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 3imy_1_A DATA FIRST_RESID 201 DATA SEQUENCE MEELQKSIGH KPEPTDEEWE LIKTVTEAHV ATNAQGSHWK QKRKFLPEDI DATA SEQUENCE GQXXXXXXXX XXKVDLEAFS HFTKIITPAI TRVVDFAKKL PMFXELPCED DATA SEQUENCE QIILLKGCCM EIMSLRAAVR YDPESETLTL NGEMAVTRGQ LKNGGLGVVS DATA SEQUENCE DAIFDLGMSL SSFNLDDTEV ALLQAVLLMS SDRPGLAXVE RIEKYQDSFL DATA SEQUENCE LAFEHYINYR KHHVTHFWPK LLMKVTDLRM IGAXHASRFL HMKVECPTEL DATA SEQUENCE FPPLFLEVFE D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.304 176.300 0.007 0.000 1.140 201 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 201 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 202 E N 0.801 121.016 120.200 0.025 0.000 2.006 202 E HA -0.084 4.275 4.350 0.014 0.000 0.192 202 E C 1.353 177.976 176.600 0.039 0.000 0.993 202 E CA 2.063 58.489 56.400 0.044 0.000 0.808 202 E CB 0.256 29.993 29.700 0.063 0.000 0.764 202 E HN 0.430 nan 8.360 nan 0.000 0.449 203 E N 0.121 120.341 120.200 0.034 0.000 2.130 203 E HA -0.183 4.176 4.350 0.014 0.000 0.196 203 E C 2.098 178.715 176.600 0.028 0.000 0.998 203 E CA 0.683 57.102 56.400 0.032 0.000 0.806 203 E CB -0.465 29.251 29.700 0.028 0.000 0.738 203 E HN 0.230 nan 8.360 nan 0.000 0.459 204 L N 0.835 122.069 121.223 0.019 0.000 2.044 204 L HA -0.137 4.212 4.340 0.014 0.000 0.205 204 L C 2.442 179.322 176.870 0.017 0.000 1.075 204 L CA 1.717 56.565 54.840 0.014 0.000 0.747 204 L CB -0.466 41.594 42.059 0.003 0.000 0.903 204 L HN 0.090 nan 8.230 nan 0.000 0.435 205 Q N -0.713 119.095 119.800 0.013 0.000 2.096 205 Q HA -0.274 4.075 4.340 0.014 0.000 0.204 205 Q C 2.174 178.214 176.000 0.067 0.000 0.982 205 Q CA 2.072 57.889 55.803 0.023 0.000 0.850 205 Q CB 0.021 28.765 28.738 0.009 0.000 0.901 205 Q HN 0.468 nan 8.270 nan 0.000 0.422 206 K N -0.145 120.290 120.400 0.058 0.000 1.969 206 K HA -0.193 4.136 4.320 0.014 0.000 0.216 206 K C 2.278 178.912 176.600 0.055 0.000 1.048 206 K CA 1.687 58.010 56.287 0.061 0.000 0.948 206 K CB -0.445 32.088 32.500 0.055 0.000 0.726 206 K HN 0.273 nan 8.250 nan 0.000 0.442 207 S N 1.457 117.184 115.700 0.045 0.000 2.393 207 S HA -0.260 4.219 4.470 0.014 0.000 0.234 207 S C 2.021 176.645 174.600 0.039 0.000 1.064 207 S CA 1.891 60.114 58.200 0.038 0.000 1.088 207 S CB -1.002 62.216 63.200 0.030 0.000 0.939 207 S HN 0.295 nan 8.310 nan 0.000 0.448 208 I N 1.178 121.772 120.570 0.041 0.000 2.142 208 I HA 0.074 4.253 4.170 0.014 0.000 0.240 208 I C 2.303 178.454 176.117 0.055 0.000 1.078 208 I CA 1.310 62.637 61.300 0.044 0.000 1.343 208 I CB -0.943 37.083 38.000 0.044 0.000 1.046 208 I HN 0.673 nan 8.210 nan 0.000 0.405 209 G N -0.692 108.152 108.800 0.074 0.000 2.240 209 G HA2 -0.153 3.816 3.960 0.014 0.000 0.181 209 G HA3 -0.153 3.816 3.960 0.014 0.000 0.181 209 G C -0.055 174.891 174.900 0.076 0.000 1.028 209 G CA -0.545 44.594 45.100 0.064 0.000 0.760 209 G HN 0.418 nan 8.290 nan 0.000 0.508 210 H N 1.721 120.793 119.070 0.004 0.000 2.803 210 H HA 0.530 5.096 4.556 0.015 0.000 0.330 210 H C 0.186 175.510 175.328 -0.006 0.000 1.057 210 H CA 0.367 56.413 56.048 -0.003 0.000 1.458 210 H CB 0.704 30.459 29.762 -0.011 0.000 1.470 210 H HN -0.121 nan 8.280 nan 0.000 0.560 211 K N 7.493 127.774 120.400 -0.198 0.000 2.244 211 K HA 0.216 4.545 4.320 0.014 0.000 0.263 211 K C -2.616 173.925 176.600 -0.098 0.000 1.103 211 K CA -1.952 54.277 56.287 -0.097 0.000 0.966 211 K CB 0.831 33.277 32.500 -0.090 0.000 1.429 211 K HN 0.568 nan 8.250 nan 0.000 0.434 212 P HA 0.052 nan 4.420 nan 0.000 0.267 212 P C -0.224 176.966 177.300 -0.183 0.000 1.205 212 P CA 0.157 63.216 63.100 -0.069 0.000 0.765 212 P CB 0.754 32.302 31.700 -0.253 0.000 0.828 213 E N 4.353 124.490 120.200 -0.104 0.000 2.292 213 E HA 0.328 4.687 4.350 0.014 0.000 0.258 213 E C -2.237 174.260 176.600 -0.171 0.000 1.115 213 E CA -2.227 54.150 56.400 -0.038 0.000 0.929 213 E CB -0.261 29.515 29.700 0.126 0.000 1.161 213 E HN 0.324 nan 8.360 nan 0.000 0.453 214 P HA -0.061 nan 4.420 nan 0.000 0.265 214 P C -0.201 176.939 177.300 -0.266 0.000 1.193 214 P CA 0.234 63.042 63.100 -0.486 0.000 0.765 214 P CB 0.296 31.056 31.700 -1.568 0.000 0.823 215 T N -0.886 113.600 114.554 -0.113 0.000 2.726 215 T HA 0.078 4.437 4.350 0.014 0.000 0.294 215 T C 0.971 175.765 174.700 0.156 0.000 1.013 215 T CA -0.263 61.857 62.100 0.034 0.000 0.996 215 T CB 0.344 69.229 68.868 0.028 0.000 1.016 215 T HN 0.259 nan 8.240 nan 0.000 0.529 216 D N 0.024 120.539 120.400 0.192 0.000 2.178 216 D HA -0.081 4.567 4.640 0.014 0.000 0.201 216 D C 1.987 178.387 176.300 0.166 0.000 0.980 216 D CA 1.217 55.351 54.000 0.224 0.000 0.842 216 D CB 0.006 40.882 40.800 0.127 0.000 0.948 216 D HN 0.708 nan 8.370 nan 0.000 0.472 217 E N 0.695 120.950 120.200 0.092 0.000 2.028 217 E HA -0.135 4.224 4.350 0.014 0.000 0.191 217 E C 2.005 178.629 176.600 0.041 0.000 0.988 217 E CA 0.630 57.062 56.400 0.053 0.000 0.799 217 E CB 0.036 29.750 29.700 0.023 0.000 0.755 217 E HN 0.356 nan 8.360 nan 0.000 0.447 218 E N -0.119 120.085 120.200 0.006 0.000 2.118 218 E HA -0.200 4.159 4.350 0.014 0.000 0.195 218 E C 1.764 178.333 176.600 -0.051 0.000 0.992 218 E CA 0.964 57.326 56.400 -0.064 0.000 0.804 218 E CB -0.153 29.481 29.700 -0.111 0.000 0.741 218 E HN 0.383 nan 8.360 nan 0.000 0.458 219 W N 1.258 122.573 121.300 0.025 0.000 2.363 219 W HA -0.137 4.531 4.660 0.014 0.000 0.296 219 W C 2.333 178.853 176.519 0.003 0.000 1.212 219 W CA 0.666 58.018 57.345 0.012 0.000 1.260 219 W CB 0.084 29.539 29.460 -0.009 0.000 1.131 219 W HN 0.136 nan 8.180 nan 0.000 0.530 220 E N 0.192 120.528 120.200 0.227 0.000 2.051 220 E HA -0.260 4.099 4.350 0.014 0.000 0.192 220 E C 2.107 178.759 176.600 0.087 0.000 0.991 220 E CA 1.354 57.831 56.400 0.129 0.000 0.799 220 E CB -0.364 29.383 29.700 0.079 0.000 0.748 220 E HN 0.086 nan 8.360 nan 0.000 0.449 221 L N 1.045 122.297 121.223 0.048 0.000 2.042 221 L HA -0.183 4.165 4.340 0.014 0.000 0.210 221 L C 2.028 178.934 176.870 0.059 0.000 1.076 221 L CA 1.578 56.426 54.840 0.014 0.000 0.749 221 L CB -0.367 41.653 42.059 -0.065 0.000 0.893 221 L HN 0.218 nan 8.230 nan 0.000 0.432 222 I N -0.284 120.323 120.570 0.062 0.000 2.286 222 I HA -0.281 3.897 4.170 0.014 0.000 0.248 222 I C 2.554 178.719 176.117 0.079 0.000 1.115 222 I CA 1.517 62.842 61.300 0.043 0.000 1.392 222 I CB -0.507 37.506 38.000 0.021 0.000 1.065 222 I HN 0.336 nan 8.210 nan 0.000 0.418 223 K N 0.680 121.155 120.400 0.126 0.000 2.103 223 K HA -0.112 4.217 4.320 0.014 0.000 0.204 223 K C 1.905 178.547 176.600 0.070 0.000 1.052 223 K CA 1.665 58.014 56.287 0.104 0.000 0.945 223 K CB -0.387 32.178 32.500 0.107 0.000 0.722 223 K HN 0.175 nan 8.250 nan 0.000 0.443 224 T N 1.512 116.103 114.554 0.062 0.000 2.652 224 T HA -0.104 4.255 4.350 0.014 0.000 0.267 224 T C 1.976 176.704 174.700 0.046 0.000 1.039 224 T CA 1.962 