.925 481 L HN 0.331 nan 8.230 nan 0.000 0.446 482 R N -1.910 118.682 120.500 0.154 0.000 2.317 482 R HA 0.059 4.395 4.340 -0.007 0.000 0.208 482 R C 0.594 177.008 176.300 0.190 0.000 0.914 482 R CA -0.181 55.994 56.100 0.125 0.000 1.060 482 R CB -0.130 30.203 30.300 0.054 0.000 1.015 482 R HN 0.266 nan 8.270 nan 0.000 0.498 483 H N 2.105 121.303 119.070 0.215 0.000 2.815 483 H HA 0.039 4.589 4.556 -0.009 0.000 0.350 483 H C -1.715 173.746 175.328 0.220 0.000 1.080 483 H CA -1.500 54.718 56.048 0.284 0.000 1.433 483 H CB 1.615 31.628 29.762 0.417 0.000 1.432 483 H HN -0.206 nan 8.280 nan 0.000 0.592 484 P HA -0.182 nan 4.420 nan 0.000 0.217 484 P C 1.268 178.705 177.300 0.229 0.000 1.148 484 P CA 1.273 64.372 63.100 -0.000 0.000 0.834 484 P CB -0.183 31.444 31.700 -0.122 0.000 0.783 485 W N -0.315 121.186 121.300 0.334 0.000 2.421 485 W HA -0.052 4.605 4.660 -0.006 0.000 0.270 485 W C 1.438 178.049 176.519 0.153 0.000 1.233 485 W CA 1.204 58.696 57.345 0.245 0.000 1.226 485 W CB -0.646 28.967 29.460 0.254 0.000 1.121 485 W HN -0.138 nan 8.180 nan 0.000 0.579 486 L N 0.422 121.746 121.223 0.168 0.000 2.616 486 L HA 0.107 4.443 4.340 -0.007 0.000 0.229 486 L C 0.937 177.741 176.870 -0.111 0.000 1.110 486 L CA 0.176 54.983 54.840 -0.056 0.000 0.884 486 L CB -0.305 41.832 42.059 0.130 0.000 1.115 486 L HN -0.329 nan 8.230 nan 0.000 0.481 487 Q N 1.319 121.099 119.800 -0.033 0.000 2.641 487 Q HA 0.104 4.440 4.340 -0.007 0.000 0.225 487 Q C -0.619 175.322 176.000 -0.098 0.000 1.309 487 Q CA 0.335 56.106 55.803 -0.053 0.000 0.935 487 Q CB -0.272 28.462 28.738 -0.006 0.000 1.557 487 Q HN 0.061 nan 8.270 nan 0.000 0.563 488 D N 1.107 121.408 120.400 -0.166 0.000 2.364 488 D HA 0.092 4.728 4.640 -0.007 0.000 0.251 488 D C 0.314 176.514 176.300 -0.166 0.000 1.282 488 D CA -0.281 53.613 54.000 -0.175 0.000 0.927 488 D CB 0.820 41.465 40.800 -0.258 0.000 1.267 488 D HN 0.049 nan 8.370 nan 0.000 0.531 489 E N 1.231 121.367 120.200 -0.105 0.000 2.204 489 E HA -0.114 4.232 4.350 -0.007 0.000 0.195 489 E C 0.960 177.518 176.600 -0.069 0.000 0.990 489 E CA 1.019 57.372 56.400 -0.080 0.000 0.821 489 E CB 0.347 30.019 29.700 -0.046 0.000 0.750 489 E HN 0.430 nan 8.360 nan 0.000 0.477 490 D N -0.520 119.836 120.400 -0.072 0.000 2.084 490 D HA -0.165 4.470 4.640 -0.007 0.000 0.196 490 D C 1.793 178.057 176.300 -0.061 0.000 0.985 490 D CA 0.912 54.879 54.000 -0.056 0.000 0.826 490 D CB -0.314 40.453 40.800 -0.054 0.000 0.978 490 D HN 0.189 nan 8.370 nan 0.000 0.456 491 M N 0.983 120.518 119.600 -0.109 0.000 2.082 491 M HA -0.223 4.252 4.480 -0.007 0.000 0.258 491 M C 1.697 177.954 176.300 -0.073 0.000 1.069 491 M CA 1.670 56.900 55.300 -0.117 0.000 1.102 491 M CB -0.344 32.118 32.600 -0.230 0.000 1.336 491 M HN -0.115 nan 8.290 nan 0.000 0.404 492 K N -0.867 119.448 120.400 -0.142 0.000 2.057 492 K HA -0.182 4.133 4.320 -0.007 0.000 