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 3gws_1_X DATA FIRST_RESID 202 DATA SEQUENCE EELQKSIGHK PEPTDEEWEL IKTVTEAHVA TNAQGSHWKQ KRKFLPEDIG DATA SEQUENCE XXXXXXXXXX XXVDLEAFSH FTKIITPAIT RVVDFAKKLP MFXELPCEDQ DATA SEQUENCE IILLKGCCME IMSLRAAVRY DPESETLTLN GEMAVTRGQL KNGGLGVVSD DATA SEQUENCE AIFDLGMSLS SFNLDDTEVA LLQAVLLMSS DRPGLAXVER IEKYQDSFLL DATA SEQUENCE AFEHYINYRK HHVTHFWPKL LMKVTDLRMI GAXHASRFLH MKVECPTELF DATA SEQUENCE PPLFLEVFE 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 202 E HA 0.000 nan 4.350 nan 0.000 0.291 202 E C 0.000 176.628 176.600 0.047 0.000 1.382 202 E CA 0.000 56.426 56.400 0.044 0.000 0.976 202 E CB 0.000 29.739 29.700 0.065 0.000 0.812 203 E N 0.492 120.717 120.200 0.042 0.000 2.118 203 E HA -0.196 4.161 4.350 0.013 0.000 0.195 203 E C 1.858 178.482 176.600 0.041 0.000 0.992 203 E CA 1.544 57.969 56.400 0.042 0.000 0.804 203 E CB -0.010 29.712 29.700 0.036 0.000 0.741 203 E HN 0.265 nan 8.360 nan 0.000 0.458 204 L N 1.090 122.334 121.223 0.035 0.000 2.072 204 L HA -0.150 4.198 4.340 0.013 0.000 0.205 204 L C 2.400 179.299 176.870 0.048 0.000 1.079 204 L CA 1.804 56.665 54.840 0.035 0.000 0.752 204 L CB -0.567 41.507 42.059 0.025 0.000 0.906 204 L HN 0.174 nan 8.230 nan 0.000 0.436 205 Q N -0.512 119.316 119.800 0.046 0.000 2.084 205 Q HA -0.254 4.094 4.340 0.013 0.000 0.202 205 Q C 2.280 178.340 176.000 0.100 0.000 0.978 205 Q CA 2.506 58.348 55.803 0.064 0.000 0.844 205 Q CB -0.026 28.728 28.738 0.027 0.000 0.898 205 Q HN 0.548 nan 8.270 nan 0.000 0.426 206 K N -0.108 120.336 120.400 0.075 0.000 2.097 206 K HA -0.078 4.249 4.320 0.013 0.000 0.205 206 K C 1.961 178.596 176.600 0.059 0.000 1.050 206 K CA 1.475 57.804 56.287 0.070 0.000 0.938 206 K CB -1.024 31.514 32.500 0.062 0.000 0.718 206 K HN 0.218 nan 8.250 nan 0.000 0.442 207 S N 0.469 116.203 115.700 0.055 0.000 2.353 207 S HA -0.101 4.377 4.470 0.013 0.000 0.222 207 S C 1.996 176.621 174.600 0.042 0.000 1.035 207 S CA 1.535 59.762 58.200 0.045 0.000 1.025 207 S CB -0.395 62.830 63.200 0.041 0.000 0.902 207 S HN 0.529 nan 8.310 nan 0.000 0.440 208 I N 0.529 121.139 120.570 0.067 0.000 2.530 208 I HA -0.107 4.070 4.170 0.013 0.000 0.257 208 I C 1.791 177.903 176.117 -0.007 0.000 1.179 208 I CA 0.960 62.301 61.300 0.070 0.000 1.440 208 I CB -0.431 37.678 38.000 0.182 0.000 1.087 208 I HN 0.547 nan 8.210 nan 0.000 0.440 209 G N -0.184 108.614 108.800 -0.003 0.000 2.168 209 G HA2 -0.209 3.758 3.960 0.013 0.000 0.197 209 G HA3 -0.209 3.758 3.960 0.013 0.000 0.197 209 G C 0.013 174.836 174.900 -0.128 0.000 0.997 209 G CA -0.491 44.567 45.100 -0.071 0.000 0.658 209 G HN 0.449 nan 8.290 nan 0.000 0.513 210 H N 0.935 120.007 119.070 0.003 0.000 2.582 210 H HA 0.538 5.102 4.556 0.013 0.000 0.345 210 H C 0.169 175.495 175.328 -0.003 0.000 1.104 210 H CA 0.181 56.228 56.048 -0.003 0.000 1.390 210 H CB 0.845 30.603 29.762 -0.007 0.000 1.461 210 H HN -0.089 nan 8.280 nan 0.000 0.551 211 K N 4.723 125.189 120.400 0.109 0.000 2.354 211 K HA 0.253 4.581 4.320 0.013 0.000 0.257 211 K C -2.650 173.975 176.600 0.040 0.000 1.062 211 K CA -2.209 54.115 56.287 0.061 0.000 0.971 211 K CB 0.712 33.234 32.500 0.037 0.000 1.305 211 K HN 0.465 nan 8.250 nan 0.000 0.449 212 P HA 0.054 nan 4.420 nan 0.000 0.264 212 P C -0.258 176.911 177.300 -0.219 0.000 1.193 212 P CA 0.188 63.194 63.100 -0.155 0.000 0.763 212 P CB 0.724 32.253 31.700 -0.285 0.000 0.810 213 E N 4.089 124.182 120.200 -0.178 0.000 2.254 213 E HA 0.362 4.720 4.350 0.013 0.000 0.261 213 E C -2.215 174.223 176.600 -0.269 0.000 1.051 213 E CA -2.262 54.077 56.400 -0.101 0.000 0.902 213 E CB -0.058 29.702 29.700 0.101 0.000 1.168 213 E HN 0.331 nan 8.360 nan 0.000 0.423 214 P HA -0.061 nan 4.420 nan 0.000 0.266 214 P C -0.394 176.720 177.300 -0.310 0.000 1.195 214 P CA 0.134 62.934 63.100 -0.500 0.000 0.768 214 P CB 0.271 31.135 31.700 -1.393 0.000 0.838 215 T N -1.115 113.340 114.554 -0.165 0.000 2.766 215 T HA 0.090 4.447 4.350 0.013 0.000 0.295 215 T C 0.892 175.649 174.700 0.096 0.000 1.024 215 T CA -0.341 61.749 62.100 -0.017 0.000 1.018 215 T CB 0.347 69.212 68.868 -0.005 0.000 1.002 215 T HN 0.227 nan 8.240 nan 0.000 0.532 216 D N -0.204 120.297 120.400 0.169 0.000 2.178 216 D HA -0.098 4.550 4.640 0.013 0.000 0.201 216 D C 1.852 178.249 176.300 0.161 0.000 0.980 216 D CA 1.208 55.342 54.000 0.224 0.000 0.842 216 D CB -0.208 40.669 40.800 0.129 0.000 0.948 216 D HN 0.835 nan 8.370 nan 0.000 0.472 217 E N 0.586 120.836 120.200 0.083 0.000 2.077 217 E HA -0.173 4.184 4.350 0.013 0.000 0.193 217 E C 1.643 178.262 176.600 0.033 0.000 0.989 217 E CA 0.852 57.280 56.400 0.047 0.000 0.800 217 E CB 0.151 29.863 29.700 0.020 0.000 0.746 217 E HN 0.314 nan 8.360 nan 0.000 0.452 218 E N -0.682 119.517 120.200 -0.003 0.000 2.208 218 E HA -0.155 4.202 4.350 0.013 0.000 0.193 218 E C 1.658 178.220 176.600 -0.063 0.000 0.988 218 E CA 0.698 57.057 56.400 -0.068 0.000 0.828 218 E CB -0.105 29.526 29.700 -0.115 0.000 0.763 218 E HN 0.431 nan 8.360 nan 0.000 0.478 219 W N 1.561 122.871 121.300 0.017 0.000 2.402 219 W HA -0.113 4.554 4.660 0.012 0.000 0.286 219 W C 2.135 178.651 176.519 -0.004 0.000 1.221 219 W CA 0.503 57.849 57.345 0.002 0.000 1.257 219 W CB 0.150 29.599 29.460 -0.017 0.000 1.120 219 W HN 0.098 nan 8.180 nan 0.000 0.551 220 E N 0.003 120.333 120.200 0.217 0.000 2.031 220 E HA -0.257 4.101 4.350 0.013 0.000 0.193 220 E C 2.046 178.696 176.600 0.083 0.000 0.994 220 E CA 1.375 57.847 56.400 0.121 0.000 0.800 220 E CB -0.568 29.176 29.700 0.073 0.000 0.752 220 E HN 0.112 nan 8.360 nan 0.000 0.447 221 L N 1.241 122.492 121.223 0.047 0.000 2.042 221 L HA -0.187 4.161 4.340 0.013 0.000 0.210 221 L C 2.067 178.978 176.870 0.067 0.000 1.076 221 L CA 1.519 56.371 54.840 0.020 0.000 0.749 221 L CB -0.298 41.729 42.059 -0.054 0.000 0.893 221 L HN 0.135 nan 8.230 nan 0.000 0.432 222 I N -0.753 119.855 120.570 0.063 0.000 2.226 222 I HA -0.315 3.863 4.170 0.013 0.000 0.245 222 I C 2.554 178.717 176.117 0.077 0.000 1.100 222 I CA 1.477 62.802 61.300 0.041 0.000 1.374 222 I CB -0.286 37.726 38.000 0.020 0.000 1.057 222 I HN 0.290 nan 8.210 nan 0.000 0.413 223 K N 0.312 120.790 120.400 0.129 0.000 2.057 223 K HA -0.163 4.164 4.320 0.013 0.000 0.206 223 K C 2.074 178.716 176.600 0.070 0.000 1.050 223 K CA 1.825 58.174 56.287 0.102 0.000 0.935 223 K CB -0.066 32.494 32.500 0.100 0.000 0.715 223 K HN 0.189 nan 8.250 nan 0.000 0.439 224 T N 0.651 115.243 114.554 0.063 0.000 2.652 224 T HA -0.133 4.225 4.350 0.013 0.000 0.267 224 T C 1.834 176.564 174.700 0.051 0.000 1.039 224 T CA 1.670 63.796 62.100 0.044 0.000 1.153 224 T CB -0.185 68.703 68.868 0.033 0.000 0.863 224 T HN 0.008 nan 8.240 nan 0.000 0.428 225 V N 1.441 121.402 119.914 0.078 0.000 2.358 225 V HA -0.174 3.954 4.120 0.013 0.000 0.246 225 V C 2.772 178.951 176.094 0.141 0.000 1.047 225 V CA 1.975 64.332 62.300 0.095 0.000 1.035 225 V CB -1.233 30.652 31.823 0.103 0.000 0.658 225 V HN 0.531 nan 8.190 nan 0.000 0.452 226 T N -0.161 114.444 114.554 0.085 0.000 2.708 226 T HA -0.217 4.141 4.350 0.013 0.000 0.266 226 T C 1.823 176.597 174.700 0.122 0.000 1.037 226 T CA 1.832 63.989 62.100 0.095 0.000 1.146 226 T CB -0.261 68.638 68.868 0.052 0.000 0.865 226 T HN 0.604 nan 8.240 nan 0.000 0.435 227 E N 1.046 121.298 120.200 0.087 0.000 2.077 227 E HA -0.058 4.299 4.350 0.013 0.000 0.193 227 E C 2.589 179.237 176.600 0.081 0.000 0.989 227 E CA 0.903 57.341 56.400 0.063 0.000 0.800 227 E CB -0.246 29.479 29.700 0.041 0.000 0.746 227 E HN 0.473 nan 8.360 nan 0.000 0.452 228 A N 1.197 124.083 122.820 0.110 0.000 1.940 228 A HA -0.265 4.062 4.320 0.013 0.000 0.219 228 A C 1.980 179.773 177.584 0.349 0.000 1.176 228 A CA 2.130 54.253 52.037 0.143 0.000 0.631 228 A CB -0.701 18.290 19.000 -0.015 0.000 0.814 228 A HN 0.330 nan 8.150 nan 0.000 0.446 229 H N -0.563 118.665 119.070 0.264 0.000 2.343 229 H HA 0.010 4.574 4.556 0.013 0.000 0.303 229 H C 1.789 177.119 175.328 0.004 0.000 1.068 229 H CA 1.762 57.858 56.048 0.079 0.000 1.359 229 H CB -0.375 29.335 29.762 -0.086 0.000 1.402 229 H HN 0.088 nan 8.280 nan 0.000 0.515 230 V N 0.951 120.760 119.914 -0.175 0.000 2.407 230 V HA -0.238 3.890 4.120 0.013 0.000 0.248 230 V C 2.725 178.733 176.094 -0.144 0.000 1.055 230 V CA 1.717 63.879 62.300 -0.230 0.000 1.049 230 V CB -1.282 30.494 31.823 -0.078 0.000 0.662 230 V HN 0.684 nan 8.190 nan 0.000 0.455 231 A N 0.385 123.172 122.820 -0.056 0.000 2.015 231 A HA -0.147 4.180 4.320 0.013 0.000 0.219 231 A C 2.199 179.761 177.584 -0.036 0.000 1.163 231 A CA 2.048 54.067 52.037 -0.030 0.000 0.646 231 A CB -0.561 18.439 19.000 0.001 0.000 0.806 231 A HN 0.634 nan 8.150 nan 0.000 0.448 232 T N -3.457 111.075 114.554 -0.036 0.000 3.134 232 T HA 0.206 4.564 4.350 0.013 0.000 0.260 232 T C 0.100 174.747 174.700 -0.088 0.000 1.027 232 T CA -0.287 61.799 62.100 -0.023 0.000 0.913 232 T CB -0.431 68.473 68.868 0.060 0.000 1.046 232 T HN 0.155 nan 8.240 nan 0.000 0.553 233 N N 2.494 121.082 118.700 -0.186 0.000 2.437 233 N HA 0.558 5.305 4.740 0.013 0.000 0.243 233 N C -0.079 175.349 175.510 -0.136 0.000 1.041 233 N CA -0.320 52.590 53.050 -0.234 0.000 0.940 233 N CB 1.013 39.215 38.487 -0.475 0.000 1.133 233 N HN 0.512 nan 8.380 nan 0.000 0.506 234 A N 3.012 125.773 122.820 -0.097 0.000 2.567 234 A HA 0.062 4.389 4.320 0.013 0.000 0.240 234 A C 0.648 178.215 177.584 -0.027 0.000 1.053 234 A CA 0.328 52.333 52.037 -0.054 0.000 0.755 234 A CB 0.017 18.989 19.000 -0.046 0.000 0.978 234 A HN 0.815 nan 8.150 nan 0.000 0.507 235 Q N 0.399 120.199 119.800 0.001 0.000 2.460 235 Q HA -0.273 4.074 4.340 0.013 0.000 0.248 235 Q C 1.133 177.172 176.000 0.065 0.000 0.847 235 Q CA 2.026 57.855 55.803 0.044 0.000 1.214 235 Q CB -2.443 26.348 28.738 0.089 0.000 1.523 235 Q HN 2.520 nan 8.270 nan 0.000 0.602 236 G N 0.709 109.518 108.800 0.016 0.000 2.702 236 G HA2 -0.487 3.480 3.960 0.013 0.000 0.342 236 G HA3 -0.487 3.480 3.960 0.013 0.000 0.342 236 G C 0.645 175.602 174.900 0.095 0.000 1.258 236 G CA 2.635 47.745 45.100 0.017 0.000 0.990 236 G HN 1.161 nan 8.290 nan 0.000 0.548 237 S N -1.434 114.336 115.700 0.117 0.000 2.539 237 S HA 0.464 4.942 4.470 0.013 0.000 0.221 237 S C 1.415 176.109 174.600 0.156 0.000 0.987 237 S CA 1.296 59.606 58.200 0.184 0.000 0.929 237 S CB 0.030 63.295 63.200 0.110 0.000 0.832 237 S HN 2.088 nan 8.310 nan 0.000 0.492 238 H N 0.714 119.847 119.070 0.105 0.000 2.524 238 H HA 0.380 4.943 4.556 0.013 0.000 0.299 238 H C 1.262 176.585 175.328 -0.008 0.000 1.074 238 H CA -0.271 55.780 56.048 0.004 0.000 1.115 238 H CB -1.114 28.648 29.762 0.000 0.000 1.522 238 H HN 0.771 nan 8.280 nan 0.000 0.543 239 W N 0.705 121.985 121.300 -0.033 0.000 2.402 239 W HA -0.114 4.552 4.660 0.011 0.000 0.286 239 W C 0.977 177.461 176.519 -0.059 0.000 1.221 239 W CA 0.996 58.313 57.345 -0.047 0.000 1.257 239 W CB -0.292 29.140 29.460 -0.048 0.000 1.120 239 W HN 0.386 nan 8.180 nan 0.000 0.551 240 K N 0.665 120.540 120.400 -0.875 0.000 2.057 240 K HA -0.192 4.136 4.320 0.013 0.000 0.207 240 K C 2.166 178.555 176.600 -0.351 0.000 1.049 240 K CA 2.024 57.824 56.287 -0.812 0.000 0.931 240 K CB -0.217 31.704 32.500 -0.965 0.000 0.714 240 K HN 0.007 nan 8.250 nan 0.000 0.440 241 Q N 0.540 120.189 119.800 -0.252 0.000 2.167 241 Q HA -0.101 4.247 4.340 0.013 0.000 0.202 241 Q C 2.106 178.051 176.000 -0.092 0.000 0.970 241 Q CA 1.999 57.720 55.803 -0.136 0.000 0.855 241 Q CB -0.192 28.485 28.738 -0.100 0.000 0.911 241 Q HN 0.316 nan 8.270 nan 0.000 0.438 242 K N 1.446 121.801 120.400 -0.074 0.000 2.444 242 K HA 0.077 4.404 4.320 0.013 0.000 0.193 242 K C 0.599 177.174 176.600 -0.042 0.000 1.024 242 K CA 0.273 56.539 56.287 -0.034 0.000 1.077 242 K CB -0.546 31.955 32.500 0.002 0.000 0.833 242 K HN 0.404 nan 8.250 nan 0.000 0.517 243 R N -0.188 120.258 120.500 -0.091 0.000 2.410 243 R HA 0.586 4.934 4.340 0.013 0.000 0.288 243 R C -0.356 175.793 176.300 -0.252 0.000 1.051 243 R CA -0.140 55.873 56.100 -0.146 0.000 1.021 243 R CB 0.724 30.924 30.300 -0.168 0.000 1.032 243 R HN 0.047 nan 8.270 nan 0.000 0.481 244 K N 3.785 124.060 120.400 -0.209 0.000 2.323 244 K HA 0.359 4.687 4.320 0.013 0.000 0.259 244 K C -1.113 175.381 176.600 -0.176 0.000 0.947 244 K CA -0.764 55.430 56.287 -0.155 0.000 0.819 244 K CB 0.813 33.301 32.500 -0.020 0.000 1.109 244 K HN 0.500 nan 8.250 nan 0.000 0.429 245 F N 1.817 121.792 119.950 0.041 0.000 2.472 245 F HA 0.242 4.776 4.527 0.012 0.000 0.364 245 F C 0.924 176.743 175.800 0.032 0.000 1.090 245 F CA -0.754 57.274 58.000 0.045 0.000 1.188 245 F CB 0.913 39.934 39.000 0.035 0.000 1.105 245 F HN 0.509 nan 8.300 nan 0.000 0.536 246 L N 7.245 128.577 121.223 0.182 0.000 2.559 246 L HA 0.192 4.539 4.340 0.013 0.000 0.274 246 L C -2.119 174.792 176.870 0.069 0.000 1.205 246 L CA -1.513 53.374 54.840 0.079 0.000 0.907 246 L CB -0.266 41.827 42.059 0.057 0.000 1.153 246 L HN 0.328 nan 8.230 nan 0.000 0.490 247 P HA 0.031 nan 4.420 nan 0.000 0.260 247 P C 0.607 177.907 177.300 0.000 0.000 1.172 247 P CA 0.917 64.022 63.100 0.009 0.000 0.760 247 P CB 0.378 32.067 31.700 -0.019 0.000 0.773 248 E N 3.071 123.277 120.200 0.010 0.000 2.233 248 E HA -0.282 4.076 4.350 0.013 0.000 0.199 248 E C 1.316 177.913 176.600 -0.005 0.000 1.004 248 E CA 2.113 58.517 56.400 0.006 0.000 0.819 248 E CB -1.405 28.293 29.700 -0.003 0.000 0.738 248 E HN 0.805 nan 8.360 nan 0.000 0.478 249 D N -1.071 119.321 120.400 -0.013 0.000 2.194 249 D HA 0.029 4.676 4.640 0.013 0.000 0.204 249 D C 0.883 177.165 176.300 -0.030 0.000 0.964 249 D CA 0.107 54.097 54.000 -0.017 0.000 0.846 249 D CB -0.213 40.579 40.800 -0.014 0.000 0.962 249 D HN 0.494 nan 8.370 nan 0.000 0.490 250 I N 1.488 122.023 120.570 -0.058 0.000 2.505 250 I HA 0.310 4.488 4.170 0.013 0.000 0.287 250 I C 1.307 177.380 176.117 -0.072 0.000 1.104 250 I CA 0.505 61.745 61.300 -0.101 0.000 1.387 250 I CB -0.051 37.807 38.000 -0.238 0.000 1.404 250 I HN 0.411 nan 8.210 nan 0.000 0.528 265 D N 3.943 124.358 120.400 0.025 0.000 2.382 265 D HA 0.284 4.931 4.640 0.013 0.000 0.259 265 D C 1.326 177.645 176.300 0.032 0.000 1.224 265 D CA 0.786 54.799 54.000 0.022 0.000 0.894 265 D CB 1.894 42.712 40.800 0.029 0.000 1.127 265 D HN 0.630 nan 8.370 nan 0.000 0.487 266 L N 4.842 126.071 121.223 0.010 0.000 1.971 266 L HA -0.260 4.088 4.340 0.013 0.000 0.215 266 L C 2.424 179.333 176.870 0.065 0.000 1.072 266 L CA 2.716 57.571 54.840 0.024 0.000 0.758 266 L CB -1.855 40.206 42.059 0.003 0.000 0.889 266 L HN 0.802 nan 8.230 nan 0.000 0.433 267 E N -0.232 119.992 120.200 0.040 0.000 2.106 267 E HA -0.014 4.343 4.350 0.013 0.000 0.192 267 E C 2.273 178.916 176.600 0.073 0.000 0.984 267 E CA 1.267 57.709 56.400 0.069 0.000 0.806 267 E CB -0.513 29.238 29.700 0.084 0.000 0.750 267 E HN 0.666 nan 8.360 nan 0.000 0.458 268 A N 1.387 124.162 122.820 -0.075 0.000 1.883 268 A HA -0.185 4.143 4.320 0.013 0.000 0.217 268 A C 2.094 179.344 177.584 -0.556 0.000 1.186 268 A CA 1.521 53.332 52.037 -0.377 0.000 0.624 268 A CB -1.073 17.780 19.000 -0.245 0.000 0.822 268 A HN 0.461 nan 8.150 nan 0.000 0.444 269 F N 1.000 120.783 119.950 -0.278 0.000 2.161 269 F HA -0.175 4.359 4.527 0.012 0.000 0.300 269 F C 2.701 178.389 175.800 -0.187 0.000 1.089 269 F CA 1.834 59.743 58.000 -0.151 0.000 1.282 269 F CB -0.319 38.624 39.000 -0.095 0.000 1.010 269 F HN 0.258 nan 8.300 nan 0.000 0.485 270 S N -0.726 114.905 115.700 -0.114 0.000 2.356 270 S HA -0.257 4.221 4.470 0.013 0.000 0.223 270 S C 1.939 176.361 174.600 -0.298 0.000 1.032 270 S CA 1.803 59.878 58.200 -0.209 0.000 1.005 270 S CB -0.655 62.471 63.200 -0.123 0.000 0.867 270 S HN 0.635 nan 8.310 nan 0.000 0.449 271 H N 0.162 119.034 119.070 -0.329 0.000 2.321 271 H HA 0.036 4.600 4.556 0.013 0.000 0.300 271 H C 1.816 177.041 175.328 -0.172 0.000 1.087 271 H CA 2.395 58.281 56.048 -0.270 0.000 1.319 271 H CB -0.561 29.007 29.762 -0.324 0.000 1.379 271 H HN 0.522 nan 8.280 nan 0.000 0.501 272 F N -0.025 119.889 119.950 -0.061 0.000 2.102 272 F HA -0.217 4.317 4.527 0.013 0.000 0.298 272 F C 2.705 178.346 175.800 -0.265 0.000 1.105 272 F CA 1.112 59.027 58.000 -0.142 0.000 1.239 272 F CB -0.506 38.402 39.000 -0.153 0.000 0.991 272 F HN 0.263 nan 8.300 nan 0.000 0.474 273 T N -1.792 112.575 114.554 -0.312 0.000 2.995 273 T HA -0.023 4.335 4.350 0.013 0.000 0.269 273 T C 1.800 176.352 174.700 -0.248 0.000 1.091 273 T CA 1.170 62.993 62.100 -0.460 0.000 1.128 273 T CB -0.522 67.815 68.868 -0.886 0.000 0.891 273 T HN 0.298 