64.086 62.100 0.040 0.000 1.153 224 T CB -0.182 68.702 68.868 0.026 0.000 0.863 224 T HN 0.047 nan 8.240 nan 0.000 0.428 225 V N 1.301 121.261 119.914 0.077 0.000 2.358 225 V HA -0.156 3.973 4.120 0.014 0.000 0.246 225 V C 2.742 178.927 176.094 0.153 0.000 1.047 225 V CA 1.921 64.283 62.300 0.103 0.000 1.035 225 V CB -1.284 30.613 31.823 0.124 0.000 0.658 225 V HN 0.512 nan 8.190 nan 0.000 0.452 226 T N -0.030 114.580 114.554 0.093 0.000 2.674 226 T HA -0.214 4.145 4.350 0.014 0.000 0.265 226 T C 1.836 176.608 174.700 0.120 0.000 1.039 226 T CA 1.861 64.021 62.100 0.100 0.000 1.150 226 T CB -0.299 68.603 68.868 0.057 0.000 0.864 226 T HN 0.594 nan 8.240 nan 0.000 0.427 227 E N 1.111 121.362 120.200 0.084 0.000 2.097 227 E HA -0.175 4.184 4.350 0.014 0.000 0.196 227 E C 2.541 179.187 176.600 0.077 0.000 1.000 227 E CA 1.142 57.578 56.400 0.060 0.000 0.804 227 E CB -0.285 29.440 29.700 0.041 0.000 0.740 227 E HN 0.489 nan 8.360 nan 0.000 0.454 228 A N 1.129 124.015 122.820 0.110 0.000 1.908 228 A HA -0.262 4.067 4.320 0.014 0.000 0.218 228 A C 1.999 179.797 177.584 0.356 0.000 1.181 228 A CA 2.072 54.196 52.037 0.145 0.000 0.627 228 A CB -0.756 18.232 19.000 -0.019 0.000 0.818 228 A HN 0.340 nan 8.150 nan 0.000 0.445 229 H N 0.135 119.376 119.070 0.285 0.000 2.293 229 H HA -0.078 4.487 4.556 0.014 0.000 0.300 229 H C 1.792 177.124 175.328 0.006 0.000 1.082 229 H CA 2.183 58.278 56.048 0.077 0.000 1.308 229 H CB -0.588 29.118 29.762 -0.093 0.000 1.375 229 H HN 0.105 nan 8.280 nan 0.000 0.495 230 V N 0.995 120.797 119.914 -0.187 0.000 2.594 230 V HA -0.212 3.916 4.120 0.014 0.000 0.253 230 V C 2.775 178.783 176.094 -0.143 0.000 1.069 230 V CA 1.537 63.680 62.300 -0.262 0.000 1.082 230 V CB -1.386 30.370 31.823 -0.112 0.000 0.680 230 V HN 0.679 nan 8.190 nan 0.000 0.469 231 A N 0.773 123.561 122.820 -0.053 0.000 1.930 231 A HA -0.149 4.180 4.320 0.014 0.000 0.217 231 A C 2.261 179.829 177.584 -0.027 0.000 1.175 231 A CA 2.046 54.069 52.037 -0.024 0.000 0.627 231 A CB -0.628 18.376 19.000 0.007 0.000 0.815 231 A HN 0.620 nan 8.150 nan 0.000 0.443 232 T N -3.252 111.292 114.554 -0.017 0.000 3.186 232 T HA 0.237 4.596 4.350 0.014 0.000 0.257 232 T C 0.006 174.668 174.700 -0.063 0.000 1.029 232 T CA -0.037 62.060 62.100 -0.005 0.000 0.916 232 T CB -0.500 68.411 68.868 0.073 0.000 1.041 232 T HN 0.210 nan 8.240 nan 0.000 0.562 233 N N 1.646 120.260 118.700 -0.144 0.000 2.569 233 N HA 0.552 5.301 4.740 0.014 0.000 0.254 233 N C -0.417 175.004 175.510 -0.148 0.000 1.004 233 N CA -0.430 52.493 53.050 -0.211 0.000 0.904 233 N CB 1.272 39.448 38.487 -0.519 0.000 1.165 233 N HN 0.370 nan 8.380 nan 0.000 0.513 234 A N 3.674 126.440 122.820 -0.091 0.000 2.517 234 A HA 0.198 4.526 4.320 0.014 0.000 0.284 234 A C 0.087 177.666 177.584 -0.008 0.000 1.195 234 A CA 0.368 52.381 52.037 -0.039 0.000 0.873 234 A CB -0.471 18.518 19.000 -0.019 0.000 1.055 234 A HN 0.733 nan 8.150 nan 0.000 0.538 235 Q N -1.003 118.800 119.800 0.006 0.000 2.467 235 Q HA -0.095 4.254 4.340 0.014 0.000 0.035 235 Q C -0.144 175.902 176.000 0.077 0.000 1.486 235 Q CA 1.404 57.243 55.803 0.060 0.000 0.212 235 Q CB -1.451 27.354 28.738 0.111 0.000 3.735 235 Q HN 2.057 nan 8.270 nan 0.000 0.308 236 G N -1.074 107.800 108.800 0.123 0.000 2.673 236 G HA2 0.504 4.473 3.960 0.014 0.000 0.292 236 G HA3 0.504 4.473 3.960 0.014 0.000 0.292 236 G C -0.010 174.939 174.900 0.082 0.000 1.450 236 G CA 0.808 45.985 45.100 0.129 0.000 0.837 236 G HN 1.306 nan 8.290 nan 0.000 0.505 237 S N -0.587 115.143 115.700 0.050 0.000 3.011 237 S HA -0.224 4.255 4.470 0.014 0.000 0.278 237 S C 0.585 174.806 174.600 -0.632 0.000 1.300 237 S CA 2.101 60.147 58.200 -0.256 0.000 1.248 237 S CB -0.915 62.071 63.200 -0.358 0.000 1.517 237 S HN 1.154 nan 8.310 nan 0.000 0.685 238 H N -1.129 117.983 119.070 0.069 0.000 3.385 238 H HA 0.164 4.728 4.556 0.015 0.000 0.205 238 H C 0.623 175.962 175.328 0.018 0.000 1.317 238 H CA 0.150 56.180 56.048 -0.031 0.000 1.289 238 H CB -0.937 28.823 29.762 -0.004 0.000 2.427 238 H HN 0.644 nan 8.280 nan 0.000 0.522 239 W N 0.373 121.706 121.300 0.056 0.000 2.942 239 W HA 0.253 4.920 4.660 0.012 0.000 0.263 239 W C 0.814 177.339 176.519 0.009 0.000 1.296 239 W CA -0.201 57.156 57.345 0.019 0.000 1.504 239 W CB -0.035 29.417 29.460 -0.014 0.000 1.096 239 W HN -0.028 nan 8.180 nan 0.000 0.639 240 K N 1.274 121.305 120.400 -0.615 0.000 2.021 240 K HA -0.135 4.194 4.320 0.014 0.000 0.205 240 K C 2.008 178.496 176.600 -0.187 0.000 1.047 240 K CA 1.740 57.686 56.287 -0.569 0.000 0.943 240 K CB -0.230 31.827 32.500 -0.739 0.000 0.725 240 K HN 0.011 nan 8.250 nan 0.000 0.439 241 Q N 1.166 120.898 119.800 -0.113 0.000 2.234 241 Q HA -0.138 4.211 4.340 0.014 0.000 0.206 241 Q C 1.661 177.662 176.000 0.001 0.000 0.980 241 Q CA 1.352 57.137 55.803 -0.030 0.000 0.869 241 Q CB -0.151 28.570 28.738 -0.030 0.000 0.912 241 Q HN 0.188 nan 8.270 nan 0.000 0.436 242 K N 1.222 121.627 120.400 0.008 0.000 2.459 242 K HA -0.011 4.318 4.320 0.014 0.000 0.193 242 K C 0.081 176.699 176.600 0.030 0.000 1.030 242 K CA -0.171 56.137 56.287 0.035 0.000 1.026 242 K CB 0.282 32.822 32.500 0.067 0.000 0.809 242 K HN 0.207 nan 8.250 nan 0.000 0.504 243 R N 1.166 121.663 120.500 -0.004 0.000 2.441 243 R HA 0.137 4.486 4.340 0.014 0.000 0.284 243 R C -0.907 175.340 176.300 -0.087 0.000 1.070 243 R CA -0.474 55.580 56.100 -0.075 0.000 1.047 243 R CB 0.800 30.992 30.300 -0.181 0.000 1.016 243 R HN -0.162 nan 8.270 nan 0.000 0.477 244 K N 4.227 124.579 120.400 -0.079 0.000 2.449 244 K HA 0.193 4.521 4.320 0.014 0.000 0.257 244 K C -1.223 175.377 176.600 -0.001 0.000 0.989 244 K CA -0.672 55.634 56.287 0.031 0.000 0.916 244 K CB 0.625 33.162 32.500 0.062 0.000 1.136 244 K HN 0.442 nan 8.250 nan 0.000 0.439 245 F N 3.767 123.744 119.950 0.046 0.000 2.578 245 F HA 0.044 4.579 4.527 0.013 0.000 0.381 245 F C 0.713 176.534 175.800 0.035 0.000 1.069 245 F CA -0.372 57.657 58.000 0.048 0.000 1.231 245 F CB 0.188 39.210 39.000 0.036 0.000 1.086 245 F HN 0.398 nan 8.300 nan 0.000 0.564 246 L N 7.132 128.456 121.223 0.168 0.000 2.462 246 L HA 0.264 4.613 4.340 0.014 0.000 0.272 246 L C -2.065 174.843 176.870 0.064 0.000 1.166 246 L CA -1.563 53.319 54.840 0.071 0.000 0.880 246 L CB -0.143 41.938 42.059 0.036 0.000 1.142 246 L HN 0.338 nan 8.230 nan 0.000 0.473 247 P HA -0.116 nan 4.420 nan 0.000 0.255 247 P C 0.339 177.637 177.300 -0.004 0.000 1.161 247 P CA 0.435 63.537 63.100 0.003 0.000 0.768 247 P CB 0.322 32.005 31.700 -0.029 0.000 0.746 248 E N 3.742 123.952 120.200 0.017 0.000 2.333 248 E HA -0.253 4.106 4.350 0.014 0.000 0.200 248 E C 0.848 177.448 176.600 -0.000 0.000 1.010 248 E CA 1.217 57.627 56.400 0.017 0.000 0.841 248 E CB -0.045 29.665 29.700 0.016 0.000 0.757 248 E HN 0.522 nan 8.360 nan 0.000 0.508 249 D N 0.042 