0.207 492 K C 2.248 178.907 176.600 0.099 0.000 1.049 492 K CA 1.866 58.126 56.287 -0.046 0.000 0.931 492 K CB -0.268 32.161 32.500 -0.118 0.000 0.714 492 K HN 0.275 nan 8.250 nan 0.000 0.440 493 R N 1.545 122.064 120.500 0.032 0.000 2.083 493 R HA -0.129 4.207 4.340 -0.007 0.000 0.237 493 R C 2.051 178.378 176.300 0.045 0.000 1.137 493 R CA 2.044 58.163 56.100 0.031 0.000 0.951 493 R CB -0.413 29.890 30.300 0.004 0.000 0.851 493 R HN 0.276 nan 8.270 nan 0.000 0.434 494 K N -1.143 119.292 120.400 0.058 0.000 2.063 494 K HA -0.156 4.159 4.320 -0.007 0.000 0.208 494 K C 2.055 178.735 176.600 0.133 0.000 1.048 494 K CA 2.261 58.593 56.287 0.075 0.000 0.928 494 K CB -0.470 32.072 32.500 0.071 0.000 0.713 494 K HN 0.468 nan 8.250 nan 0.000 0.442 495 F N 1.428 121.413 119.950 0.059 0.000 2.075 495 F HA -0.262 4.261 4.527 -0.007 0.000 0.297 495 F C 2.320 178.161 175.800 0.069 0.000 1.113 495 F CA 1.220 59.282 58.000 0.102 0.000 1.218 495 F CB -0.058 39.071 39.000 0.216 0.000 0.984 495 F HN 0.058 nan 8.300 nan 0.000 0.472 496 Q N 0.705 120.416 119.800 -0.148 0.000 2.135 496 Q HA -0.219 4.117 4.340 -0.007 0.000 0.204 496 Q C 1.818 177.696 176.000 -0.203 0.000 0.981 496 Q CA 1.834 57.480 55.803 -0.263 0.000 0.856 496 Q CB -0.766 27.931 28.738 -0.067 0.000 0.902 496 Q HN 0.528 nan 8.270 nan 0.000 0.425 497 D N 0.249 120.588 120.400 -0.101 0.000 2.097 497 D HA -0.091 4.545 4.640 -0.007 0.000 0.195 497 D C 2.164 178.411 176.300 -0.089 0.000 0.989 497 D CA 0.683 54.641 54.000 -0.071 0.000 0.827 497 D CB -0.233 40.551 40.800 -0.025 0.000 0.966 497 D HN 0.187 nan 8.370 nan 0.000 0.456 498 L N 0.324 121.496 121.223 -0.086 0.000 2.083 498 L HA -0.139 4.196 4.340 -0.007 0.000 0.209 498 L C 2.592 179.379 176.870 -0.138 0.000 1.083 498 L CA 0.531 55.331 54.840 -0.067 0.000 0.752 498 L CB -0.280 41.785 42.059 0.012 0.000 0.899 498 L HN 0.069 nan 8.230 nan 0.000 0.433 499 L N -0.443 120.606 121.223 -0.291 0.000 1.989 499 L HA -0.275 4.061 4.340 -0.007 0.000 0.211 499 L C 2.944 179.704 176.870 -0.184 0.000 1.071 499 L CA 2.007 56.660 54.840 -0.313 0.000 0.749 499 L CB -0.546 41.202 42.059 -0.518 0.000 0.890 499 L HN 0.464 nan 8.230 nan 0.000 0.431 500 S N -0.987 114.616 115.700 -0.161 0.000 2.368 500 S HA -0.282 4.183 4.470 -0.007 0.000 0.225 500 S C 1.818 176.374 174.600 -0.074 0.000 1.030 500 S CA 1.499 59.636 58.200 -0.105 0.000 0.999 500 S CB -0.437 62.711 63.200 -0.087 0.000 0.844 500 S HN 0.521 nan 8.310 nan 0.000 0.459 501 E N 1.430 121.589 120.200 -0.067 0.000 2.058 501 E HA -0.269 4.077 4.350 -0.007 0.000 0.194 501 E C 2.221 178.798 176.600 -0.039 0.000 0.997 501 E CA 1.448 57.822 56.400 -0.043 0.000 0.801 501 E CB -0.414 29.267 29.700 -0.031 0.000 0.746 501 E HN 0.787 nan 8.360 nan 0.000 0.450 502 E N -0.132 120.039 120.200 -0.049 0.000 2.209 502 E HA -0.214 4.131 4.350 -0.007 0.000 0.196 502 E C 1.428 178.004 176.600 -0.041 