nan 8.240 nan 0.000 0.492 274 K N 1.908 122.197 120.400 -0.186 0.000 2.366 274 K HA 0.388 4.716 4.320 0.013 0.000 0.198 274 K C 1.984 178.551 176.600 -0.055 0.000 1.044 274 K CA 1.007 57.223 56.287 -0.118 0.000 0.973 274 K CB -0.872 31.544 32.500 -0.140 0.000 0.767 274 K HN 0.944 nan 8.250 nan 0.000 0.475 275 I N -4.597 115.955 120.570 -0.029 0.000 4.081 275 I HA 0.392 4.569 4.170 0.013 0.000 0.333 275 I C 1.682 177.809 176.117 0.016 0.000 1.413 275 I CA -0.272 61.031 61.300 0.005 0.000 1.110 275 I CB 0.584 38.602 38.000 0.030 0.000 1.082 275 I HN 0.042 nan 8.210 nan 0.000 0.402 276 I N 1.311 121.888 120.570 0.012 0.000 2.617 276 I HA -0.143 4.035 4.170 0.013 0.000 0.256 276 I C 2.078 178.252 176.117 0.094 0.000 1.167 276 I CA 1.202 62.539 61.300 0.062 0.000 1.469 276 I CB 0.175 38.231 38.000 0.094 0.000 1.098 276 I HN 0.252 nan 8.210 nan 0.000 0.436 277 T N 1.993 116.591 114.554 0.074 0.000 2.652 277 T HA -0.094 4.264 4.350 0.013 0.000 0.267 277 T C -0.542 174.184 174.700 0.045 0.000 1.039 277 T CA 1.673 63.817 62.100 0.074 0.000 1.153 277 T CB -1.391 67.512 68.868 0.059 0.000 0.863 277 T HN 0.301 nan 8.240 nan 0.000 0.428 278 P HA -0.009 nan 4.420 nan 0.000 0.215 278 P C 1.587 178.892 177.300 0.009 0.000 1.157 278 P CA 1.342 64.451 63.100 0.014 0.000 0.868 278 P CB -0.276 31.428 31.700 0.008 0.000 0.788 279 A N -0.559 122.268 122.820 0.012 0.000 1.917 279 A HA -0.218 4.109 4.320 0.013 0.000 0.219 279 A C 2.244 179.829 177.584 0.001 0.000 1.182 279 A CA 1.753 53.789 52.037 -0.001 0.000 0.633 279 A CB -1.716 17.285 19.000 0.001 0.000 0.819 279 A HN 0.121 nan 8.150 nan 0.000 0.448 280 I N -0.178 120.407 120.570 0.025 0.000 2.179 280 I HA -0.230 3.948 4.170 0.013 0.000 0.242 280 I C 2.906 179.015 176.117 -0.014 0.000 1.088 280 I CA 1.873 63.177 61.300 0.006 0.000 1.357 280 I CB -0.633 37.381 38.000 0.022 0.000 1.051 280 I HN 0.558 nan 8.210 nan 0.000 0.409 281 T N -0.706 113.847 114.554 -0.002 0.000 2.881 281 T HA -0.159 4.198 4.350 0.013 0.000 0.270 281 T C 1.982 176.677 174.700 -0.008 0.000 1.068 281 T CA 1.011 63.107 62.100 -0.007 0.000 1.131 281 T CB -0.312 68.557 68.868 0.002 0.000 0.871 281 T HN 0.282 nan 8.240 nan 0.000 0.479 282 R N 0.176 120.672 120.500 -0.007 0.000 2.148 282 R HA 0.085 4.432 4.340 0.013 0.000 0.227 282 R C 2.507 178.815 176.300 0.013 0.000 1.103 282 R CA 1.021 57.120 56.100 -0.002 0.000 0.983 282 R CB -0.451 29.840 30.300 -0.015 0.000 0.874 282 R HN 0.318 nan 8.270 nan 0.000 0.451 283 V N 0.257 120.167 119.914 -0.008 0.000 2.358 283 V HA -0.194 3.933 4.120 0.013 0.000 0.246 283 V C 2.231 178.324 176.094 -0.002 0.000 1.047 283 V CA 1.470 63.771 62.300 0.001 0.000 1.035 283 V CB -0.167 31.631 31.823 -0.043 0.000 0.658 283 V HN 0.109 nan 8.190 nan 0.000 0.452 284 V N 0.151 120.038 119.914 -0.045 0.000 2.343 284 V HA -0.256 3.871 4.120 0.013 0.000 0.247 284 V C 2.275 178.312 176.094 -0.095 0.000 1.051 284 V CA 2.126 64.373 62.300 -0.088 0.000 1.036 284 V CB -0.748 31.047 31.823 -0.047 0.000 0.654 284 V HN 0.533 nan 8.190 nan 0.000 0.451 285 D N -0.352 120.028 120.400 -0.033 0.000 2.149 285 D HA -0.183 4.465 4.640 0.013 0.000 0.198 285 D C 1.866 178.152 176.300 -0.025 0.000 0.990 285 D CA 1.311 55.297 54.000 -0.022 0.000 0.839 285 D CB -0.310 40.493 40.800 0.005 0.000 0.948 285 D HN 0.491 nan 8.370 nan 0.000 0.460 286 F N 1.673 121.543 119.950 -0.132 0.000 2.102 286 F HA -0.131 4.404 4.527 0.014 0.000 0.298 286 F C 2.161 177.831 175.800 -0.216 0.000 1.105 286 F CA 1.637 59.554 58.000 -0.139 0.000 1.239 286 F CB -0.386 38.541 39.000 -0.122 0.000 0.991 286 F HN -0.059 nan 8.300 nan 0.000 0.474 287 A N 0.495 122.991 122.820 -0.539 0.000 1.902 287 A HA -0.198 4.130 4.320 0.013 0.000 0.217 287 A C 2.225 179.384 177.584 -0.708 0.000 1.181 287 A CA 1.790 53.263 52.037 -0.941 0.000 0.623 287 A CB -0.761 17.434 19.000 -1.341 0.000 0.818 287 A HN 0.486 nan 8.150 nan 0.000 0.443 288 K N -0.167 120.003 120.400 -0.383 0.000 2.211 288 K HA -0.119 4.209 4.320 0.013 0.000 0.204 288 K C 1.280 177.826 176.600 -0.090 0.000 1.047 288 K CA 1.446 57.676 56.287 -0.095 0.000 0.935 288 K CB -0.111 32.366 32.500 -0.038 0.000 0.728 288 K HN 0.409 nan 8.250 nan 0.000 0.452 289 K N 0.641 120.926 120.400 -0.192 0.000 2.458 289 K HA 0.133 4.460 4.320 0.013 0.000 0.194 289 K C -0.255 176.241 176.600 -0.173 0.000 1.024 289 K CA 0.111 56.309 56.287 -0.149 0.000 1.108 289 K CB 0.288 32.709 32.500 -0.130 0.000 0.846 289 K HN 0.054 nan 8.250 nan 0.000 0.518 290 L N 1.502 122.605 121.223 -0.201 0.000 2.301 290 L HA 0.238 4.586 4.340 0.013 0.000 0.278 290 L C -1.941 174.910 176.870 -0.032 0.000 1.022 290 L CA -2.033 52.728 54.840 -0.131 0.000 0.854 290 L CB 1.241 43.178 42.059 -0.204 0.000 1.226 290 L HN -0.203 nan 8.230 nan 0.000 0.429 291 P HA -0.192 nan 4.420 nan 0.000 0.217 291 P C 1.682 178.919 177.300 -0.106 0.000 1.151 291 P CA 1.635 64.703 63.100 -0.053 0.000 0.849 291 P CB 0.248 31.911 31.700 -0.060 0.000 0.787 292 M N -2.819 116.650 119.600 -0.218 0.000 2.117 292 M HA -0.103 4.385 4.480 0.013 0.000 0.262 292 M C 1.325 177.454 176.300 -0.285 0.000 1.065 292 M CA 1.087 56.054 55.300 -0.555 0.000 1.114 292 M CB -0.718 31.285 32.600 -0.996 0.000 1.361 292 M HN -0.099 nan 8.290 nan 0.000 0.408 296 L N 4.381 125.550 121.223 -0.090 0.000 2.418 296 L HA 0.346 4.693 4.340 0.013 0.000 0.265 296 L C -1.942 174.836 176.870 -0.153 0.000 1.143 296 L CA -1.648 53.124 54.840 -0.113 0.000 0.809 296 L CB -0.014 41.939 42.059 -0.177 0.000 1.124 296 L HN -0.146 nan 8.230 nan 0.000 0.456 297 P HA -0.022 nan 4.420 nan 0.000 0.272 297 P C 0.536 177.770 177.300 -0.110 0.000 1.230 297 P CA -0.401 62.647 63.100 -0.088 0.000 0.788 297 P CB 0.892 32.558 31.700 -0.058 0.000 0.949 298 C N 1.901 121.152 119.300 -0.082 0.000 2.398 298 C HA -0.182 4.286 4.460 0.013 0.000 0.276 298 C C 2.505 177.461 174.990 -0.057 0.000 1.222 298 C CA 1.682 60.658 59.018 -0.070 0.000 1.746 298 C CB -1.772 25.944 27.740 -0.040 0.000 2.039 298 C HN 0.640 nan 8.230 nan 0.000 0.470 299 E N 0.855 121.029 120.200 -0.044 0.000 2.077 299 E HA -0.158 4.200 4.350 0.013 0.000 0.193 299 E C 1.757 178.339 176.600 -0.030 0.000 0.989 299 E CA 1.847 58.229 56.400 -0.029 0.000 0.800 299 E CB -0.402 29.284 29.700 -0.023 0.000 0.746 299 E HN 0.641 nan 8.360 nan 0.000 0.452 300 D N 0.159 120.531 120.400 -0.047 0.000 2.144 300 D HA -0.111 4.537 4.640 0.013 0.000 0.200 300 D C 1.880 178.152 176.300 -0.046 0.000 0.978 300 D CA 0.812 54.788 54.000 -0.040 0.000 0.833 300 D CB -0.194 40.576 40.800 -0.050 0.000 0.961 300 D HN 0.206 nan 8.370 nan 0.000 0.470 301 Q N -0.086 119.635 119.800 -0.131 0.000 2.061 301 Q HA -0.133 4.214 4.340 0.013 0.000 0.204 301 Q C 2.175 178.234 176.000 0.098 0.000 0.984 301 Q CA 0.851 56.558 55.803 -0.160 0.000 0.846 301 Q CB 0.025 28.564 28.738 -0.332 0.000 0.902 301 Q HN 0.294 nan 8.270 nan 0.000 0.421 302 I N 0.482 121.075 120.570 0.039 0.000 2.226 302 I HA -0.263 3.914 4.170 0.013 0.000 0.245 302 I C 2.262 178.398 176.117 0.032 0.000 1.100 302 I CA 1.466 62.790 61.300 0.040 0.000 1.374 302 I CB -0.897 37.107 38.000 0.007 0.000 1.057 302 I HN 0.287 nan 8.210 nan 0.000 0.413 303 I N 0.441 121.026 120.570 0.026 0.000 2.252 303 I HA -0.286 3.891 4.170 0.013 0.000 0.245 303 I C 2.599 178.742 176.117 0.044 0.000 1.102 303 I CA 1.160 62.473 61.300 0.022 0.000 1.385 303 I CB -0.231 37.779 38.000 0.016 0.000 1.064 303 I HN 0.157 nan 8.210 nan 0.000 0.414 304 L N 0.071 121.347 121.223 0.088 0.000 2.046 304 L HA -0.215 4.132 4.340 0.013 0.000 0.208 304 L C 2.544 179.473 176.870 0.099 0.000 1.077 304 L CA 1.309 56.224 54.840 0.124 0.000 0.747 304 L CB -0.490 41.704 42.059 0.226 0.000 0.896 304 L HN 0.275 nan 8.230 nan 0.000 0.432 305 L N -0.260 121.031 121.223 0.113 0.000 2.017 305 L HA -0.229 4.118 4.340 0.013 0.000 0.208 305 L C 2.636 179.473 176.870 -0.055 0.000 1.073 305 L CA 1.472 56.327 54.840 0.025 0.000 0.745 305 L CB -0.369 41.714 42.059 0.040 0.000 0.894 305 L HN 0.194 nan 8.230 nan 0.000 0.432 306 K N -0.299 120.059 120.400 -0.068 0.000 2.147 306 K HA -0.117 4.211 4.320 0.013 0.000 0.205 306 K C 2.061 178.611 176.600 -0.083 0.000 1.049 306 K CA 1.207 57.408 56.287 -0.143 0.000 0.936 306 K CB -0.399 32.031 32.500 -0.117 0.000 0.722 306 K HN 0.402 nan 8.250 nan 0.000 0.446 