120.435 120.400 -0.012 0.000 2.340 249 D HA -0.039 4.610 4.640 0.014 0.000 0.220 249 D C 0.578 176.860 176.300 -0.030 0.000 1.039 249 D CA 0.008 53.998 54.000 -0.015 0.000 0.866 249 D CB 0.060 40.853 40.800 -0.012 0.000 0.913 249 D HN 0.242 nan 8.370 nan 0.000 0.523 250 I N 0.770 121.307 120.570 -0.054 0.000 2.315 250 I HA 0.309 4.488 4.170 0.014 0.000 0.291 250 I C 1.076 177.159 176.117 -0.057 0.000 1.006 250 I CA -0.159 61.085 61.300 -0.093 0.000 1.265 250 I CB 1.608 39.474 38.000 -0.223 0.000 1.387 250 I HN 0.103 nan 8.210 nan 0.000 0.475 251 G N 4.190 112.970 108.800 -0.034 0.000 2.171 251 G HA2 -0.220 3.749 3.960 0.014 0.000 0.238 251 G HA3 -0.220 3.749 3.960 0.014 0.000 0.238 251 G C -0.002 174.910 174.900 0.019 0.000 1.039 251 G CA -0.329 44.776 45.100 0.009 0.000 0.759 251 G HN 0.652 nan 8.290 nan 0.000 0.501 264 V N 2.234 122.121 119.914 -0.045 0.000 2.406 264 V HA 0.055 4.184 4.120 0.014 0.000 0.272 264 V C 0.107 176.183 176.094 -0.031 0.000 1.043 264 V CA -0.350 61.925 62.300 -0.042 0.000 0.915 264 V CB 1.111 32.845 31.823 -0.148 0.000 0.988 264 V HN 0.683 nan 8.190 nan 0.000 0.466 265 D N 4.967 125.380 120.400 0.020 0.000 2.349 265 D HA 0.055 4.704 4.640 0.014 0.000 0.266 265 D C 1.042 177.370 176.300 0.045 0.000 1.293 265 D CA 0.066 54.079 54.000 0.022 0.000 0.926 265 D CB 1.008 41.826 40.800 0.030 0.000 1.090 265 D HN 0.499 nan 8.370 nan 0.000 0.502 266 L N 3.072 124.307 121.223 0.020 0.000 2.201 266 L HA -0.093 4.256 4.340 0.014 0.000 0.212 266 L C 2.346 179.273 176.870 0.095 0.000 1.105 266 L CA 0.606 55.480 54.840 0.058 0.000 0.775 266 L CB -0.289 41.768 42.059 -0.004 0.000 0.913 266 L HN 0.513 nan 8.230 nan 0.000 0.440 267 E N 0.802 121.034 120.200 0.054 0.000 2.051 267 E HA -0.243 4.116 4.350 0.014 0.000 0.192 267 E C 2.254 178.911 176.600 0.095 0.000 0.991 267 E CA 1.343 57.787 56.400 0.074 0.000 0.799 267 E CB 0.064 29.791 29.700 0.045 0.000 0.748 267 E HN 0.460 nan 8.360 nan 0.000 0.449 268 A N 0.742 123.540 122.820 -0.037 0.000 1.873 268 A HA -0.176 4.152 4.320 0.014 0.000 0.215 268 A C 2.003 179.340 177.584 -0.412 0.000 1.186 268 A CA 1.270 53.134 52.037 -0.288 0.000 0.616 268 A CB -0.969 17.912 19.000 -0.200 0.000 0.823 268 A HN 0.494 nan 8.150 nan 0.000 0.442 269 F N 1.172 121.006 119.950 -0.194 0.000 2.120 269 F HA -0.224 4.312 4.527 0.014 0.000 0.300 269 F C 2.685 178.416 175.800 -0.116 0.000 1.095 269 F CA 1.924 59.883 58.000 -0.069 0.000 1.249 269 F CB -0.429 38.544 39.000 -0.045 0.000 0.995 269 F HN 0.248 nan 8.300 nan 0.000 0.480 270 S N -0.716 114.927 115.700 -0.095 0.000 2.368 270 S HA -0.227 4.251 4.470 0.014 0.000 0.225 270 S C 2.191 176.624 174.600 -0.278 0.000 1.030 270 S CA 1.454 59.533 58.200 -0.202 0.000 0.999 270 S CB -0.766 62.370 63.200 -0.107 0.000 0.844 270 S HN 0.617 nan 8.310 nan 0.000 0.459 271 H N -0.491 118.391 119.070 -0.313 0.000 2.387 271 H HA -0.080 4.485 4.556 0.015 0.000 0.299 271 H C 1.923 177.152 175.328 -0.165 0.000 1.099 271 H CA 1.783 57.671 56.048 -0.266 0.000 1.315 271 H CB -0.455 29.106 29.762 -0.335 0.000 1.380 271 H HN 0.572 nan 8.280 nan 0.000 0.513 272 F N 0.807 120.742 119.950 -0.025 0.000 2.259 272 F HA -0.139 4.397 4.527 0.015 0.000 0.298 272 F C 2.861 178.552 175.800 -0.182 0.000 1.088 272 F CA 1.039 58.989 58.000 -0.084 0.000 1.358 272 F CB -0.133 38.817 39.000 -0.083 0.000 1.040 272 F HN 0.177 nan 8.300 nan 0.000 0.505 273 T N -2.150 112.285 114.554 -0.198 0.000 3.055 273 T HA -0.046 4.312 4.350 0.014 0.000 0.265 273 T C 1.564 176.188 174.700 -0.127 0.000 1.111 273 T CA 0.545 62.473 62.100 -0.287 0.000 1.118 273 T CB -0.244 68.273 68.868 -0.584 0.000 0.909 273 T HN 0.220 nan 8.240 nan 0.000 0.501 274 K N 1.233 121.574 120.400 -0.098 0.000 2.097 274 K HA 0.141 4.469 4.320 0.014 0.000 0.205 274 K C 2.132 178.733 176.600 0.003 0.000 1.050 274 K CA 1.548 57.802 56.287 -0.054 0.000 0.938 274 K CB -0.280 32.173 32.500 -0.079 0.000 0.718 274 K HN 0.643 nan 8.250 nan 0.000 0.442 275 I N -2.428 118.164 120.570 0.037 0.000 3.956 275 I HA 0.060 4.239 4.170 0.014 0.000 0.333 275 I C 1.580 177.741 176.117 0.073 0.000 1.302 275 I CA 0.013 61.347 61.300 0.058 0.000 1.122 275 I CB 0.159 38.205 38.000 0.077 0.000 1.013 275 I HN -0.052 nan 8.210 nan 0.000 0.405 276 I N 2.260 122.884 120.570 0.090 0.000 2.546 276 I HA -0.165 4.014 4.170 0.014 0.000 0.255 276 I C 2.069 178.285 176.117 0.165 0.000 1.163 276 I CA 1.545 62.935 61.300 0.151 0.000 1.457 276 I CB -0.488 37.639 38.000 0.210 0.000 1.092 276 I HN 0.319 nan 8.210 nan 0.000 0.434 277 T N 2.486 117.117 114.554 0.128 0.000 2.737 277 T HA -0.030 4.329 4.350 0.014 0.000 0.265 277 T C -0.544 174.196 174.700 0.067 0.000 1.038 277 T CA 1.186 63.352 62.100 0.110 0.000 1.144 277 T CB -1.369 67.553 68.868 0.090 0.000 0.866 277 T HN 0.309 nan 8.240 nan 0.000 0.434 278 P HA -0.001 nan 4.420 nan 0.000 0.216 278 P C 1.504 178.819 177.300 0.024 0.000 1.153 278 P CA 1.275 64.394 63.100 0.032 0.000 0.848 278 P CB -0.194 31.523 31.700 0.027 0.000 0.787 279 A N 0.146 122.985 122.820 0.031 0.000 1.902 279 A HA -0.153 4.176 4.320 0.014 0.000 0.217 279 A C 2.377 179.966 177.584 0.008 0.000 1.181 279 A CA 1.418 53.463 52.037 0.013 0.000 0.623 279 A CB -1.568 17.442 19.000 0.017 0.000 0.818 279 A HN 0.108 nan 8.150 nan 0.000 0.443 280 I N 0.272 120.861 120.570 0.032 0.000 2.226 280 I HA -0.253 3.926 4.170 0.014 0.000 0.245 280 I C 2.889 178.994 176.117 -0.020 0.000 1.100 280 I CA 1.915 63.215 61.300 0.000 0.000 1.374 280 I CB -0.737 37.267 38.000 0.008 0.000 1.057 280 I HN 0.569 nan 8.210 nan 0.000 0.413 281 T N -1.123 113.429 114.554 -0.002 0.000 2.867 281 T HA -0.149 4.210 4.350 0.014 0.000 0.268 281 T C 2.009 176.704 174.700 -0.007 0.000 1.057 281 T CA 0.884 62.980 62.100 -0.006 0.000 1.136 281 T CB -0.326 68.545 68.868 0.005 0.000 0.874 281 T HN 0.270 nan 8.240 nan 0.000 0.466 282 R N 0.360 120.857 120.500 -0.005 0.000 2.115 282 R HA 0.068 4.417 4.340 0.014 0.000 0.230 282 R C 2.526 178.832 176.300 0.009 0.000 1.111 282 R CA 1.049 57.149 56.100 -0.001 0.000 0.976 282 R CB -0.570 29.724 30.300 -0.011 0.000 0.870 282 R HN 0.309 nan 8.270 nan 0.000 0.445 283 V N 0.143 120.047 119.914 -0.016 0.000 2.358 283 V HA -0.204 3.925 4.120 0.014 0.000 0.246 283 V C 2.184 178.271 176.094 -0.011 0.000 1.047 283 V CA 1.535 63.825 62.300 -0.017 0.000 1.035 283 V CB -0.207 31.578 31.823 -0.062 0.000 0.658 283 V HN 0.129 nan 8.190 nan 0.000 0.452 284 V N 0.087 119.972 119.914 -0.048 0.000 2.427 284 V HA -0.224 3.905 4.120 0.014 0.000 0.248 284 V C 2.258 178.304 176.094 -0.080 0.000 1.051 284 V CA 1.966 64.216 62.300 -0.084 0.000 1.048 284 V CB -0.703 31.090 31.823 -0.050 0.000 0.666 284 V HN 0.543 nan 8.190 nan 0.000 0.456 285 D N -0.239 120.146 120.400 -0.025 0.000 2.149 285 D HA -0.192 4.456 4.640 0.014 0.000 0.198 285 D C 1.871 178.159 176.300 -0.020 0.000 0.990 