0.000 0.993 502 E CA 1.165 57.541 56.400 -0.039 0.000 0.819 502 E CB 0.034 29.707 29.700 -0.046 0.000 0.745 502 E HN 0.268 nan 8.360 nan 0.000 0.477 503 N N 0.376 119.044 118.700 -0.053 0.000 2.392 503 N HA -0.034 4.701 4.740 -0.007 0.000 0.177 503 N C 1.198 176.686 175.510 -0.037 0.000 1.066 503 N CA 0.307 53.327 53.050 -0.049 0.000 0.895 503 N CB 0.100 38.547 38.487 -0.066 0.000 0.988 503 N HN 0.268 nan 8.380 nan 0.000 0.457 504 E N 0.561 120.741 120.200 -0.033 0.000 2.147 504 E HA -0.111 4.235 4.350 -0.007 0.000 0.199 504 E C 1.253 177.842 176.600 -0.018 0.000 1.005 504 E CA 1.078 57.463 56.400 -0.025 0.000 0.810 504 E CB 0.007 29.694 29.700 -0.022 0.000 0.736 504 E HN 0.135 nan 8.360 nan 0.000 0.460 505 S N -0.578 115.112 115.700 -0.015 0.000 2.515 505 S HA -0.066 4.400 4.470 -0.007 0.000 0.231 505 S C 1.745 176.339 174.600 -0.010 0.000 0.987 505 S CA 1.334 59.529 58.200 -0.009 0.000 0.936 505 S CB 0.082 63.279 63.200 -0.005 0.000 0.766 505 S HN 0.458 nan 8.310 nan 0.000 0.528 506 T N -1.715 112.830 114.554 -0.015 0.000 3.043 506 T HA 0.513 4.859 4.350 -0.007 0.000 0.272 506 T C 0.390 175.080 174.700 -0.017 0.000 0.990 506 T CA 0.043 62.134 62.100 -0.014 0.000 0.897 506 T CB 0.229 69.087 68.868 -0.016 0.000 1.111 506 T HN 0.164 nan 8.240 nan 0.000 0.529 507 A N 2.733 125.541 122.820 -0.020 0.000 2.444 507 A HA 0.619 4.935 4.320 -0.007 0.000 0.273 507 A C 0.355 177.929 177.584 -0.016 0.000 1.136 507 A CA -0.574 51.450 52.037 -0.021 0.000 0.799 507 A CB -0.393 18.593 19.000 -0.024 0.000 1.081 507 A HN 0.647 nan 8.150 nan 0.000 0.509 508 L N 3.558 124.772 121.223 -0.015 0.000 2.456 508 L HA 0.440 4.776 4.340 -0.007 0.000 0.257 508 L C -1.521 175.342 176.870 -0.012 0.000 1.162 508 L CA -1.860 52.973 54.840 -0.012 0.000 0.808 508 L CB -0.251 41.802 42.059 -0.010 0.000 1.136 508 L HN 0.507 nan 8.230 nan 0.000 0.466 509 P HA 0.167 nan 4.420 nan 0.000 0.272 509 P C -1.426 175.869 177.300 -0.009 0.000 1.240 509 P CA -0.368 62.726 63.100 -0.009 0.000 0.791 509 P CB 0.797 32.492 31.700 -0.007 0.000 0.978 510 Q N -1.580 118.215 119.800 -0.009 0.000 2.648 510 Q HA 0.452 4.788 4.340 -0.007 0.000 0.300 510 Q C -1.280 174.716 176.000 -0.007 0.000 0.954 510 Q CA -1.198 54.600 55.803 -0.008 0.000 0.757 510 Q CB 0.684 29.416 28.738 -0.009 0.000 1.482 510 Q HN 0.074 nan 8.270 nan 0.000 0.437 511 V N 1.538 121.448 119.914 -0.006 0.000 2.493 511 V HA 0.206 4.322 4.120 -0.007 0.000 0.292 511 V C 1.399 177.490 176.094 -0.005 0.000 1.016 511 V CA 0.679 62.976 62.300 -0.005 0.000 1.097 511 V CB -0.514 31.307 31.823 -0.004 0.000 0.947 511 V HN 0.658 nan 8.190 nan 0.000 0.479 512 L N 0.000 121.220 121.223 -0.005 0.000 2.949 512 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 512 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 512 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 512 L HN 0.000 nan 8.230 nan 0.000 0.502