307 G N 0.844 109.632 108.800 -0.019 0.000 2.394 307 G HA2 -0.244 3.724 3.960 0.013 0.000 0.215 307 G HA3 -0.244 3.724 3.960 0.013 0.000 0.215 307 G C 1.696 176.605 174.900 0.016 0.000 1.165 307 G CA 1.061 46.170 45.100 0.014 0.000 0.784 307 G HN 0.540 nan 8.290 nan 0.000 0.535 308 C N -1.679 117.621 119.300 -0.001 0.000 2.799 308 C HA 0.325 4.793 4.460 0.013 0.000 0.267 308 C C 2.588 177.560 174.990 -0.031 0.000 1.257 308 C CA -0.279 58.733 59.018 -0.011 0.000 1.702 308 C CB -1.334 26.400 27.740 -0.010 0.000 1.934 308 C HN 0.417 nan 8.230 nan 0.000 0.594 309 C N 1.547 120.820 119.300 -0.046 0.000 2.388 309 C HA -0.177 4.291 4.460 0.013 0.000 0.277 309 C C 2.803 177.785 174.990 -0.014 0.000 1.210 309 C CA 2.349 61.328 59.018 -0.065 0.000 1.743 309 C CB -1.163 26.471 27.740 -0.177 0.000 2.047 309 C HN 0.686 nan 8.230 nan 0.000 0.458 310 M N 1.050 120.689 119.600 0.065 0.000 2.175 310 M HA -0.068 4.419 4.480 0.013 0.000 0.264 310 M C 1.929 178.187 176.300 -0.070 0.000 1.063 310 M CA 1.774 57.068 55.300 -0.010 0.000 1.119 310 M CB -0.876 31.692 32.600 -0.052 0.000 1.377 310 M HN 0.488 nan 8.290 nan 0.000 0.415 311 E N -0.289 119.885 120.200 -0.043 0.000 2.058 311 E HA -0.211 4.147 4.350 0.013 0.000 0.194 311 E C 2.053 178.587 176.600 -0.109 0.000 0.997 311 E CA 1.787 58.146 56.400 -0.069 0.000 0.801 311 E CB -0.359 29.310 29.700 -0.050 0.000 0.746 311 E HN 0.551 nan 8.360 nan 0.000 0.450 312 I N 0.503 121.004 120.570 -0.116 0.000 2.333 312 I HA -0.219 3.959 4.170 0.013 0.000 0.246 312 I C 2.463 178.479 176.117 -0.167 0.000 1.106 312 I CA 0.799 61.998 61.300 -0.168 0.000 1.411 312 I CB -0.117 37.773 38.000 -0.184 0.000 1.082 312 I HN 0.140 nan 8.210 nan 0.000 0.420 313 M N -0.165 119.357 119.600 -0.129 0.000 2.159 313 M HA -0.188 4.300 4.480 0.013 0.000 0.263 313 M C 2.480 178.690 176.300 -0.150 0.000 1.063 313 M CA 1.598 56.823 55.300 -0.125 0.000 1.110 313 M CB -0.431 32.117 32.600 -0.086 0.000 1.374 313 M HN 0.141 nan 8.290 nan 0.000 0.411 314 S N 0.943 116.553 115.700 -0.151 0.000 2.368 314 S HA -0.115 4.363 4.470 0.013 0.000 0.224 314 S C 1.740 176.235 174.600 -0.175 0.000 1.029 314 S CA 1.038 59.142 58.200 -0.160 0.000 0.988 314 S CB -0.378 62.738 63.200 -0.140 0.000 0.838 314 S HN 0.326 nan 8.310 nan 0.000 0.462 315 L N 2.429 123.547 121.223 -0.176 0.000 1.989 315 L HA -0.100 4.248 4.340 0.013 0.000 0.211 315 L C 2.170 178.920 176.870 -0.201 0.000 1.071 315 L CA 1.809 56.534 54.840 -0.191 0.000 0.749 315 L CB -0.634 41.301 42.059 -0.207 0.000 0.890 315 L HN 0.149 nan 8.230 nan 0.000 0.431 316 R N -0.626 119.753 120.500 -0.202 0.000 2.120 316 R HA -0.106 4.241 4.340 0.013 0.000 0.234 316 R C 2.171 178.329 176.300 -0.237 0.000 1.123 316 R CA 1.187 57.166 56.100 -0.201 0.000 0.975 316 R CB -0.598 29.599 30.300 -0.171 0.000 0.866 316 R HN 0.562 nan 8.270 nan 0.000 0.446 317 A N 1.192 123.878 122.820 -0.224 0.000 1.897 317 A HA 0.021 4.348 4.320 0.013 0.000 0.215 317 A C 2.372 179.799 177.584 -0.262 0.000 1.181 317 A CA 1.261 53.150 52.037 -0.247 0.000 0.620 317 A CB -0.497 18.365 19.000 -0.231 0.000 0.821 317 A HN 0.348 nan 8.150 nan 0.000 0.443 318 A N 0.181 122.859 122.820 -0.236 0.000 1.902 318 A HA -0.055 4.272 4.320 0.013 0.000 0.217 318 A C 2.227 179.720 177.584 -0.151 0.000 1.181 318 A CA 2.159 54.068 52.037 -0.214 0.000 0.623 318 A CB -1.320 17.559 19.000 -0.202 0.000 0.818 318 A HN 1.184 nan 8.150 nan 0.000 0.443 319 V N -3.046 116.768 119.914 -0.167 0.000 3.078 319 V HA 0.004 4.131 4.120 0.013 0.000 0.265 319 V C 1.382 177.374 176.094 -0.170 0.000 1.122 319 V CA 1.545 63.773 62.300 -0.121 0.000 1.141 319 V CB -0.849 30.902 31.823 -0.120 0.000 0.735 319 V HN 0.476 nan 8.190 nan 0.000 0.498 320 R N -0.500 119.814 120.500 -0.311 0.000 2.609 320 R HA 0.267 4.614 4.340 0.013 0.000 0.326 320 R C -0.192 176.015 176.300 -0.155 0.000 1.090 320 R CA -0.488 55.260 56.100 -0.586 0.000 1.072 320 R CB 0.078 29.683 30.300 -1.159 0.000 1.330 320 R HN 0.640 nan 8.270 nan 0.000 0.572 321 Y N 1.776 122.009 120.300 -0.111 0.000 2.425 321 Y HA 0.024 4.580 4.550 0.011 0.000 0.331 321 Y C -0.277 175.719 175.900 0.159 0.000 1.157 321 Y CA -0.476 57.615 58.100 -0.015 0.000 1.372 321 Y CB 0.620 39.042 38.460 -0.063 0.000 1.253 321 Y HN -0.003 nan 8.280 nan 0.000 0.536 322 D N 7.785 127.819 120.400 -0.609 0.000 2.471 322 D HA 0.361 5.009 4.640 0.013 0.000 0.245 322 D C -2.350 173.544 176.300 -0.677 0.000 1.116 322 D CA -2.573 51.199 54.000 -0.381 0.000 0.853 322 D CB 2.053 42.830 40.800 -0.037 0.000 1.123 322 D HN 0.263 nan 8.370 nan 0.000 0.540 323 P HA -0.102 nan 4.420 nan 0.000 0.216 323 P C 1.255 178.523 177.300 -0.053 0.000 1.150 323 P CA 1.804 64.820 63.100 -0.142 0.000 0.837 323 P CB 0.229 31.980 31.700 0.084 0.000 0.786 324 E N 0.352 120.525 120.200 -0.045 0.000 2.033 324 E HA -0.264 4.093 4.350 0.013 0.000 0.199 324 E C 2.044 178.638 176.600 -0.010 0.000 1.011 324 E CA 2.441 58.834 56.400 -0.012 0.000 0.815 324 E CB -1.800 27.896 29.700 -0.007 0.000 0.755 324 E HN 0.466 nan 8.360 nan 0.000 0.451 325 S N -0.853 114.847 115.700 0.001 0.000 2.548 325 S HA 0.188 4.665 4.470 0.013 0.000 0.215 325 S C 0.663 175.303 174.600 0.067 0.000 0.976 325 S CA 0.808 59.027 58.200 0.033 0.000 0.908 325 S CB 0.185 63.484 63.200 0.165 0.000 0.781 325 S HN 0.584 nan 8.310 nan 0.000 0.519 326 E N 1.588 121.797 120.200 0.015 0.000 2.360 326 E HA -0.161 4.197 4.350 0.013 0.000 0.238 326 E C -0.244 176.558 176.600 0.337 0.000 1.186 326 E CA 0.780 57.267 56.400 0.146 0.000 0.719 326 E CB -2.112 27.716 29.700 0.213 0.000 1.236 326 E HN 0.868 nan 8.360 nan 0.000 0.386 327 T N -2.578 112.106 114.554 0.216 0.000 2.930 327 T HA 0.767 5.125 4.350 0.013 0.000 0.290 327 T C 0.087 174.917 174.700 0.217 0.000 1.052 327 T CA -1.059 61.264 62.100 0.373 0.000 1.017 327 T CB 1.867 70.942 68.868 0.346 0.000 1.137 327 T HN 0.112 nan 8.240 nan 0.000 0.511 328 L N 0.933 122.234 121.223 0.130 0.000 2.334 328 L HA 0.614 4.962 4.340 0.013 0.000 0.272 328 L C 0.060 176.924 176.870 -0.010 0.000 1.020 328 L CA -0.965 53.825 54.840 -0.084 0.000 0.812 328 L CB 2.144 43.971 42.059 -0.388 0.000 1.264 328 L HN 0.770 nan 8.230 nan 0.000 0.439 329 T N 3.140 117.653 114.554 -0.068 0.000 2.772 329 T HA 0.513 4.870 4.350 0.013 0.000 0.288 329 T C -0.218 174.417 174.700 -0.108 0.000 0.994 329 T CA -0.448 61.630 62.100 -0.036 0.000 0.951 329 T CB 0.642 69.559 68.868 0.081 0.000 0.933 329 T HN 0.243 nan 8.240 nan 0.000 0.447 330 L N 3.847 125.033 121.223 -0.062 0.000 2.292 330 L HA 0.388 4.736 4.340 0.013 0.000 0.284 330 L C 0.658 177.502 176.870 -0.044 0.000 1.065 330 L CA -0.793 54.003 54.840 -0.073 0.000 0.806 330 L CB 0.294 42.320 42.059 -0.055 0.000 1.175 330 L HN 0.633 nan 8.230 nan 0.000 0.431 331 N N 2.283 120.946 118.700 -0.063 0.000 2.681 331 N HA -0.223 4.525 4.740 0.013 0.000 0.250 331 N C 1.037 176.531 175.510 -0.027 0.000 1.133 331 N CA 1.326 54.351 53.050 -0.042 0.000 0.732 331 N CB -1.037 37.442 38.487 -0.014 0.000 1.107 331 N HN 1.106 nan 8.380 nan 0.000 0.559 332 G N -0.720 108.057 108.800 -0.038 0.000 2.175 332 G HA2 -0.392 3.576 3.960 0.013 0.000 0.265 332 G HA3 -0.392 3.576 3.960 0.013 0.000 0.265 332 G C 0.652 175.600 174.900 0.081 0.000 0.979 332 G CA 1.368 46.490 45.100 0.038 0.000 0.663 332 G HN 0.777 nan 8.290 nan 0.000 0.533 333 E N -1.866 118.354 120.200 0.033 0.000 2.467 333 E HA 0.384 4.742 4.350 0.013 0.000 0.213 333 E C 1.208 177.805 176.600 -0.005 0.000 0.823 333 E CA -0.270 56.140 56.400 0.017 0.000 1.233 333 E CB 0.280 29.990 29.700 0.016 0.000 1.233 333 E HN 0.466 nan 8.360 nan 0.000 0.585 334 M N 2.377 121.984 119.600 0.011 0.000 2.066 334 M HA 0.545 5.033 4.480 0.013 0.000 0.340 334 M C -1.393 174.918 176.300 0.018 0.000 1.053 334 M CA -0.543 54.773 55.300 0.026 0.000 0.983 334 M CB 1.434 34.089 32.600 0.091 0.000 1.520 334 M HN 0.145 nan 8.290 nan 0.000 0.428 335 A N 5.465 128.263 122.820 -0.038 0.000 2.260 335 A HA 0.652 4.980 4.320 0.013 0.000 0.308 335 A C -0.637 177.046 177.584 0.165 0.000 1.254 335 A CA -0.592 51.444 52.037 -0.001 0.000 0.874 335 A CB 0.354 19.182 19.000 -0.288 0.000 1.153 335 A HN 0.839 nan 8.150 nan 0.000 0.527 336 V N 0.874 120.920 119.914 0.219 0.000 2.914 336 V HA 0.898 5.026 4.120 0.013 0.000 0.314 336 V C 0.155 