285 D CA 1.340 55.331 54.000 -0.015 0.000 0.839 285 D CB -0.290 40.517 40.800 0.011 0.000 0.948 285 D HN 0.494 nan 8.370 nan 0.000 0.460 286 F N 1.604 121.473 119.950 -0.134 0.000 2.134 286 F HA -0.100 4.436 4.527 0.015 0.000 0.299 286 F C 2.156 177.820 175.800 -0.227 0.000 1.097 286 F CA 1.554 59.467 58.000 -0.146 0.000 1.264 286 F CB -0.281 38.639 39.000 -0.133 0.000 1.001 286 F HN -0.064 nan 8.300 nan 0.000 0.479 287 A N 0.483 122.991 122.820 -0.521 0.000 1.930 287 A HA -0.157 4.172 4.320 0.014 0.000 0.217 287 A C 2.256 179.459 177.584 -0.635 0.000 1.175 287 A CA 1.554 53.035 52.037 -0.926 0.000 0.627 287 A CB -0.677 17.467 19.000 -1.426 0.000 0.815 287 A HN 0.456 nan 8.150 nan 0.000 0.443 288 K N 0.023 120.226 120.400 -0.328 0.000 2.103 288 K HA -0.128 4.201 4.320 0.014 0.000 0.207 288 K C 1.125 177.669 176.600 -0.094 0.000 1.048 288 K CA 1.506 57.745 56.287 -0.081 0.000 0.930 288 K CB -0.157 32.324 32.500 -0.032 0.000 0.716 288 K HN 0.413 nan 8.250 nan 0.000 0.444 289 K N 0.919 121.207 120.400 -0.186 0.000 2.546 289 K HA 0.117 4.446 4.320 0.014 0.000 0.198 289 K C -0.190 176.294 176.600 -0.193 0.000 1.028 289 K CA 0.189 56.383 56.287 -0.154 0.000 1.150 289 K CB 0.088 32.511 32.500 -0.129 0.000 0.876 289 K HN 0.059 nan 8.250 nan 0.000 0.508 290 L N 1.039 122.134 121.223 -0.214 0.000 2.318 290 L HA 0.244 4.592 4.340 0.014 0.000 0.277 290 L C -1.968 174.872 176.870 -0.050 0.000 1.008 290 L CA -2.109 52.636 54.840 -0.158 0.000 0.846 290 L CB 1.554 43.459 42.059 -0.256 0.000 1.220 290 L HN -0.185 nan 8.230 nan 0.000 0.423 291 P HA -0.172 nan 4.420 nan 0.000 0.216 291 P C 1.734 178.974 177.300 -0.100 0.000 1.153 291 P CA 1.597 64.663 63.100 -0.057 0.000 0.858 291 P CB 0.245 31.908 31.700 -0.061 0.000 0.789 292 M N -2.808 116.659 119.600 -0.222 0.000 2.149 292 M HA -0.137 4.352 4.480 0.014 0.000 0.261 292 M C 1.285 177.429 176.300 -0.261 0.000 1.064 292 M CA 1.130 56.104 55.300 -0.543 0.000 1.102 292 M CB -0.718 31.228 32.600 -1.090 0.000 1.369 292 M HN -0.091 nan 8.290 nan 0.000 0.408 296 L N 2.073 123.245 121.223 -0.084 0.000 2.375 296 L HA 0.508 4.856 4.340 0.014 0.000 0.268 296 L C -2.146 174.633 176.870 -0.152 0.000 1.058 296 L CA -1.865 52.907 54.840 -0.115 0.000 0.803 296 L CB 0.540 42.485 42.059 -0.190 0.000 1.212 296 L HN -0.258 nan 8.230 nan 0.000 0.451 297 P HA 0.046 nan 4.420 nan 0.000 0.274 297 P C 0.467 177.695 177.300 -0.120 0.000 1.231 297 P CA -0.537 62.505 63.100 -0.097 0.000 0.790 297 P CB 0.700 32.360 31.700 -0.066 0.000 0.951 298 C N 2.601 121.847 119.300 -0.090 0.000 2.336 298 C HA -0.258 4.210 4.460 0.014 0.000 0.272 298 C C 2.238 177.185 174.990 -0.072 0.000 1.160 298 C CA 1.997 60.969 59.018 -0.077 0.000 1.783 298 C CB -1.715 25.997 27.740 -0.047 0.000 2.050 298 C HN 0.640 nan 8.230 nan 0.000 0.443 299 E N 1.078 121.244 120.200 -0.057 0.000 2.051 299 E HA -0.110 4.249 4.350 0.014 0.000 0.192 299 E C 1.822 178.394 176.600 -0.046 0.000 0.991 299 E CA 1.837 58.212 56.400 -0.043 0.000 0.799 299 E CB -0.606 29.075 29.700 -0.033 0.000 0.748 299 E HN 0.673 nan 8.360 nan 0.000 0.449 300 D N 0.655 121.018 120.400 -0.063 0.000 2.097 300 D HA -0.149 4.500 4.640 0.014 0.000 0.195 300 D C 1.965 178.220 176.300 -0.075 0.000 0.989 300 D CA 1.077 55.042 54.000 -0.059 0.000 0.827 300 D CB -0.304 40.459 40.800 -0.061 0.000 0.966 300 D HN 0.263 nan 8.370 nan 0.000 0.456 301 Q N 0.046 119.736 119.800 -0.183 0.000 2.096 301 Q HA -0.171 4.178 4.340 0.014 0.000 0.208 301 Q C 2.473 178.514 176.000 0.069 0.000 0.993 301 Q CA 1.115 56.770 55.803 -0.247 0.000 0.862 301 Q CB -0.205 28.273 28.738 -0.435 0.000 0.915 301 Q HN 0.382 nan 8.270 nan 0.000 0.416 302 I N 0.396 120.977 120.570 0.019 0.000 2.179 302 I HA -0.277 3.902 4.170 0.014 0.000 0.242 302 I C 2.281 178.408 176.117 0.017 0.000 1.088 302 I CA 1.064 62.381 61.300 0.028 0.000 1.357 302 I CB -0.319 37.677 38.000 -0.007 0.000 1.051 302 I HN 0.198 nan 8.210 nan 0.000 0.409 303 I N 0.169 120.743 120.570 0.007 0.000 2.208 303 I HA -0.319 3.859 4.170 0.014 0.000 0.245 303 I C 2.463 178.598 176.117 0.029 0.000 1.097 303 I CA 1.315 62.618 61.300 0.005 0.000 1.363 303 I CB -0.291 37.710 38.000 0.002 0.000 1.051 303 I HN 0.214 nan 8.210 nan 0.000 0.413 304 L N 0.189 121.459 121.223 0.078 0.000 2.046 304 L HA -0.193 4.155 4.340 0.014 0.000 0.208 304 L C 2.369 179.294 176.870 0.093 0.000 1.077 304 L CA 1.817 56.733 54.840 0.126 0.000 0.747 304 L CB -0.778 41.436 42.059 0.259 0.000 0.896 304 L HN 0.180 nan 8.230 nan 0.000 0.432 305 L N -1.156 120.130 121.223 0.104 0.000 2.017 305 L HA -0.254 4.095 4.340 0.014 0.000 0.208 305 L C 2.499 179.319 176.870 -0.083 0.000 1.073 305 L CA 1.313 56.154 54.840 0.002 0.000 0.745 305 L CB -0.527 41.541 42.059 0.015 0.000 0.894 305 L HN 0.204 nan 8.230 nan 0.000 0.432 306 K N 0.058 120.400 120.400 -0.097 0.000 2.097 306 K HA -0.126 4.203 4.320 0.014 0.000 0.206 306 K C 2.137 178.679 176.600 -0.096 0.000 1.049 306 K CA 1.298 57.483 56.287 -0.169 0.000 0.933 306 K CB -0.523 31.893 32.500 -0.141 0.000 0.717 306 K HN 0.396 nan 8.250 nan 0.000 0.442 307 G N 0.972 109.750 108.800 -0.036 0.000 2.418 307 G HA2 -0.295 3.674 3.960 0.014 0.000 0.217 307 G HA3 -0.295 3.674 3.960 0.014 0.000 0.217 307 G C 1.737 176.635 174.900 -0.003 0.000 1.158 307 G CA 1.256 46.353 45.100 -0.005 0.000 0.771 307 G HN 0.561 nan 8.290 nan 0.000 0.545 308 C N -1.995 117.293 119.300 -0.020 0.000 2.912 308 C HA 0.344 4.813 4.460 0.014 0.000 0.274 308 C C 2.602 177.564 174.990 -0.046 0.000 1.248 308 C CA -0.192 58.807 59.018 -0.031 0.000 1.694 308 C CB -1.182 26.537 27.740 -0.034 0.000 2.024 308 C HN 0.422 nan 8.230 nan 0.000 0.605 309 C N 1.528 120.793 119.300 -0.058 0.000 2.393 309 C HA -0.167 4.302 4.460 0.014 0.000 0.276 309 C C 2.798 177.791 174.990 0.005 0.000 1.215 309 C CA 2.326 61.302 59.018 -0.070 0.000 1.743 309 C CB -1.137 26.478 27.740 -0.208 0.000 2.044 309 C HN 0.688 nan 8.230 nan 0.000 0.464 310 M N 0.927 120.586 119.600 0.098 0.000 2.254 310 M HA -0.033 4.456 4.480 0.014 0.000 0.265 310 M C 1.876 178.124 176.300 -0.087 0.000 1.066 310 M CA 1.637 56.923 55.300 -0.024 0.000 1.123 310 M CB -0.847 31.666 32.600 -0.145 0.000 1.388 310 M HN 0.470 nan 8.290 nan 0.000 0.425 311 E N -0.311 119.852 120.200 -0.061 0.000 2.077 311 E HA -0.165 4.193 4.350 0.014 0.000 0.193 311 E C 2.006 178.530 176.600 -0.127 0.000 0.989 311 E CA 1.656 58.002 56.400 -0.089 0.000 0.800 311 E CB -0.253 29.404 29.700 -0.073 0.000 0.746 311 E HN 0.538 nan 8.360 nan 0.000 0.452 312 I N 0.498 120.988 120.570 -0.133 0.000 2.333 312 I HA -0.210 3.969 4.170 0.014 0.000 0.246 312 I C 2.447 178.458 176.117 -0.176 0.000 1.106 312 I CA 0.782 61.971 61.300 -0.185 0.000 1.411 312 I CB -0.135 37.739 38.000 -0.210 0.000 1.082 312 I HN 0.131 nan 8.210 nan 0.000 0.420 313 M N 0.074 119.593 119.600 -0.134 0.000 2.108 313 M