176.484 176.094 0.391 0.000 1.084 336 V CA -0.088 62.384 62.300 0.287 0.000 0.963 336 V CB 1.239 33.232 31.823 0.283 0.000 1.025 336 V HN 1.097 nan 8.190 nan 0.000 0.432 337 T N 0.213 114.948 114.554 0.302 0.000 2.824 337 T HA 0.388 4.745 4.350 0.013 0.000 0.277 337 T C 1.048 175.734 174.700 -0.025 0.000 0.975 337 T CA 0.222 62.444 62.100 0.204 0.000 0.966 337 T CB 1.318 70.229 68.868 0.073 0.000 1.054 337 T HN 0.955 nan 8.240 nan 0.000 0.533 338 R N 0.316 120.389 120.500 -0.712 0.000 2.096 338 R HA -0.091 4.256 4.340 0.013 0.000 0.240 338 R C 2.503 178.625 176.300 -0.297 0.000 1.139 338 R CA 2.050 57.525 56.100 -1.043 0.000 0.952 338 R CB -1.304 28.369 30.300 -1.046 0.000 0.854 338 R HN 0.890 nan 8.270 nan 0.000 0.436 339 G N 0.083 108.781 108.800 -0.170 0.000 2.418 339 G HA2 -0.292 3.676 3.960 0.013 0.000 0.217 339 G HA3 -0.292 3.676 3.960 0.013 0.000 0.217 339 G C 1.282 176.205 174.900 0.038 0.000 1.158 339 G CA 0.649 45.719 45.100 -0.050 0.000 0.771 339 G HN 0.427 nan 8.290 nan 0.000 0.545 340 Q N -0.795 119.057 119.800 0.087 0.000 2.016 340 Q HA -0.022 4.326 4.340 0.013 0.000 0.200 340 Q C 2.514 178.724 176.000 0.351 0.000 0.978 340 Q CA 1.089 57.013 55.803 0.201 0.000 0.833 340 Q CB -0.291 28.586 28.738 0.231 0.000 0.895 340 Q HN 0.390 nan 8.270 nan 0.000 0.427 341 L N 1.370 122.754 121.223 0.269 0.000 2.046 341 L HA -0.212 4.135 4.340 0.013 0.000 0.208 341 L C 2.216 179.183 176.870 0.161 0.000 1.077 341 L CA 1.884 56.799 54.840 0.125 0.000 0.747 341 L CB -0.407 41.710 42.059 0.096 0.000 0.896 341 L HN 0.062 nan 8.230 nan 0.000 0.432 342 K N -0.910 119.565 120.400 0.126 0.000 2.057 342 K HA -0.171 4.156 4.320 0.013 0.000 0.207 342 K C 1.766 178.444 176.600 0.130 0.000 1.049 342 K CA 1.663 58.009 56.287 0.098 0.000 0.931 342 K CB -0.082 32.438 32.500 0.035 0.000 0.714 342 K HN 0.359 nan 8.250 nan 0.000 0.440 343 N N -0.006 118.781 118.700 0.144 0.000 2.409 343 N HA -0.047 4.700 4.740 0.013 0.000 0.179 343 N C 1.460 177.086 175.510 0.192 0.000 1.032 343 N CA 1.121 54.248 53.050 0.129 0.000 0.898 343 N CB -0.021 38.518 38.487 0.088 0.000 0.971 343 N HN 0.369 nan 8.380 nan 0.000 0.441 344 G N -0.819 108.191 108.800 0.350 0.000 3.026 344 G HA2 0.294 4.262 3.960 0.013 0.000 0.208 344 G HA3 0.294 4.262 3.960 0.013 0.000 0.208 344 G C 0.960 176.179 174.900 0.532 0.000 1.169 344 G CA 0.628 46.013 45.100 0.476 0.000 0.788 344 G HN 0.452 nan 8.290 nan 0.000 0.533 345 G N -0.474 108.541 108.800 0.358 0.000 2.624 345 G HA2 -0.222 3.746 3.960 0.013 0.000 0.190 345 G HA3 -0.222 3.746 3.960 0.013 0.000 0.190 345 G C 1.191 176.238 174.900 0.246 0.000 1.008 345 G CA 0.118 45.413 45.100 0.324 0.000 0.731 345 G HN 0.236 nan 8.290 nan 0.000 0.478 346 L N 1.409 122.760 121.223 0.214 0.000 2.313 346 L HA 0.286 4.633 4.340 0.013 0.000 0.214 346 L C 2.352 179.289 176.870 0.111 0.000 1.119 346 L CA 1.222 56.160 54.840 0.164 0.000 0.809 346 L CB -0.857 41.269 42.059 0.112 0.000 0.933 346 L HN 0.814 nan 8.230 nan 0.000 0.449 347 G N 0.450 109.303 108.800 0.088 0.000 2.614 347 G HA2 -0.434 3.534 3.960 0.013 0.000 0.303 347 G HA3 -0.434 3.534 3.960 0.013 0.000 0.303 347 G C 0.854 175.776 174.900 0.036 0.000 1.270 347 G CA 0.454 45.578 45.100 0.040 0.000 0.988 347 G HN 0.101 nan 8.290 nan 0.000 0.551 348 V N 0.689 120.612 119.914 0.016 0.000 2.867 348 V HA -0.054 4.073 4.120 0.013 0.000 0.260 348 V C 2.930 179.046 176.094 0.037 0.000 1.099 348 V CA 2.641 64.951 62.300 0.016 0.000 1.122 348 V CB -0.324 31.500 31.823 0.002 0.000 0.708 348 V HN 0.782 nan 8.190 nan 0.000 0.490 349 V N -0.145 119.801 119.914 0.054 0.000 2.594 349 V HA -0.202 3.926 4.120 0.013 0.000 0.253 349 V C 2.654 178.790 176.094 0.071 0.000 1.069 349 V CA 2.201 64.539 62.300 0.065 0.000 1.082 349 V CB -0.594 31.289 31.823 0.099 0.000 0.680 349 V HN 0.722 nan 8.190 nan 0.000 0.469 350 S N -0.214 115.541 115.700 0.090 0.000 2.368 350 S HA -0.240 4.238 4.470 0.013 0.000 0.225 350 S C 1.817 176.545 174.600 0.212 0.000 1.030 350 S CA 1.801 60.096 58.200 0.160 0.000 0.999 350 S CB -0.405 62.875 63.200 0.133 0.000 0.844 350 S HN 0.651 nan 8.310 nan 0.000 0.459 351 D N 1.339 121.797 120.400 0.097 0.000 2.123 351 D HA -0.075 4.573 4.640 0.013 0.000 0.196 351 D C 2.254 178.603 176.300 0.081 0.000 0.992 351 D CA 1.365 55.406 54.000 0.069 0.000 0.833 351 D CB -0.500 40.309 40.800 0.015 0.000 0.954 351 D HN 0.543 nan 8.370 nan 0.000 0.455 352 A N 0.991 123.842 122.820 0.052 0.000 1.902 352 A HA -0.138 4.189 4.320 0.013 0.000 0.217 352 A C 2.378 179.961 177.584 -0.002 0.000 1.181 352 A CA 0.909 52.956 52.037 0.015 0.000 0.623 352 A CB -0.656 18.347 19.000 0.005 0.000 0.818 352 A HN 0.180 nan 8.150 nan 0.000 0.443 353 I N -2.167 118.411 120.570 0.013 0.000 2.252 353 I HA -0.199 3.979 4.170 0.013 0.000 0.245 353 I C 2.270 178.317 176.117 -0.117 0.000 1.102 353 I CA 1.169 62.428 61.300 -0.068 0.000 1.385 353 I CB -0.378 37.565 38.000 -0.095 0.000 1.064 353 I HN 0.280 nan 8.210 nan 0.000 0.414 354 F N 1.499 121.388 119.950 -0.102 0.000 2.102 354 F HA -0.229 4.304 4.527 0.010 0.000 0.298 354 F C 2.232 177.883 175.800 -0.248 0.000 1.105 354 F CA 1.667 59.573 58.000 -0.156 0.000 1.239 354 F CB -0.452 38.498 39.000 -0.084 0.000 0.991 354 F HN 0.074 nan 8.300 nan 0.000 0.474 355 D N -0.056 120.355 120.400 0.018 0.000 2.149 355 D HA -0.174 4.474 4.640 0.013 0.000 0.198 355 D C 2.176 178.407 176.300 -0.115 0.000 0.990 355 D CA 0.912 54.878 54.000 -0.056 0.000 0.839 355 D CB -0.605 40.180 40.800 -0.026 0.000 0.948 355 D HN 0.142 nan 8.370 nan 0.000 0.460 356 L N 0.657 121.805 121.223 -0.124 0.000 2.017 356 L HA 0.004 4.352 4.340 0.013 0.000 0.208 356 L C 2.177 178.933 176.870 -0.191 0.000 1.073 356 L CA 2.138 56.883 54.840 -0.158 0.000 0.745 356 L CB -0.992 40.971 42.059 -0.159 0.000 0.894 356 L HN 0.077 nan 8.230 nan 0.000 0.432 357 G N -0.616 108.038 108.800 -0.244 0.000 2.446 357 G HA2 -0.318 3.649 3.960 0.013 0.000 0.217 357 G HA3 -0.318 3.649 3.960 0.013 0.000 0.217 357 G C 1.545 176.278 174.900 -0.278 0.000 1.168 357 G CA 1.198 46.146 45.100 -0.252 0.000 0.771 357 G HN 0.439 nan 8.290 nan 0.000 0.551 358 M N 0.793 120.070 119.600 -0.540 0.000 2.108 358 M HA -0.081 4.406 4.480 0.013 0.000 0.261 358 M C 2.800 179.068 176.300 -0.053 0.000 1.066 358 M CA 1.634 56.724 55.300 -0.350 0.000 1.107 358 M CB -0.291 32.117 32.600 -0.321 0.000 1.356 358 M HN 0.329 nan 8.290 nan 0.000 0.406 359 S N 0.549 116.212 115.700 -0.062 0.000 2.383 359 S HA -0.033 4.445 4.470 0.013 0.000 0.227 359 S C 1.754 176.433 174.600 0.131 0.000 1.026 359 S CA 0.947 59.167 58.200 0.033 0.000 0.981 359 S CB -0.164 63.020 63.200 -0.028 0.000 0.818 359 S HN 0.450 nan 8.310 nan 0.000 0.472 360 L N 1.766 123.001 121.223 0.020 0.000 2.395 360 L HA 0.010 4.358 4.340 0.013 0.000 0.218 360 L C 2.672 179.691 176.870 0.247 0.000 1.130 360 L CA 0.949 55.815 54.840 0.043 0.000 0.826 360 L CB -0.530 41.462 42.059 -0.111 0.000 0.941 360 L HN 0.492 nan 8.230 nan 0.000 0.451 361 S N -0.525 115.307 115.700 0.221 0.000 2.400 361 S HA -0.197 4.280 4.470 0.013 0.000 0.232 361 S C 2.027 176.781 174.600 0.257 0.000 1.025 361 S CA 1.401 59.747 58.200 0.244 0.000 0.993 361 S CB -0.563 62.790 63.200 0.256 0.000 0.808 361 S HN 0.539 nan 8.310 nan 0.000 0.478 362 S N 0.066 115.928 115.700 0.270 0.000 2.562 362 S HA 0.233 4.711 4.470 0.013 0.000 0.221 362 S C 1.252 175.979 174.600 0.212 0.000 0.975 362 S CA -0.156 58.165 58.200 0.202 0.000 0.918 362 S CB -0.853 62.420 63.200 0.122 0.000 0.772 362 S HN 0.507 nan 8.310 nan 0.000 0.531 363 F N 2.105 122.160 119.950 0.176 0.000 2.558 363 F HA 0.228 4.762 4.527 0.012 0.000 0.298 363 F C 0.898 176.914 175.800 0.360 0.000 1.119 363 F CA -0.001 58.160 58.000 0.269 0.000 1.451 363 F CB -0.375 38.685 39.000 0.100 0.000 1.091 363 F HN 0.113 nan 8.300 nan 0.000 0.563 364 N N 1.753 120.712 118.700 0.432 0.000 2.714 364 N HA -0.209 4.539 4.740 0.013 0.000 0.252 364 N C -0.533 175.236 175.510 0.433 0.000 1.014 364 N CA 0.460 53.730 53.050 0.366 0.000 0.735 364 N CB -1.489 37.182 38.487 0.305 0.000 0.924 364 N HN 0.265 nan 8.380 nan 0.000 0.540 365 L N 0.599 122.067 121.223 0.408 0.000 2.456 365 L HA 0.043 4.391 4.340 0.013 0.000 0.272 365 L C 1.202 178.260 176.870 0.313 0.000 1.189 365 L CA -0.018 55.060 54.840 0.397 0.000 0.846 365 L CB 0.320 42.552 42.059 0.288 0.000 1.111 365 L HN 0.219 nan 8.230 nan 0.000 0.475 366 D N 0.330 120.933 120.400 0.339 0.000 2.440 366 D HA 0.094 4.741 4.640 0.013 0.000 0.258 366 D C 0.363 176.789 176.300 0.210 0.000 1.092 366 D CA -0.682 53.480 54.000 0.270 0.000 1.016 366 D CB 0.690 41.675 40.800 0.309 0.000 1.141 366 D HN 0.333 nan 8.370 nan 0.000 0.552 367 D N -0.381 120.132 120.400 0.188 0.000 2.158 367 D HA -0.140 4.507 4.640 0.013 0.000 0.197 367 D C 1.703 178.075 176.300 0.121 0.000 0.995 367 D CA 1.627 55.745 54.000 0.198 0.000 0.846 367 D CB -0.379 40.528 40.800 0.178 0.000 0.941 367 D HN 0.486 nan 8.370 nan 0.000 0.456 368 T N 0.737 115.325 114.554 0.058 0.000 2.777 368 T HA -0.111 4.247 4.350 0.013 0.000 0.266 368 T C 1.864 176.421 174.700 -0.238 0.000 1.040 368 T CA 1.091 63.103 62.100 -0.146 0.000 1.141 368 T CB -0.101 68.532 68.868 -0.392 0.000 0.868 368 T HN 0.250 nan 8.240 nan 0.000 0.444 369 E N 0.335 120.522 120.200 -0.021 0.000 2.077 369 E HA -0.082 4.275 4.350 0.013 0.000 0.193 369 E C 2.344 178.874 176.600 -0.116 0.000 0.989 369 E CA 0.840 57.272 56.400 0.054 0.000 0.800 369 E CB -0.195 29.795 29.700 0.483 0.000 0.746 369 E HN 0.196 nan 8.360 nan 0.000 0.452 370 V N 1.317 121.166 119.914 -0.107 0.000 2.287 370 V HA -0.312 3.816 4.120 0.013 0.000 0.248 370 V C 2.308 178.078 176.094 -0.541 0.000 1.053 370 V CA 1.896 64.025 62.300 -0.286 0.000 1.027 370 V CB -0.806 30.841 31.823 -0.294 0.000 0.646 370 V HN 0.354 nan 8.190 nan 0.000 0.447 371 A N -0.267 122.213 122.820 -0.567 0.000 1.883 371 A HA -0.205 4.123 4.320 0.013 0.000 0.217 371 A C 2.222 179.567 177.584 -0.399 0.000 1.186 371 A CA 2.070 53.800 52.037 -0.511 0.000 0.624 371 A CB -0.598 18.305 19.000 -0.163 0.000 0.822 371 A HN 0.508 nan 8.150 nan 0.000 0.444 372 L N -0.766 120.155 121.223 -0.504 0.000 2.093 372 L HA -0.150 4.198 4.340 0.013 0.000 0.208 372 L C 2.572 179.156 176.870 -0.477 0.000 1.085 372 L CA 0.838 55.294 54.840 -0.640 0.000 0.755 372 L CB -0.467 40.837 42.059 -1.258 0.000 0.904 372 L HN 0.379 nan 8.230 nan 0.000 0.435 373 L N -0.682 120.324 121.223 -0.362 0.000 2.013 373 L HA -0.297 4.051 4.340 0.013 0.000 0.212 373 L C 2.771 179.539 176.870 -0.169 0.000 1.073 373 L CA 1.534 56.332 54.840 -0.070 0.000 0.753 373 L CB -0.497 41.532 42.059 -0.051 0.000 0.890 373 L HN 0.375 nan 8.230 nan 0.000 0.432 374 Q N -0.601 119.016 119.800 -0.304 0.000 2.061 374 Q HA -0.225 4.123 4.340 0.013 0.000 0.204 374 Q C 2.393 178.306 176.000 -0.145 0.000 0.984 374 Q CA 1.691 57.306 55.803 -0.314 0.000 0.846 374 Q CB -0.317 27.998 28.738 -0.705 0.000 0.902 374 Q HN 0.581 nan 8.270 nan 0.000 0.421 375 A N 0.395 123.095 122.820 -0.201 0.000 1.933 375 A HA -0.137 4.190 4.320 0.013 0.000 0.218 375 A C 2.335 179.686 177.584 -0.388 0.000 1.175 375 A CA 1.332 53.082 52.037 -0.479 0.000 0.628 375 A CB -0.625 17.615 19.000 -1.267 0.000 0.814 375 A HN 0.216 nan 8.150 nan 0.000 0.444 376 V N -0.021 119.775 119.914 -0.196 0.000 2.358 376 V HA -0.234 3.893 4.120 0.013 0.000 0.246 376 V C 2.546 178.648 176.094 0.014 0.000 1.047 376 V CA 1.857 64.163 62.300 0.011 0.000 1.035 376 V CB -0.726 31.175 31.823 0.130 0.000 0.658 376 V HN 0.567 nan 8.190 nan 0.000 0.452 377 L N -0.785 120.421 121.223 -0.028 0.000 2.046 377 L HA -0.186 4.162 4.340 0.013 0.000 0.208 377 L C 2.461 179.333 176.870 0.004 0.000 1.077 377 L CA 1.316 56.143 54.840 -0.021 0.000 0.747 377 L CB -0.634 41.390 42.059 -0.058 0.000 0.896 377 L HN 0.340 nan 8.230 nan 0.000 0.432 378 L N -0.364 120.859 121.223 0.000 0.000 1.989 378 L HA -0.167 4.181 4.340 0.013 0.000 0.211 378 L C 1.695 178.624 176.870 0.098 0.000 1.071 378 L CA 1.802 56.666 54.840 0.039 0.000 0.749 378 L CB -0.368 41.701 42.059 0.018 0.000 0.890 378 L HN 0.165 nan 8.230 nan 0.000 0.431 379 M N 0.920 120.589 119.600 0.116 0.000 3.742 379 M HA 0.138 4.626 4.480 0.013 0.000 0.197 379 M C 0.102 176.491 176.300 0.149 0.000 1.417 379 M CA 0.346 55.763 55.300 0.195 0.000 1.653 379 M CB -1.423 31.365 32.600 0.314 0.000 1.079 379 M HN 0.137 nan 8.290 nan 0.000 0.558 380 S N 0.712 116.476 115.700 0.107 0.000 2.404 380 S HA 0.166 4.644 4.470 0.013 0.000 0.309 380 S C 1.242 175.882 174.600 0.068 0.000 1.076 380 S CA -0.507 57.739 58.200 0.077 0.000 1.095 380 S CB 0.751 63.983 63.200 0.052 0.000 0.972 380 S HN 0.662 nan 8.310 nan 0.000 0.484 381 S N 1.476 117.212 115.700 0.061 0.000 2.603 381 S HA -0.097 4.381 4.470 0.013 0.000 0.229 381 S C 0.702 175.319 174.600 0.029 0.000 0.972 381 S CA 0.671 58.897 58.200 0.042 0.000 0.935 381 S CB -0.407 62.812 63.200 0.031 0.000 0.769 381 S HN 0.768 nan 8.310 nan 0.000 0.536 382 D N -0.164 120.253 120.400 0.030 0.000 2.369 382 D HA 0.101 4.748 4.640 0.013 0.000 0.211 382 D C 0.370 176.682 176.300 0.021 0.000 1.077 382 D CA -0.506 53.507 54.000 0.021 0.000 0.842 382 D CB -0.066 40.745 40.800 0.018 0.000 0.947 382 D HN 0.045 nan 8.370 nan 0.000 0.509 383 R N 1.791 122.307 120.500 0.027 0.000 2.537 383 R HA 0.151 4.498 4.340 0.013 0.000 0.281 383 R C -2.238 174.073 176.300 0.019 0.000 0.988 383 R CA -1.283 54.833 56.100 0.026 0.000 1.077 383 R CB -0.861 29.457 30.300 0.031 0.000 0.932 383 R HN 0.157 nan 8.270 nan 0.000 0.409 384 P HA 0.041 nan 4.420 nan 0.000 0.265 384 P C 0.732 178.038 177.300 0.010 0.000 1.193 384 P CA 0.703 63.811 63.100 0.012 0.000 0.765 384 P CB 0.560 32.268 31.700 0.013 0.000 0.823 385 G N 1.694 110.497 108.800 0.006 0.000 2.175 385 G HA2 -0.236 3.732 3.960 0.013 0.000 0.244 385 G HA3 -0.236 3.732 3.960 0.013 0.000 0.244 385 G C 0.048 174.948 174.900 0.001 0.000 0.982 385 G CA -0.434 44.667 45.100 0.002 0.000 0.641 385 G HN 0.459 nan 8.290 nan 0.000 0.527 386 L N 0.957 122.182 121.223 0.003 0.000 2.483 386 L HA 0.500 4.847 4.340 0.013 0.000 0.276 386 L C 1.255 178.121 176.870 -0.006 0.000 1.213 386 L CA 0.317 55.158 54.840 0.001 0.000 0.843 386 L CB 0.783 42.847 42.059 0.008 0.000 1.107 386 L HN 0.426 nan 8.230 nan 0.000 0.487 390 E N 0.973 121.138 120.200 -0.057 0.000 2.058 390 E HA -0.309 4.049 4.350 0.013 0.000 0.194 390 E C 2.118 178.638 176.600 -0.133 0.000 0.997 390 E CA 2.216 58.572 56.400 -0.074 0.000 0.801 390 E CB 0.088 29.748 29.700 -0.067 0.000 0.746 390 E HN 0.388 nan 8.360 nan 0.000 0.450 391 R N 0.646 121.033 120.500 -0.189 0.000 2.081 391 R HA -0.071 4.277 4.340 0.013 0.000 0.235 391 R C 2.146 178.130 176.300 -0.527 0.000 1.131 391 R CA 1.383 57.250 56.100 -0.388 0.000 0.960 391 R CB -0.408 29.673 30.300 -0.365 0.000 0.856 391 R HN 0.268 nan 8.270 nan 0.000 0.436 392 I N 0.236 120.675 120.570 -0.219 0.000 2.353 392 I HA -0.164 4.014 4.170 0.013 0.000 0.248 392 I C 2.368 178.512 176.117 0.045 0.000 1.119 392 I CA 1.448 62.741 61.300 -0.012 0.000 1.417 392 I CB -0.321 37.722 38.000 0.072 0.000 1.078 392 I HN 0.387 nan 8.210 nan 0.000 0.421 393 E N 1.677 121.873 120.200 -0.008 0.000 2.106 393 E HA -0.280 4.078 4.350 0.013 0.000 0.192 393 E C 2.269 178.885 176.600 0.026 0.000 0.984 393 E CA 1.141 57.558 56.400 0.028 0.000 0.806 393 E CB 0.015 29.718 29.700 0.005 0.000 0.750 393 E HN 0.326 nan 8.360 nan 0.000 0.458 394 K N -0.085 120.280 120.400 -0.058 0.000 2.097 394 K HA -0.181 4.146 4.320 0.013 0.000 0.205 394 K C 1.808 178.428 176.600 0.034 0.000 1.050 394 K CA 1.299 57.551 56.287 -0.059 0.000 0.938 394 K CB -0.301 32.106 32.500 -0.155 0.000 0.718 394 K HN 0.339 nan 8.250 nan 0.000 0.442 395 Y N 1.027 121.341 120.300 0.023 0.000 2.181 395 Y HA -0.225 4.333 4.550 0.012 0.000 0.288 395 Y C 2.879 178.839 175.900 0.099 0.000 1.146 395 Y CA 1.118 59.225 58.100 0.012 0.000 1.164 395 Y CB -0.035 38.485 38.460 0.100 0.000 0.982 395 Y HN 0.308 nan 8.280 nan 0.000 0.515 396 Q N 0.560 120.576 119.800 0.360 0.000 2.084 396 Q HA -0.219 4.129 4.340 0.013 0.000 0.202 396 Q C 1.447 177.613 176.000 0.277 0.000 0.978 396 Q CA 1.823 57.848 55.803 0.371 0.000 0.844 396 Q CB -0.040 28.848 28.738 0.250 0.000 0.898 396 Q HN 0.430 nan 8.270 nan 0.000 0.426 397 D N -0.312 120.189 120.400 0.168 0.000 2.123 397 D HA -0.151 4.496 4.640 0.013 0.000 0.196 397 D C 1.886 178.236 176.300 0.083 0.000 0.992 397 D CA 1.357 55.428 54.000 0.118 0.000 0.833 397 D CB -0.376 40.465 40.800 0.068 0.000 0.954 397 D HN 0.159 nan 8.370 nan 0.000 0.455 398 S N -0.824 114.895 115.700 0.031 0.000 2.368 398 