HA -0.199 4.290 4.480 0.014 0.000 0.261 313 M C 2.461 178.671 176.300 -0.149 0.000 1.066 313 M CA 1.750 56.976 55.300 -0.124 0.000 1.107 313 M CB -0.384 32.166 32.600 -0.084 0.000 1.356 313 M HN 0.161 nan 8.290 nan 0.000 0.406 314 S N 0.776 116.382 115.700 -0.155 0.000 2.387 314 S HA -0.093 4.386 4.470 0.014 0.000 0.226 314 S C 1.714 176.208 174.600 -0.177 0.000 1.026 314 S CA 0.925 59.026 58.200 -0.164 0.000 0.972 314 S CB -0.374 62.737 63.200 -0.148 0.000 0.814 314 S HN 0.352 nan 8.310 nan 0.000 0.477 315 L N 2.371 123.485 121.223 -0.182 0.000 2.012 315 L HA -0.046 4.303 4.340 0.014 0.000 0.210 315 L C 2.162 178.908 176.870 -0.206 0.000 1.073 315 L CA 1.762 56.482 54.840 -0.199 0.000 0.748 315 L CB -0.554 41.374 42.059 -0.217 0.000 0.891 315 L HN 0.099 nan 8.230 nan 0.000 0.431 316 R N -0.528 119.849 120.500 -0.204 0.000 2.096 316 R HA -0.102 4.247 4.340 0.014 0.000 0.235 316 R C 2.234 178.404 176.300 -0.216 0.000 1.127 316 R CA 1.272 57.254 56.100 -0.197 0.000 0.968 316 R CB -0.600 29.600 30.300 -0.168 0.000 0.861 316 R HN 0.573 nan 8.270 nan 0.000 0.440 317 A N 0.998 123.696 122.820 -0.203 0.000 1.929 317 A HA -0.027 4.302 4.320 0.014 0.000 0.216 317 A C 2.334 179.778 177.584 -0.234 0.000 1.176 317 A CA 1.403 53.310 52.037 -0.217 0.000 0.628 317 A CB -0.498 18.378 19.000 -0.207 0.000 0.816 317 A HN 0.376 nan 8.150 nan 0.000 0.444 318 A N 0.127 122.815 122.820 -0.221 0.000 1.902 318 A HA -0.042 4.287 4.320 0.014 0.000 0.217 318 A C 2.225 179.720 177.584 -0.147 0.000 1.181 318 A CA 2.118 54.033 52.037 -0.203 0.000 0.623 318 A CB -1.249 17.630 19.000 -0.200 0.000 0.818 318 A HN 1.147 nan 8.150 nan 0.000 0.443 319 V N -2.951 116.858 119.914 -0.176 0.000 3.141 319 V HA 0.025 4.153 4.120 0.014 0.000 0.265 319 V C 1.462 177.411 176.094 -0.242 0.000 1.126 319 V CA 1.534 63.742 62.300 -0.154 0.000 1.141 319 V CB -0.876 30.851 31.823 -0.159 0.000 0.743 319 V HN 0.462 nan 8.190 nan 0.000 0.492 320 R N -0.358 119.929 120.500 -0.356 0.000 2.702 320 R HA 0.291 4.640 4.340 0.014 0.000 0.314 320 R C -0.251 175.970 176.300 -0.131 0.000 1.152 320 R CA -0.477 55.256 56.100 -0.613 0.000 1.097 320 R CB 0.013 29.820 30.300 -0.822 0.000 1.343 320 R HN 0.645 nan 8.270 nan 0.000 0.575 321 Y N 1.236 121.471 120.300 -0.108 0.000 2.359 321 Y HA 0.114 4.672 4.550 0.013 0.000 0.330 321 Y C -0.415 175.581 175.900 0.160 0.000 1.143 321 Y CA -0.852 57.235 58.100 -0.022 0.000 1.318 321 Y CB 0.772 39.187 38.460 -0.076 0.000 1.234 321 Y HN 0.021 nan 8.280 nan 0.000 0.522 322 D N 8.311 128.300 120.400 -0.684 0.000 2.505 322 D HA 0.342 4.991 4.640 0.014 0.000 0.250 322 D C -2.191 173.698 176.300 -0.684 0.000 1.164 322 D CA -2.541 51.209 54.000 -0.416 0.000 0.870 322 D CB 2.006 42.762 40.800 -0.073 0.000 1.160 322 D HN 0.294 nan 8.370 nan 0.000 0.549 323 P HA -0.138 nan 4.420 nan 0.000 0.218 323 P C 0.864 178.163 177.300 -0.000 0.000 1.149 323 P CA 0.809 63.871 63.100 -0.064 0.000 0.817 323 P CB 0.600 32.390 31.700 0.150 0.000 0.785 324 E N 0.843 121.034 120.200 -0.015 0.000 2.001 324 E HA -0.126 4.233 4.350 0.014 0.000 0.195 324 E C 2.193 178.811 176.600 0.031 0.000 1.002 324 E CA 1.951 58.361 56.400 0.017 0.000 0.819 324 E CB -1.094 28.612 29.700 0.011 0.000 0.769 324 E HN 0.361 nan 8.360 nan 0.000 0.454 325 S N 0.188 115.918 115.700 0.050 0.000 2.515 325 S HA -0.059 4.420 4.470 0.014 0.000 0.231 325 S C 0.378 175.055 174.600 0.128 0.000 0.987 325 S CA 0.533 58.803 58.200 0.117 0.000 0.936 325 S CB -0.276 63.117 63.200 0.321 0.000 0.766 325 S HN 0.273 nan 8.310 nan 0.000 0.528 326 E N 1.634 121.873 120.200 0.064 0.000 2.252 326 E HA -0.167 4.192 4.350 0.014 0.000 0.218 326 E C -0.018 176.767 176.600 0.307 0.000 1.253 326 E CA 0.733 57.233 56.400 0.167 0.000 0.705 326 E CB -2.140 27.701 29.700 0.234 0.000 1.172 326 E HN 0.868 nan 8.360 nan 0.000 0.369 327 T N -2.596 112.048 114.554 0.150 0.000 2.907 327 T HA 0.788 5.147 4.350 0.014 0.000 0.290 327 T C -0.050 174.716 174.700 0.111 0.000 1.066 327 T CA -1.081 61.194 62.100 0.291 0.000 1.012 327 T CB 1.852 70.856 68.868 0.226 0.000 1.184 327 T HN 0.116 nan 8.240 nan 0.000 0.522 328 L N 0.663 121.927 121.223 0.068 0.000 2.333 328 L HA 0.638 4.987 4.340 0.014 0.000 0.269 328 L C -0.088 176.757 176.870 -0.043 0.000 1.010 328 L CA -1.028 53.750 54.840 -0.103 0.000 0.818 328 L CB 2.446 44.284 42.059 -0.369 0.000 1.306 328 L HN 0.768 nan 8.230 nan 0.000 0.430 329 T N 2.769 117.285 114.554 -0.063 0.000 2.779 329 T HA 0.549 4.908 4.350 0.014 0.000 0.280 329 T C -0.539 174.114 174.700 -0.077 0.000 0.987 329 T CA -0.448 61.630 62.100 -0.038 0.000 0.966 329 T CB 1.146 70.047 68.868 0.056 0.000 0.933 329 T HN 0.046 nan 8.240 nan 0.000 0.442 330 L N 3.710 124.909 121.223 -0.040 0.000 2.309 330 L HA 0.484 4.833 4.340 0.014 0.000 0.282 330 L C 1.094 177.957 176.870 -0.013 0.000 1.036 330 L CA -0.427 54.388 54.840 -0.041 0.000 0.806 330 L CB 0.512 42.559 42.059 -0.019 0.000 1.220 330 L HN 0.696 nan 8.230 nan 0.000 0.429 331 N N 2.125 120.811 118.700 -0.025 0.000 2.661 331 N HA -0.247 4.502 4.740 0.014 0.000 0.249 331 N C 1.084 176.592 175.510 -0.004 0.000 1.142 331 N CA 1.477 54.521 53.050 -0.010 0.000 0.727 331 N CB -0.615 37.882 38.487 0.018 0.000 1.099 331 N HN 1.116 nan 8.380 nan 0.000 0.558 332 G N -1.632 107.160 108.800 -0.013 0.000 2.267 332 G HA2 -0.408 3.560 3.960 0.014 0.000 0.257 332 G HA3 -0.408 3.560 3.960 0.014 0.000 0.257 332 G C 0.699 175.634 174.900 0.059 0.000 0.998 332 G CA 1.128 46.241 45.100 0.022 0.000 0.620 332 G HN 0.722 nan 8.290 nan 0.000 0.529 333 E N -0.988 119.234 120.200 0.036 0.000 2.279 333 E HA 0.418 4.777 4.350 0.014 0.000 0.199 333 E C 1.505 178.110 176.600 0.008 0.000 0.893 333 E CA -0.208 56.212 56.400 0.032 0.000 0.978 333 E CB 0.122 29.844 29.700 0.037 0.000 0.964 333 E HN 0.437 nan 8.360 nan 0.000 0.486 334 M N 2.329 121.943 119.600 0.023 0.000 2.108 334 M HA 0.381 4.870 4.480 0.014 0.000 0.347 334 M C -1.198 175.098 176.300 -0.007 0.000 1.326 334 M CA -0.323 54.995 55.300 0.030 0.000 1.126 334 M CB 0.867 33.531 32.600 0.107 0.000 1.606 334 M HN 0.185 nan 8.290 nan 0.000 0.462 335 A N 6.291 129.049 122.820 -0.103 0.000 2.253 335 A HA 0.606 4.935 4.320 0.014 0.000 0.316 335 A C -0.532 177.057 177.584 0.009 0.000 1.327 335 A CA -0.662 51.279 52.037 -0.160 0.000 0.917 335 A CB 0.259 18.901 19.000 -0.598 0.000 1.162 335 A HN 0.816 nan 8.150 nan 0.000 0.535 336 V N 0.977 120.972 119.914 0.135 0.000 3.019 336 V HA 0.924 5.053 4.120 0.014 0.000 0.317 336 V C 0.256 176.571 176.094 0.368 0.000 1.094 336 V CA -0.053 62.398 62.300 0.251 0.000 1.000 336 V CB 1.367 33.378 31.823 0.314 0.000 1.060 336 V HN 1.030 nan 8.190 nan 0.000 0.443 337 T N -0.437 114.300 114.554 0.306 0.000 2.912 337 T HA 0.415 4.774 4.350 0.014 0.000 0.280 337 T C 1.022 175.683 174.700 -0.065 0.000 0.989 337 T CA 0.138 62.370 62.100 0.219 