S HA -0.138 4.340 4.470 0.013 0.000 0.225 398 S C 1.958 176.503 174.600 -0.092 0.000 1.030 398 S CA 0.842 58.992 58.200 -0.083 0.000 0.999 398 S CB -0.422 62.665 63.200 -0.188 0.000 0.844 398 S HN 0.209 nan 8.310 nan 0.000 0.459 399 F N 1.140 121.143 119.950 0.087 0.000 2.163 399 F HA 0.084 4.619 4.527 0.013 0.000 0.297 399 F C 2.159 178.061 175.800 0.170 0.000 1.094 399 F CA 0.830 58.884 58.000 0.091 0.000 1.290 399 F CB -0.233 38.826 39.000 0.098 0.000 1.017 399 F HN 0.170 nan 8.300 nan 0.000 0.483 400 L N -0.625 120.836 121.223 0.397 0.000 2.046 400 L HA -0.235 4.113 4.340 0.013 0.000 0.208 400 L C 2.362 179.329 176.870 0.161 0.000 1.077 400 L CA 0.686 55.779 54.840 0.423 0.000 0.747 400 L CB -0.561 41.720 42.059 0.371 0.000 0.896 400 L HN 0.192 nan 8.230 nan 0.000 0.432 401 L N -0.048 121.173 121.223 -0.004 0.000 2.027 401 L HA -0.102 4.245 4.340 0.013 0.000 0.206 401 L C 2.644 179.243 176.870 -0.452 0.000 1.074 401 L CA 2.007 56.668 54.840 -0.299 0.000 0.745 401 L CB -0.777 41.144 42.059 -0.229 0.000 0.898 401 L HN 0.140 nan 8.230 nan 0.000 0.433 402 A N -1.065 121.661 122.820 -0.157 0.000 1.908 402 A HA -0.273 4.055 4.320 0.013 0.000 0.218 402 A C 2.427 180.037 177.584 0.042 0.000 1.181 402 A CA 1.919 53.910 52.037 -0.076 0.000 0.627 402 A CB -1.196 17.792 19.000 -0.021 0.000 0.818 402 A HN 0.561 nan 8.150 nan 0.000 0.445 403 F N 0.152 120.070 119.950 -0.053 0.000 2.075 403 F HA -0.222 4.312 4.527 0.013 0.000 0.297 403 F C 2.484 178.176 175.800 -0.181 0.000 1.113 403 F CA 1.766 59.791 58.000 0.042 0.000 1.218 403 F CB -0.015 39.143 39.000 0.264 0.000 0.984 403 F HN 0.423 nan 8.300 nan 0.000 0.472 404 E N -0.533 119.331 120.200 -0.560 0.000 2.110 404 E HA -0.267 4.090 4.350 0.013 0.000 0.193 404 E C 1.794 178.206 176.600 -0.314 0.000 0.988 404 E CA 1.630 57.407 56.400 -1.037 0.000 0.804 404 E CB -0.275 28.587 29.700 -1.398 0.000 0.745 404 E HN 0.638 nan 8.360 nan 0.000 0.458 405 H N -1.737 117.223 119.070 -0.184 0.000 2.389 405 H HA -0.133 4.431 4.556 0.012 0.000 0.299 405 H C 1.831 177.145 175.328 -0.024 0.000 1.081 405 H CA 1.121 57.101 56.048 -0.114 0.000 1.345 405 H CB -0.053 29.617 29.762 -0.154 0.000 1.393 405 H HN 0.238 nan 8.280 nan 0.000 0.520 406 Y N 1.286 121.612 120.300 0.043 0.000 2.224 406 Y HA -0.197 4.361 4.550 0.012 0.000 0.289 406 Y C 2.206 178.281 175.900 0.292 0.000 1.146 406 Y CA 1.152 59.316 58.100 0.105 0.000 1.182 406 Y CB -0.283 38.250 38.460 0.122 0.000 0.983 406 Y HN 0.123 nan 8.280 nan 0.000 0.524 407 I N 0.056 120.816 120.570 0.316 0.000 2.315 407 I HA -0.324 3.854 4.170 0.013 0.000 0.248 407 I C 1.706 177.886 176.117 0.105 0.000 1.117 407 I CA 1.074 62.533 61.300 0.265 0.000 1.404 407 I CB -0.376 37.836 38.000 0.354 0.000 1.071 407 I HN 0.306 nan 8.210 nan 0.000 0.419 408 N N 0.513 119.258 118.700 0.075 0.000 2.120 408 N HA -0.257 4.491 4.740 0.013 0.000 0.188 408 N C 1.781 177.309 175.510 0.030 0.000 1.024 408 N CA 1.385 54.462 53.050 0.045 0.000 0.852 408 N CB -0.647 37.872 38.487 0.054 0.000 1.003 408 N HN 0.436 nan 8.380 nan 0.000 0.424 409 Y N 1.862 122.115 120.300 -0.078 0.000 2.274 409 Y HA -0.045 4.513 4.550 0.013 0.000 0.290 409 Y C 2.057 177.862 175.900 -0.159 0.000 1.145 409 Y CA 1.380 59.429 58.100 -0.084 0.000 1.203 409 Y CB 0.057 38.490 38.460 -0.045 0.000 0.984 409 Y HN -0.099 nan 8.280 nan 0.000 0.533 410 R N 1.031 121.312 120.500 -0.366 0.000 2.153 410 R HA -0.033 4.315 4.340 0.013 0.000 0.218 410 R C 0.238 176.248 176.300 -0.483 0.000 1.072 410 R CA 0.865 56.650 56.100 -0.525 0.000 0.990 410 R CB -0.323 29.734 30.300 -0.404 0.000 0.889 410 R HN 0.355 nan 8.270 nan 0.000 0.452 411 K N 1.575 121.790 120.400 -0.309 0.000 3.689 411 K HA -0.163 4.164 4.320 0.013 0.000 0.276 411 K C -0.720 175.703 176.600 -0.295 0.000 0.932 411 K CA 0.424 56.566 56.287 -0.241 0.000 0.758 411 K CB -1.343 31.029 32.500 -0.214 0.000 1.500 411 K HN 0.407 nan 8.250 nan 0.000 0.448 412 H N 0.087 118.943 119.070 -0.356 0.000 2.928 412 H HA 0.188 4.751 4.556 0.012 0.000 0.338 412 H C 1.362 176.546 175.328 -0.240 0.000 1.047 412 H CA 1.519 57.323 56.048 -0.407 0.000 1.435 412 H CB 0.504 29.698 29.762 -0.948 0.000 1.428 412 H HN 0.730 nan 8.280 nan 0.000 0.590 413 H N -1.064 117.973 119.070 -0.054 0.000 0.000 413 H HA 0.443 5.007 4.556 0.013 0.000 0.000 413 H C -1.556 173.769 175.328 -0.005 0.000 0.000 413 H CA -0.416 nan 56.048 nan 0.000 0.000 413 H CB 0.656 nan 29.762 nan 0.000 0.000 413 H HN 0.489 nan 8.280 nan 0.000 0.000 414 V N 1.470 121.393 119.914 0.016 0.000 2.444 414 V HA 0.563 4.691 4.120 0.013 0.000 0.294 414 V C 0.879 177.016 176.094 0.072 0.000 1.022 414 V CA -0.167 62.169 62.300 0.058 0.000 0.850 414 V CB 1.232 33.147 31.823 0.153 0.000 0.992 414 V HN 1.134 nan 8.190 nan 0.000 0.426 415 T N 3.950 118.518 114.554 0.022 0.000 2.918 415 T HA 0.186 4.543 4.350 0.013 0.000 0.302 415 T C 0.727 175.454 174.700 0.045 0.000 1.045 415 T CA 0.234 62.306 62.100 -0.048 0.000 1.114 415 T CB -0.131 68.686 68.868 -0.085 0.000 0.965 415 T HN 0.889 nan 8.240 nan 0.000 0.540 416 H N 2.627 121.756 119.070 0.098 0.000 2.655 416 H HA -0.178 4.385 4.556 0.010 0.000 0.313 416 H C 0.690 176.094 175.328 0.126 0.000 1.141 416 H CA 0.845 56.954 56.048 0.103 0.000 1.138 416 H CB -1.791 28.000 29.762 0.048 0.000 1.446 416 H HN 0.709 nan 8.280 nan 0.000 0.415 417 F N -0.351 119.659 119.950 0.099 0.000 2.046 417 F HA -0.228 4.306 4.527 0.010 0.000 0.297 417 F C 2.519 178.416 175.800 0.161 0.000 1.123 417 F CA 2.336 60.374 58.000 0.064 0.000 1.199 417 F CB -0.279 38.738 39.000 0.029 0.000 0.972 417 F HN 0.490 nan 8.300 nan 0.000 0.474 418 W N 2.091 123.486 121.300 0.158 0.000 2.317 418 W HA -0.208 4.459 4.660 0.012 0.000 0.318 418 W C -0.876 175.604 176.519 -0.065 0.000 1.227 418 W CA 1.652 59.002 57.345 0.007 0.000 1.269 418 W CB -1.729 27.754 29.460 0.039 0.000 1.155 418 W HN 0.039 nan 8.180 nan 0.000 0.484 419 P HA -0.182 nan 4.420 nan 0.000 0.216 419 P C 1.287 178.459 177.300 -0.214 0.000 1.150 419 P CA 2.438 65.426 63.100 -0.187 0.000 0.837 419 P CB -0.318 31.370 31.700 -0.021 0.000 0.786 420 K N -1.162 119.166 120.400 -0.121 0.000 2.097 420 K HA -0.099 4.228 4.320 0.013 0.000 0.205 420 K C 1.922 178.438 176.600 -0.141 0.000 1.050 420 K CA 0.860 57.106 56.287 -0.067 0.000 0.938 420 K CB -0.763 31.748 32.500 0.019 0.000 0.718 420 K HN 0.052 nan 8.250 nan 0.000 0.442 421 L N 1.486 122.536 121.223 -0.289 0.000 2.027 421 L HA -0.106 4.241 4.340 0.013 0.000 0.206 421 L C 1.903 178.480 176.870 -0.489 0.000 1.074 421 L CA 1.488 56.065 54.840 -0.438 0.000 0.745 421 L CB -0.497 41.266 42.059 -0.494 0.000 0.898 421 L HN 0.141 nan 8.230 nan 0.000 0.433 422 L N -1.608 119.241 121.223 -0.623 0.000 2.127 422 L HA -0.267 4.081 4.340 0.013 0.000 0.211 422 L C 2.523 179.195 176.870 -0.330 0.000 1.089 422 L CA 1.273 55.786 54.840 -0.546 0.000 0.757 422 L CB -0.463 41.209 42.059 -0.645 0.000 0.899 422 L HN 0.333 nan 8.230 nan 0.000 0.434 423 M N -0.792 118.641 119.600 -0.279 0.000 2.279 423 M HA -0.168 4.320 4.480 0.013 0.000 0.264 423 M C 2.086 178.266 176.300 -0.200 0.000 1.062 423 M CA 1.326 56.507 55.300 -0.197 0.000 1.099 423 M CB -0.194 32.316 32.600 -0.150 0.000 1.394 423 M HN 0.079 nan 8.290 nan 0.000 0.426 424 K N 0.063 120.305 120.400 -0.263 0.000 2.148 424 K HA -0.014 4.313 4.320 0.013 0.000 0.204 424 K C 1.943 178.419 176.600 -0.206 0.000 1.050 424 K CA 0.967 57.093 56.287 -0.268 0.000 0.942 424 K CB -0.911 31.355 32.500 -0.391 0.000 0.724 424 K HN 0.229 nan 8.250 nan 0.000 0.446 425 V N 1.422 121.216 119.914 -0.200 0.000 2.287 425 V HA -0.251 3.876 4.120 0.013 0.000 0.248 425 V C 2.170 178.195 176.094 -0.115 0.000 1.053 425 V CA 2.224 64.438 62.300 -0.145 0.000 1.027 425 V CB -0.822 30.918 31.823 -0.139 0.000 0.646 425 V HN 0.337 nan 8.190 nan 0.000 0.447 426 T N -0.461 114.021 114.554 -0.119 0.000 2.720 426 T HA -0.200 4.157 4.350 0.013 0.000 0.268 426 T C 1.655 176.307 174.700 -0.079 0.000 1.037 426 T CA 1.728 63.775 62.100 -0.089 0.000 1.144 426 T CB -0.386 68.429 68.868 -0.089 0.000 0.864 426 T HN 0.483 nan 8.240 nan 0.000 0.444 427 D N 1.012 121.353 120.400 -0.098 0.000 2.117 427 D HA 0.006 4.654 4.640 0.013 0.000 0.197 427 D C 2.134 178.386 176.300 -0.079 0.000 0.987 427 D CA 0.689 54.636 54.000 -0.087 0.000 0.829 427 D CB -0.402 40.333 40.800 -0.108 0.000 0.961 427 D HN 0.309 nan 8.370 nan 0.000 0.460 428 L N 0.169 121.334 121.223 -0.096 0.000 2.083 428 L HA -0.149 4.199 4.340 0.013 0.000 0.209 428 L C 2.540 179.376 176.870 -0.055 0.000 1.083 428 L CA 0.798 55.586 54.840 -0.087 0.000 0.752 428 L CB -0.164 41.831 42.059 -0.106 0.000 0.899 428 L HN -0.077 nan 8.230 nan 0.000 0.433 429 R N -0.511 119.960 120.500 -0.049 0.000 2.083 429 R HA -0.168 4.179 4.340 0.013 0.000 0.237 429 R C 2.333 178.627 176.300 -0.009 0.000 1.137 429 R CA 1.603 57.688 56.100 -0.025 0.000 0.951 429 R CB -0.148 30.135 30.300 -0.028 0.000 0.851 429 R HN 0.146 nan 8.270 nan 0.000 0.434 430 M N -0.234 119.355 119.600 -0.018 0.000 2.117 430 M HA -0.125 4.363 4.480 0.013 0.000 0.262 430 M C 2.297 178.603 176.300 0.010 0.000 1.065 430 M CA 1.521 56.819 55.300 -0.004 0.000 1.114 430 M CB -0.730 31.861 32.600 -0.015 0.000 1.361 430 M HN 0.183 nan 8.290 nan 0.000 0.408 431 I N -0.095 120.473 120.570 -0.004 0.000 2.226 431 I HA -0.219 3.958 4.170 0.013 0.000 0.245 431 I C 2.554 178.697 176.117 0.043 0.000 1.100 431 I CA 1.400 62.705 61.300 0.008 0.000 1.374 431 I CB -0.852 37.130 38.000 -0.029 0.000 1.057 431 I HN 0.337 nan 8.210 nan 0.000 0.413 432 G N 0.581 109.401 108.800 0.034 0.000 2.446 432 G HA2 -0.119 3.849 3.960 0.013 0.000 0.217 432 G HA3 -0.119 3.849 3.960 0.013 0.000 0.217 432 G C 1.033 176.008 174.900 0.124 0.000 1.168 432 G CA 0.650 45.797 45.100 0.078 0.000 0.771 432 G HN 0.494 nan 8.290 nan 0.000 0.551 436 A N 1.146 123.970 122.820 0.007 0.000 1.883 436 A HA -0.169 4.159 4.320 0.013 0.000 0.217 436 A C 2.524 180.134 177.584 0.043 0.000 1.186 436 A CA 2.527 54.580 52.037 0.027 0.000 0.624 436 A CB -0.951 18.114 19.000 0.108 0.000 0.822 436 A HN 0.421 nan 8.150 nan 0.000 0.444 437 S N -1.072 114.664 115.700 0.060 0.000 2.368 437 S HA -0.174 4.304 4.470 0.013 0.000 0.225 437 S C 2.218 176.929 174.600 0.183 0.000 1.030 437 S CA 1.206 59.461 58.200 0.093 0.000 0.999 437 S CB -0.371 62.905 63.200 0.126 0.000 0.844 437 S HN 0.492 nan 8.310 nan 0.000 0.459 438 R N 0.279 120.864 120.500 0.141 0.000 2.096 438 R HA -0.015 4.333 4.340 0.013 0.000 0.235 438 R C 1.910 178.309 176.300 0.165 0.000 1.127 438 R CA 1.143 57.340 56.100 0.162 0.000 0.968 438 R CB -1.520 28.835 30.300 0.091 0.000 0.861 438 R HN 0.586 nan 8.270 nan 0.000 0.440 439 F N 1.423 121.281 119.950 -0.153 0.000 2.171 439 F HA -0.088 4.446 4.527 0.012 0.000 0.300 439 F C 1.989 177.767 175.800 -0.036 0.000 1.090 439 F CA 1.051 58.987 58.000 -0.107 0.000 1.293 439 F CB -0.359 38.463 39.000 -0.298 0.000 1.013 439 F HN -0.109 nan 8.300 nan 0.000 0.486 440 L N -0.812 120.299 121.223 -0.187 0.000 2.056 440 L HA -0.244 4.103 4.340 0.013 0.000 0.207 440 L C 2.435 179.146 176.870 -0.265 0.000 1.078 440 L CA 1.644 56.291 54.840 -0.321 0.000 0.749 440 L CB -1.057 40.845 42.059 -0.261 0.000 0.901 440 L HN 0.147 nan 8.230 nan 0.000 0.433 441 H N -1.090 117.929 119.070 -0.086 0.000 2.421 441 H HA -0.134 4.430 4.556 0.013 0.000 0.298 441 H C 2.369 177.674 175.328 -0.039 0.000 1.087 441 H CA 1.495 57.514 56.048 -0.048 0.000 1.330 441 H CB 0.019 29.774 29.762 -0.012 0.000 1.388 441 H HN 0.224 nan 8.280 nan 0.000 0.526 442 M N 0.533 120.200 119.600 0.111 0.000 2.077 442 M HA -0.146 4.342 4.480 0.013 0.000 0.261 442 M C 1.968 178.330 176.300 0.103 0.000 1.070 442 M CA 1.520 56.907 55.300 0.146 0.000 1.125 442 M CB -0.052 32.785 32.600 0.395 0.000 1.339 442 M HN 0.266 nan 8.290 nan 0.000 0.409 443 K N -0.232 120.111 120.400 -0.096 0.000 2.555 443 K HA 0.025 4.352 4.320 0.013 0.000 0.193 443 K C 1.161 177.692 176.600 -0.116 0.000 1.032 443 K CA 0.581 56.761 56.287 -0.178 0.000 1.004 443 K CB -0.146 32.007 32.500 -0.579 0.000 0.804 443 K HN 0.189 nan 8.250 nan 0.000 0.496 444 V N 1.151 121.013 119.914 -0.087 0.000 2.992 444 V HA -0.063 4.065 4.120 0.013 0.000 0.250 444 V C 1.652 177.731 176.094 -0.024 0.000 1.090 444 V CA 1.213 63.477 62.300 -0.061 0.000 1.101 444 V CB 0.069 31.854 31.823 -0.063 0.000 0.743 444 V HN 0.364 nan 8.190 nan 0.000 0.468 445 E N -1.112 119.080 120.200 -0.013 0.000 2.068 445 E HA 0.071 4.428 4.350 0.013 0.000 0.201 445 E C 0.886 177.462 176.600 -0.041 0.000 0.947 445 E CA 0.296 56.680 56.400 -0.027 0.000 0.909 445 E CB -0.055 29.621 29.700 -0.040 0.000 1.015 445 E HN 0.388 nan 8.360 nan 0.000 0.484 446 C N 3.808 123.048 119.300 -0.101 0.000 2.745 446 C HA 0.010 4.478 4.460 0.013 0.000 0.402 446 C C -1.473 173.547 174.990 0.050 0.000 1.261 446 C CA -1.068 57.854 59.018 -0.159 0.000 1.908 446 C CB -0.536 26.870 27.740 -0.557 0.000 2.707 446 C HN 0.413 nan 8.230 nan 0.000 0.672 447 P HA 0.136 nan 4.420 nan 0.000 0.302 447 P C 0.538 178.035 177.300 0.329 0.000 1.301 447 P CA 0.545 63.726 63.100 0.135 0.000 0.745 447 P CB 0.217 31.970 31.700 0.089 0.000 1.331 448 T N -5.826 108.894 114.554 0.277 0.000 3.037 448 T HA 0.091 4.449 4.350 0.013 0.000 0.252 448 T C 1.904 176.846 174.700 0.404 0.000 1.073 448 T CA 0.874 63.197 62.100 0.372 0.000 1.091 448 T CB -1.204 67.765 68.868 0.169 0.000 0.935 448 T HN 0.413 nan 8.240 nan 0.000 0.488 449 E N 1.187 121.536 120.200 0.249 0.000 2.418 449 E HA 0.416 4.774 4.350 0.013 0.000 0.197 449 E C 2.185 178.889 176.600 0.174 0.000 1.026 449 E CA 0.931 57.442 56.400 0.185 0.000 0.862 449 E CB -1.317 28.450 29.700 0.112 0.000 0.799 449 E HN 0.822 nan 8.360 nan 0.000 0.518 450 L N -1.341 119.992 121.223 0.184 0.000 2.492 450 L HA 0.545 4.893 4.340 0.013 0.000 0.223 450 L C 1.060 177.911 176.870 -0.031 0.000 1.132 450 L CA 0.377 55.258 54.840 0.068 0.000 0.850 450 L CB -0.853 41.240 42.059 0.056 0.000 0.966 450 L HN 0.369 nan 8.230 nan 0.000 0.454 451 F N 0.645 120.734 119.950 0.233 0.000 2.405 451 F HA 0.597 5.132 4.527 0.012 0.000 0.355 451 F C -1.864 174.049 175.800 0.189 0.000 1.121 451 F CA -3.115 55.026 58.000 0.235 0.000 1.112 451 F CB 0.676 39.942 39.000 0.443 0.000 1.126 451 F HN -0.088 nan 8.300 nan 0.000 0.481 452 P HA 0.075 nan 4.420 nan 0.000 0.268 452 P C -2.079 175.399 177.300 0.297 0.000 1.205 452 P CA -1.006 62.224 63.100 0.216 0.000 0.771 452 P CB 0.400 32.185 31.700 0.142 0.000 0.858 453 P HA -0.170 nan 4.420 nan 0.000 0.216 453 P C 1.370 178.766 177.300 0.160 0.000 1.153 453 P CA 0.920 64.123 63.100 0.172 0.000 0.858 453 P CB -0.080 31.689 31.700 0.113 0.000 0.789 454 L N -1.938 119.375 121.223 0.150 0.000 2.156 454 L HA -0.012 4.336 4.340 0.013 0.000 0.208 454 L C 2.185 179.128 176.870 0.122 0.000 1.095 454 L CA 1.417 56.317 54.840 0.101 0.000 0.770 454 L CB -1.320 40.786 42.059 0.079 0.000 0.914 454 L HN -0.157 nan 8.230 nan 0.000 0.439 455 F N -0.517 119.497 119.950 0.105 0.000 2.171 455 F HA -0.228 4.306 4.527 0.012 0.000 0.300 455 F C 2.008 177.911 175.800 0.171 0.000 1.090 455 F CA 1.708 59.823 58.000 0.191 0.000 1.293 455 F CB -0.147 39.024 39.000 0.285 0.000 1.013 455 F HN 0.045 nan 8.300 nan 0.000 0.486 456 L N -0.153 121.234 121.223 0.273 0.000 2.056 456 L HA -0.176 4.172 4.340 0.013 0.000 0.207 456 L C 2.448 179.329 176.870 0.019 0.000 1.078 456 L CA 1.472 56.417 54.840 0.175 0.000 0.749 456 L CB -0.759 41.447 42.059 0.245 0.000 0.901 456 L HN 0.112 nan 8.230 nan 0.000 0.433 457 E N -0.317 119.881 120.200 -0.002 0.000 2.085 457 E HA -0.216 4.142 4.350 0.013 0.000 0.194 457 E C 2.237 178.738 176.600 -0.165 0.000 0.994 457 E CA 1.536 57.904 56.400 -0.053 0.000 0.801 457 E CB -0.032 29.647 29.700 -0.036 0.000 0.743 457 E HN 0.287 nan 8.360 nan 0.000 0.453 458 V N 0.009 119.722 119.914 -0.336 0.000 2.379 458 V HA -0.176 3.951 4.120 0.013 0.000 0.245 458 V C 1.525 177.184 176.094 -0.724 0.000 1.044 458 V CA 1.513 63.449 62.300 -0.606 0.000 1.036 458 V CB -0.289 30.967 31.823 -0.945 0.000 0.664 458 V HN 0.206 nan 8.190 nan 0.000 0.453 459 F N 0.241 119.958 119.950 -0.388 0.000 2.695 459 F HA 0.287 4.822 4.527 0.013 0.000 0.303 459 F C 1.079 176.804 175.800 -0.125 0.000 1.091 459 F CA 0.065 57.819 58.000 -0.410 0.000 1.300 459 F CB -0.458 37.933 39.000 -1.015 0.000 1.071 459 F HN 0.344 nan 8.300 nan 0.000 0.578 460 E N 0.000 120.218 120.200 0.030 0.000 2.725 460 E HA 0.000 4.358 4.350 0.013 0.000 0.291 460 E CA 0.000 56.463 56.400 0.104 0.000 0.976 460 E CB 0.000 29.737 29.700 0.062 0.000 0.812 460 E HN 0.000 nan 8.360 nan 0.000 0.440