0.000 0.995 337 T CB 1.438 70.356 68.868 0.083 0.000 1.077 337 T HN 0.969 nan 8.240 nan 0.000 0.531 338 R N 0.445 120.415 120.500 -0.884 0.000 2.097 338 R HA -0.110 4.239 4.340 0.014 0.000 0.236 338 R C 2.511 178.590 176.300 -0.368 0.000 1.135 338 R CA 2.246 57.587 56.100 -1.265 0.000 0.934 338 R CB -1.390 28.226 30.300 -1.140 0.000 0.846 338 R HN 0.890 nan 8.270 nan 0.000 0.431 339 G N 0.227 108.900 108.800 -0.211 0.000 2.469 339 G HA2 -0.308 3.660 3.960 0.014 0.000 0.219 339 G HA3 -0.308 3.660 3.960 0.014 0.000 0.219 339 G C 1.313 176.225 174.900 0.020 0.000 1.150 339 G CA 0.868 45.926 45.100 -0.070 0.000 0.763 339 G HN 0.482 nan 8.290 nan 0.000 0.561 340 Q N -0.662 119.176 119.800 0.064 0.000 2.020 340 Q HA -0.060 4.288 4.340 0.014 0.000 0.202 340 Q C 2.544 178.722 176.000 0.298 0.000 0.982 340 Q CA 1.174 57.078 55.803 0.167 0.000 0.838 340 Q CB -0.357 28.501 28.738 0.201 0.000 0.899 340 Q HN 0.414 nan 8.270 nan 0.000 0.423 341 L N 1.506 122.890 121.223 0.269 0.000 2.046 341 L HA -0.185 4.164 4.340 0.014 0.000 0.208 341 L C 2.306 179.285 176.870 0.182 0.000 1.077 341 L CA 1.896 56.860 54.840 0.207 0.000 0.747 341 L CB -0.558 41.590 42.059 0.148 0.000 0.896 341 L HN 0.071 nan 8.230 nan 0.000 0.432 342 K N -0.555 119.917 120.400 0.120 0.000 2.001 342 K HA -0.229 4.099 4.320 0.014 0.000 0.214 342 K C 1.887 178.561 176.600 0.122 0.000 1.050 342 K CA 2.037 58.379 56.287 0.091 0.000 0.934 342 K CB -0.190 32.326 32.500 0.026 0.000 0.718 342 K HN 0.360 nan 8.250 nan 0.000 0.443 343 N N -0.088 118.686 118.700 0.124 0.000 2.309 343 N HA -0.076 4.673 4.740 0.014 0.000 0.182 343 N C 1.580 177.196 175.510 0.177 0.000 1.018 343 N CA 1.283 54.401 53.050 0.114 0.000 0.876 343 N CB -0.326 38.208 38.487 0.078 0.000 0.972 343 N HN 0.438 nan 8.380 nan 0.000 0.434 344 G N -0.949 108.039 108.800 0.314 0.000 2.848 344 G HA2 0.249 4.217 3.960 0.014 0.000 0.208 344 G HA3 0.249 4.217 3.960 0.014 0.000 0.208 344 G C 0.960 176.174 174.900 0.523 0.000 1.152 344 G CA 0.765 46.138 45.100 0.456 0.000 0.789 344 G HN 0.485 nan 8.290 nan 0.000 0.531 345 G N -0.559 108.454 108.800 0.355 0.000 2.813 345 G HA2 -0.207 3.761 3.960 0.014 0.000 0.194 345 G HA3 -0.207 3.761 3.960 0.014 0.000 0.194 345 G C 1.155 176.200 174.900 0.242 0.000 1.010 345 G CA 0.105 45.396 45.100 0.320 0.000 0.771 345 G HN 0.238 nan 8.290 nan 0.000 0.485 346 L N 1.459 122.809 121.223 0.210 0.000 2.395 346 L HA 0.288 4.637 4.340 0.014 0.000 0.218 346 L C 2.385 179.318 176.870 0.105 0.000 1.130 346 L CA 1.030 55.966 54.840 0.160 0.000 0.826 346 L CB -0.779 41.348 42.059 0.113 0.000 0.941 346 L HN 0.707 nan 8.230 nan 0.000 0.451 347 G N 0.628 109.478 108.800 0.084 0.000 2.652 347 G HA2 -0.449 3.519 3.960 0.014 0.000 0.318 347 G HA3 -0.449 3.519 3.960 0.014 0.000 0.318 347 G C 0.951 175.871 174.900 0.033 0.000 1.295 347 G CA 0.632 45.753 45.100 0.036 0.000 0.999 347 G HN 0.108 nan 8.290 nan 0.000 0.548 348 V N 0.693 120.615 119.914 0.012 0.000 2.867 348 V HA -0.084 4.045 4.120 0.014 0.000 0.260 348 V C 2.999 179.113 176.094 0.035 0.000 1.099 348 V CA 2.642 64.951 62.300 0.014 0.000 1.122 348 V CB -0.327 31.495 31.823 -0.002 0.000 0.708 348 V HN 0.732 nan 8.190 nan 0.000 0.490 349 V N -0.160 119.785 119.914 0.051 0.000 2.490 349 V HA -0.220 3.908 4.120 0.014 0.000 0.250 349 V C 2.659 178.797 176.094 0.073 0.000 1.061 349 V CA 2.243 64.581 62.300 0.063 0.000 1.064 349 V CB -0.804 31.078 31.823 0.098 0.000 0.670 349 V HN 0.710 nan 8.190 nan 0.000 0.461 350 S N -0.152 115.604 115.700 0.093 0.000 2.368 350 S HA -0.241 4.238 4.470 0.014 0.000 0.225 350 S C 1.813 176.541 174.600 0.214 0.000 1.030 350 S CA 1.778 60.076 58.200 0.164 0.000 0.999 350 S CB -0.421 62.861 63.200 0.137 0.000 0.844 350 S HN 0.651 nan 8.310 nan 0.000 0.459 351 D N 1.365 121.825 120.400 0.099 0.000 2.123 351 D HA -0.069 4.579 4.640 0.014 0.000 0.196 351 D C 2.225 178.579 176.300 0.091 0.000 0.992 351 D CA 1.361 55.408 54.000 0.079 0.000 0.833 351 D CB -0.508 40.305 40.800 0.022 0.000 0.954 351 D HN 0.544 nan 8.370 nan 0.000 0.455 352 A N 0.855 123.708 122.820 0.056 0.000 1.898 352 A HA -0.116 4.212 4.320 0.014 0.000 0.216 352 A C 2.379 179.961 177.584 -0.004 0.000 1.181 352 A CA 0.803 52.849 52.037 0.015 0.000 0.620 352 A CB -0.638 18.364 19.000 0.003 0.000 0.819 352 A HN 0.169 nan 8.150 nan 0.000 0.442 353 I N -2.007 118.570 120.570 0.011 0.000 2.252 353 I HA -0.221 3.958 4.170 0.014 0.000 0.245 353 I C 2.256 178.308 176.117 -0.109 0.000 1.102 353 I CA 1.244 62.505 61.300 -0.066 0.000 1.385 353 I CB -0.372 37.575 38.000 -0.088 0.000 1.064 353 I HN 0.279 nan 8.210 nan 0.000 0.414 354 F N 1.345 121.239 119.950 -0.093 0.000 2.146 354 F HA -0.218 4.317 4.527 0.012 0.000 0.298 354 F C 2.231 177.885 175.800 -0.244 0.000 1.096 354 F CA 1.611 59.526 58.000 -0.142 0.000 1.275 354 F CB -0.475 38.488 39.000 -0.062 0.000 1.008 354 F HN 0.074 nan 8.300 nan 0.000 0.480 355 D N -0.043 120.364 120.400 0.012 0.000 2.149 355 D HA -0.172 4.476 4.640 0.014 0.000 0.198 355 D C 2.189 178.414 176.300 -0.125 0.000 0.990 355 D CA 0.953 54.916 54.000 -0.062 0.000 0.839 355 D CB -0.619 40.164 40.800 -0.028 0.000 0.948 355 D HN 0.167 nan 8.370 nan 0.000 0.460 356 L N 0.657 121.799 121.223 -0.134 0.000 2.027 356 L HA 0.029 4.378 4.340 0.014 0.000 0.206 356 L C 2.184 178.930 176.870 -0.205 0.000 1.074 356 L CA 2.148 56.888 54.840 -0.167 0.000 0.745 356 L CB -0.977 40.982 42.059 -0.166 0.000 0.898 356 L HN 0.068 nan 8.230 nan 0.000 0.433 357 G N -0.558 108.090 108.800 -0.254 0.000 2.440 357 G HA2 -0.313 3.656 3.960 0.014 0.000 0.218 357 G HA3 -0.313 3.656 3.960 0.014 0.000 0.218 357 G C 1.555 176.266 174.900 -0.315 0.000 1.154 357 G CA 1.218 46.158 45.100 -0.265 0.000 0.767 357 G HN 0.439 nan 8.290 nan 0.000 0.552 358 M N 0.745 120.025 119.600 -0.532 0.000 2.159 358 M HA -0.051 4.437 4.480 0.014 0.000 0.263 358 M C 2.829 179.087 176.300 -0.070 0.000 1.063 358 M CA 1.548 56.627 55.300 -0.370 0.000 1.110 358 M CB -0.155 32.257 32.600 -0.314 0.000 1.374 358 M HN 0.360 nan 8.290 nan 0.000 0.411 359 S N 0.435 116.090 115.700 -0.075 0.000 2.428 359 S HA -0.008 4.470 4.470 0.014 0.000 0.230 359 S C 1.703 176.364 174.600 0.102 0.000 1.014 359 S CA 0.743 58.957 58.200 0.023 0.000 0.957 359 S CB -0.143 63.041 63.200 -0.027 0.000 0.784 359 S HN 0.462 nan 8.310 nan 0.000 0.499 360 L N 1.011 122.224 121.223 -0.017 0.000 2.492 360 L HA 0.084 4.432 4.340 0.014 0.000 0.223 360 L C 2.472 179.469 176.870 0.211 0.000 1.132 360 L CA 0.361 55.189 54.840 -0.020 0.000 0.850 360 L CB -0.362 41.608 42.059 -0.148 0.000 0.966 360 L HN 0.320 nan 8.230 nan 0.000 0.454 361 S N -0.114 115.709 115.700 0.205 0.000 2.370 361 S HA -0.179 4.299 4.470 0.014 0.000 0.226 361 S C 2.090 176.849 174.600 0.266 0.000 1.033 361 S CA 1.819 60.161 58.200 0.237 0.000 1.011 361 S CB -0.071 63.270 63.200 0.236 0.000 0.852 361 S HN 0.506 nan 8.310 nan 0.000 0.457 362 S N 0.753 116.629 115.700 0.292 0.000 2.447 362 S HA 0.061 4.539 4.470 0.014 0.000 0.233 362 S C 1.377 176.143 174.600 0.278 0.000 1.006 362 S CA 0.700 59.042 58.200 0.238 0.000 0.957 362 S CB -0.446 62.854 63.200 0.167 0.000 0.773 362 S HN 0.510 nan 8.310 nan 0.000 0.507 363 F N 1.908 121.979 119.950 0.201 0.000 2.558 363 F HA 0.127 4.662 4.527 0.013 0.000 0.298 363 F C 0.891 176.924 175.800 0.388 0.000 1.119 363 F CA 0.010 58.204 58.000 0.323 0.000 1.451 363 F CB -0.442 38.653 39.000 0.159 0.000 1.091 363 F HN 0.078 nan 8.300 nan 0.000 0.563 364 N N 2.134 121.097 118.700 0.439 0.000 2.686 364 N HA -0.206 4.543 4.740 0.014 0.000 0.261 364 N C -0.421 175.335 175.510 0.410 0.000 1.001 364 N CA 0.349 53.607 53.050 0.347 0.000 0.764 364 N CB -1.262 37.380 38.487 0.257 0.000 0.898 364 N HN 0.272 nan 8.380 nan 0.000 0.544 365 L N 0.430 121.883 121.223 0.384 0.000 2.483 365 L HA 0.023 4.372 4.340 0.014 0.000 0.275 365 L C 1.220 178.262 176.870 0.286 0.000 1.220 365 L CA 0.254 55.315 54.840 0.368 0.000 0.833 365 L CB 0.260 42.466 42.059 0.245 0.000 1.102 365 L HN 0.288 nan 8.230 nan 0.000 0.490 366 D N -0.509 120.074 120.400 0.305 0.000 2.506 366 D HA 0.127 4.776 4.640 0.014 0.000 0.254 366 D C 0.241 176.648 176.300 0.179 0.000 1.089 366 D CA -0.672 53.469 54.000 0.236 0.000 1.050 366 D CB 0.665 41.631 40.800 0.277 0.000 1.221 366 D HN 0.324 nan 8.370 nan 0.000 0.589 367 D N -0.506 119.990 120.400 0.160 0.000 2.182 367 D HA -0.121 4.527 4.640 0.014 0.000 0.201 367 D C 1.652 178.025 176.300 0.122 0.000 0.986 367 D CA 1.498 55.609 54.000 0.185 0.000 0.847 367 D CB -0.323 40.566 40.800 0.148 0.000 0.942 367 D HN 0.460 nan 8.370 nan 0.000 0.467 368 T N 0.761 115.349 114.554 0.056 0.000 2.777 368 T HA -0.100 4.259 4.350 0.014 0.000 0.266 368 T C 1.844 176.404 174.700 -0.233 0.000 1.040 368 T CA 0.999 63.014 62.100 -0.142 0.000 1.141 368 T CB -0.056 68.597 68.868 -0.359 0.000 0.868 368 T HN 0.236 nan 8.240 nan 0.000 0.444 369 E N 0.337 120.527 120.200 -0.017 0.000 2.072 369 E HA -0.074 4.285 4.350 0.014 0.000 0.191 369 E C 2.290 178.804 176.600 -0.144 0.000 0.985 369 E CA 0.792 57.218 56.400 0.043 0.000 0.801 369 E CB -0.120 29.846 29.700 0.443 0.000 0.750 369 E HN 0.213 nan 8.360 nan 0.000 0.452 370 V N 1.134 120.965 119.914 -0.139 0.000 2.427 370 V HA -0.252 3.877 4.120 0.014 0.000 0.248 370 V C 2.246 177.976 176.094 -0.607 0.000 1.051 370 V CA 1.681 63.786 62.300 -0.324 0.000 1.048 370 V CB -0.670 30.981 31.823 -0.286 0.000 0.666 370 V HN 0.327 nan 8.190 nan 0.000 0.456 371 A N -0.032 122.438 122.820 -0.583 0.000 1.883 371 A HA -0.180 4.148 4.320 0.014 0.000 0.217 371 A C 2.225 179.554 177.584 -0.424 0.000 1.186 371 A CA 1.922 53.651 52.037 -0.513 0.000 0.624 371 A CB -0.555 18.355 19.000 -0.150 0.000 0.822 371 A HN 0.489 nan 8.150 nan 0.000 0.444 372 L N -1.244 119.663 121.223 -0.527 0.000 2.056 372 L HA -0.153 4.195 4.340 0.014 0.000 0.207 372 L C 2.495 179.033 176.870 -0.552 0.000 1.078 372 L CA 0.815 55.260 54.840 -0.658 0.000 0.749 372 L CB -0.483 40.825 42.059 -1.252 0.000 0.901 372 L HN 0.368 nan 8.230 nan 0.000 0.433 373 L N -0.179 120.744 121.223 -0.500 0.000 2.042 373 L HA -0.269 4.080 4.340 0.014 0.000 0.210 373 L C 2.578 179.316 176.870 -0.220 0.000 1.076 373 L CA 1.828 56.582 54.840 -0.143 0.000 0.749 373 L CB -0.706 41.304 42.059 -0.082 0.000 0.893 373 L HN 0.312 nan 8.230 nan 0.000 0.432 374 Q N -1.351 118.234 119.800 -0.358 0.000 2.050 374 Q HA -0.175 4.173 4.340 0.014 0.000 0.202 374 Q C 2.261 178.132 176.000 -0.216 0.000 0.980 374 Q CA 1.646 57.228 55.803 -0.369 0.000 0.840 374 Q CB -0.356 27.934 28.738 -0.746 0.000 0.898 374 Q HN 0.636 nan 8.270 nan 0.000 0.424 375 A N 0.569 123.219 122.820 -0.284 0.000 1.883 375 A HA -0.173 4.155 4.320 0.014 0.000 0.217 375 A C 2.380 179.712 177.584 -0.420 0.000 1.186 375 A CA 1.581 53.275 52.037 -0.572 0.000 0.624 375 A CB -0.922 17.138 19.000 -1.567 0.000 0.822 375 A HN 0.219 nan 8.150 nan 0.000 0.444 376 V N 0.146 119.912 119.914 -0.247 0.000 2.282 376 V HA -0.314 3.815 4.120 0.014 0.000 0.249 376 V C 2.594 178.679 176.094 -0.015 0.000 1.057 376 V CA 2.159 64.451 62.300 -0.014 0.000 1.032 376 V CB -0.855 31.030 31.823 0.103 0.000 0.645 376 V HN 0.581 nan 8.190 nan 0.000 0.447 377 L N -1.022 120.165 121.223 -0.060 0.000 2.012 377 L HA -0.212 4.137 4.340 0.014 0.000 0.210 377 L C 2.475 179.330 176.870 -0.024 0.000 1.073 377 L CA 1.388 56.198 54.840 -0.050 0.000 0.748 377 L CB -0.663 41.343 42.059 -0.089 0.000 0.891 377 L HN 0.341 nan 8.230 nan 0.000 0.431 378 L N -0.398 120.804 121.223 -0.036 0.000 1.989 378 L HA -0.170 4.179 4.340 0.014 0.000 0.211 378 L C 1.677 178.595 176.870 0.080 0.000 1.071 378 L CA 1.818 56.662 54.840 0.007 0.000 0.749 378 L CB -0.401 41.642 42.059 -0.027 0.000 0.890 378 L HN 0.179 nan 8.230 nan 0.000 0.431 379 M N 0.800 120.459 119.600 0.099 0.000 3.706 379 M HA 0.146 4.635 4.480 0.014 0.000 0.204 379 M C 0.099 176.480 176.300 0.134 0.000 1.455 379 M CA 0.296 55.706 55.300 0.183 0.000 1.659 379 M CB -1.460 31.321 32.600 0.302 0.000 1.076 379 M HN 0.108 nan 8.290 nan 0.000 0.577 380 S N 0.581 116.337 115.700 0.093 0.000 2.404 380 S HA 0.193 4.671 4.470 0.014 0.000 0.309 380 S C 1.248 175.882 174.600 0.057 0.000 1.076 380 S CA -0.544 57.694 58.200 0.064 0.000 1.095 380 S CB 0.804 64.026 63.200 0.038 0.000 0.972 380 S HN 0.662 nan 8.310 nan 0.000 0.484 381 S N 1.494 117.224 115.700 0.051 0.000 2.561 381 S HA -0.102 4.376 4.470 0.014 0.000 0.225 381 S C 1.175 175.787 174.600 0.021 0.000 0.977 381 S CA 0.466 58.687 58.200 0.034 0.000 0.926 381 S CB -0.236 62.979 63.200 0.025 0.000 0.769 381 S HN 0.832 nan 8.310 nan 0.000 0.533 382 D N 0.131 120.544 120.400 0.020 0.000 2.349 382 D HA -0.015 4.633 4.640 0.014 0.000 0.224 382 D C 0.559 176.866 176.300 0.012 0.000 1.029 382 D CA -0.213 53.795 54.000 0.012 0.000 0.879 382 D CB -0.188 40.618 40.800 0.009 0.000 0.906 382 D HN 0.120 nan 8.370 nan 0.000 0.528 383 R N 2.601 123.111 120.500 0.016 0.000 2.484 383 R HA 0.142 4.490 4.340 0.014 0.000 0.293 383 R C -2.166 174.139 176.300 0.009 0.000 1.023 383 R CA -1.215 54.893 56.100 0.015 0.000 1.037 383 R CB 0.170 30.484 30.300 0.022 0.000 0.951 383 R HN 0.129 nan 8.270 nan 0.000 0.418 384 P HA 0.096 nan 4.420 nan 0.000 0.271 384 P C 0.279 177.580 177.300 0.000 0.000 1.216 384 P CA 0.384 63.486 63.100 0.003 0.000 0.776 384 P CB 0.983 32.685 31.700 0.003 0.000 0.881 385 G N 1.351 110.150 108.800 -0.002 0.000 2.199 385 G HA2 -0.244 3.725 3.960 0.014 0.000 0.254 385 G HA3 -0.244 3.725 3.960 0.014 0.000 0.254 385 G C 0.228 175.124 174.900 -0.006 0.000 0.982 385 G CA -0.123 44.974 45.100 -0.005 0.000 0.632 385 G HN 0.468 nan 8.290 nan 0.000 0.529 386 L N 0.584 121.805 121.223 -0.004 0.000 2.483 386 L HA 0.441 4.790 4.340 0.014 0.000 0.277 386 L C 1.117 177.980 176.870 -0.011 0.000 1.248 386 L CA 0.668 55.504 54.840 -0.005 0.000 0.825 386 L CB 0.518 42.578 42.059 0.002 0.000 1.096 386 L HN 0.534 nan 8.230 nan 0.000 0.512 390 E N 0.880 121.047 120.200 -0.056 0.000 2.085 390 E HA -0.270 4.088 4.350 0.014 0.000 0.194 390 E C 2.125 178.648 176.600 -0.128 0.000 0.994 390 E CA 2.028 58.385 56.400 -0.072 0.000 0.801 390 E CB -0.015 29.645 29.700 -0.066 0.000 0.743 390 E HN 0.432 nan 8.360 nan 0.000 0.453 391 R N 0.538 120.935 120.500 -0.172 0.000 2.073 391 R HA -0.048 4.300 4.340 0.014 0.000 0.229 391 R C 2.264 178.291 176.300 -0.456 0.000 1.120 391 R CA 0.786 56.677 56.100 -0.349 0.000 0.967 391 R CB -0.045 30.061 30.300 -0.323 0.000 0.862 391 R HN 0.110 nan 8.270 nan 0.000 0.436 392 I N 0.670 121.133 120.570 -0.179 0.000 2.286 392 I HA -0.237 3.941 4.170 0.014 0.000 0.248 392 I C 1.986 178.121 176.117 0.031 0.000 1.115 392 I CA 1.372 62.672 61.300 0.001 0.000 1.392 392 I CB -0.181 37.862 38.000 0.072 0.000 1.065 392 I HN 0.266 nan 8.210 nan 0.000 0.418 393 E N 0.792 120.980 120.200 -0.020 0.000 2.106 393 E HA -0.213 4.146 4.350 0.014 0.000 0.192 393 E C 2.136 178.736 176.600 0.000 0.000 0.984 393 E CA 0.956 57.363 56.400 0.011 0.000 0.806 393 E CB 0.044 29.742 29.700 -0.003 0.000 0.750 393 E HN 0.448 nan 8.360 nan 0.000 0.458 394 K N 0.038 120.380 120.400 -0.096 0.000 2.057 394 K HA -0.153 4.176 4.320 0.014 0.000 0.207 394 K C 2.004 178.613 176.600 0.015 0.000 1.049 394 K CA 1.326 57.556 56.287 -0.093 0.000 0.931 394 K CB -0.190 32.188 32.500 -0.203 0.000 0.714 394 K HN 0.278 nan 8.250 nan 0.000 0.440 395 Y N 1.082 121.399 120.300 0.027 0.000 2.145 395 Y HA -0.263 4.295 4.550 0.014 0.000 0.286 395 Y C 2.891 178.870 175.900 0.132 0.000 1.145 395 Y CA 0.778 58.896 58.100 0.030 0.000 1.148 395 Y CB -0.052 38.483 38.460 0.124 0.000 0.981 395 Y HN 0.215 nan 8.280 nan 0.000 0.507 396 Q N 0.587 120.612 119.800 0.374 0.000 2.050 396 Q HA -0.229 4.120 4.340 0.014 0.000 0.202 396 Q C 1.530 177.694 176.000 0.274 0.000 0.980 396 Q CA 1.930 57.953 55.803 0.367 0.000 0.840 396 Q CB -0.063 28.817 28.738 0.238 0.000 0.898 396 Q HN 0.433 nan 8.270 nan 0.000 0.424 397 D N -0.363 120.136 120.400 0.166 0.000 2.123 397 D HA -0.157 4.492 4.640 0.014 0.000 0.196 397 D C 1.896 178.245 176.300 0.081 0.000 0.992 397 D CA 1.387 55.455 54.000 0.114 0.000 0.833 397 D CB -0.430 40.408 40.800 0.064 0.000 0.954 397 D HN 0.155 nan 8.370 nan 0.000 0.455 398 S N -0.792 114.930 115.700 0.036 0.000 2.368 398 S HA -0.145 4.333 4.470 0.014 0.000 0.225 398 S C 1.969 176.509 174.600 -0.099 0.000 1.030 398 S CA 0.858 59.012 58.200 -0.076 0.000 0.999 398 S CB -0.429 62.677 63.200 -0.157 0.000 0.844 398 S HN 0.190 nan 8.310 nan 0.000 0.459 399 F N 1.247 121.245 119.950 0.080 0.000 2.113 399 F HA 0.048 4.584 4.527 0.015 0.000 0.297 399 F C 2.148 178.036 175.800 0.147 0.000 1.103 399 F CA 0.977 59.023 58.000 0.077 0.000 1.248 399 F CB -0.350 38.698 39.000 0.080 0.000 0.999 399 F HN 0.161 nan 8.300 nan 0.000 0.475 400 L N -0.624 120.829 121.223 0.383 0.000 2.187 400 L HA -0.236 4.112 4.340 0.014 0.000 0.213 400 L C 2.262 179.221 176.870 0.149 0.000 1.100 400 L CA 0.593 55.674 54.840 0.402 0.000 0.765 400 L CB -0.498 41.773 42.059 0.353 0.000 0.904 400 L HN 0.202 nan 8.230 nan 0.000 0.437 401 L N -0.539 120.681 121.223 -0.005 0.000 2.095 401 L HA -0.007 4.342 4.340 0.014 0.000 0.204 401 L C 2.583 179.166 176.870 -0.478 0.000 1.080 401 L CA 1.779 56.447 54.840 -0.288 0.000 0.759 401 L CB -0.634 41.306 42.059 -0.198 0.000 0.914 401 L HN 0.121 nan 8.230 nan 0.000 0.439 402 A N -1.246 121.471 122.820 -0.173 0.000 1.930 402 A HA -0.222 4.107 4.320 0.014 0.000 0.217 402 A C 2.380 179.975 177.584 0.018 0.000 1.175 402 A CA 1.578 53.548 52.037 -0.112 0.000 0.627 402 A CB -1.017 17.953 19.000 -0.049 0.000 0.815 402 A HN 0.503 nan 8.150 nan 0.000 0.443 403 F N 0.218 120.129 119.950 -0.065 0.000 2.075 403 F HA -0.211 4.325 4.527 0.015 0.000 0.297 403 F C 2.472 178.185 175.800 -0.146 0.000 1.113 403 F CA 1.733 59.762 58.000 0.048 0.000 1.218 403 F CB -0.012 39.141 39.000 0.255 0.000 0.984 403 F HN 0.395 nan 8.300 nan 0.000 0.472 404 E N -0.424 119.472 120.200 -0.506 0.000 2.085 404 E HA -0.281 4.077 4.350 0.014 0.000 0.194 404 E C 1.800 178.227 176.600 -0.288 0.000 0.994 404 E CA 1.783 57.607 56.400 -0.960 0.000 0.801 404 E CB -0.279 28.640 29.700 -1.303 0.000 0.743 404 E HN 0.642 nan 8.360 nan 0.000 0.453 405 H N -1.811 117.158 119.070 -0.168 0.000 2.389 405 H HA -0.139 4.426 4.556 0.014 0.000 0.299 405 H C 1.839 177.155 175.328 -0.020 0.000 1.081 405 H CA 1.079 57.064 56.048 -0.106 0.000 1.345 405 H CB -0.079 29.598 29.762 -0.143 0.000 1.393 405 H HN 0.240 nan 8.280 nan 0.000 0.520 406 Y N 1.215 121.540 120.300 0.041 0.000 2.224 406 Y HA -0.207 4.352 4.550 0.014 0.000 0.289 406 Y C 2.108 178.190 175.900 0.304 0.000 1.146 406 Y CA 0.893 59.073 58.100 0.134 0.000 1.182 406 Y CB -0.093 38.459 38.460 0.154 0.000 0.983 406 Y HN 0.135 nan 8.280 nan 0.000 0.524 407 I N 0.312 121.061 120.570 0.297 0.000 2.353 407 I HA -0.266 3.912 4.170 0.014 0.000 0.248 407 I C 1.751 177.920 176.117 0.087 0.000 1.119 407 I CA 1.075 62.524 61.300 0.248 0.000 1.417 407 I CB -1.338 36.849 38.000 0.312 0.000 1.078 407 I HN 0.323 nan 8.210 nan 0.000 0.421 408 N N 0.706 119.437 118.700 0.052 0.000 2.120 408 N HA -0.252 4.497 4.740 0.014 0.000 0.188 408 N C 1.943 177.451 175.510 -0.004 0.000 1.024 408 N CA 1.289 54.346 53.050 0.012 0.000 0.852 408 N CB -0.771 37.726 38.487 0.017 0.000 1.003 408 N HN 0.437 nan 8.380 nan 0.000 0.424 409 Y N 1.963 122.209 120.300 -0.090 0.000 2.181 409 Y HA -0.062 4.498 4.550 0.016 0.000 0.288 409 Y C 2.157 177.956 175.900 -0.167 0.000 1.146 409 Y CA 1.477 59.520 58.100 -0.094 0.000 1.164 409 Y CB -0.046 38.387 38.460 -0.044 0.000 0.982 409 Y HN -0.100 nan 8.280 nan 0.000 0.515 410 R N 1.555 121.758 120.500 -0.495 0.000 2.115 410 R HA -0.083 4.265 4.340 0.014 0.000 0.226 410 R C 0.301 176.276 176.300 -0.542 0.000 1.100 410 R CA 1.156 56.879 56.100 -0.628 0.000 0.980 410 R CB -0.548 29.516 30.300 -0.393 0.000 0.875 410 R HN 0.551 nan 8.270 nan 0.000 0.445 411 K N 1.334 121.527 120.400 -0.346 0.000 4.040 411 K HA -0.191 4.138 4.320 0.014 0.000 0.279 411 K C -0.887 175.368 176.600 -0.575 0.000 0.890 411 K CA 0.712 56.793 56.287 -0.343 0.000 0.782 411 K CB -2.183 30.147 32.500 -0.285 0.000 1.613 411 K HN 0.364 nan 8.250 nan 0.000 0.440 412 H N 1.591 120.281 119.070 -0.633 0.000 2.871 412 H HA 0.006 4.570 4.556 0.013 0.000 0.355 412 H C 0.663 175.636 175.328 -0.591 0.000 1.092 412 H CA 0.068 55.685 56.048 -0.718 0.000 1.420 412 H CB 0.471 29.557 29.762 -1.126 0.000 1.400 412 H HN 0.351 nan 8.280 nan 0.000 0.604 413 H N 2.069 121.071 119.070 -0.114 0.000 2.638 413 H HA 0.213 4.777 4.556 0.014 0.000 0.232 413 H C -0.458 174.838 175.328 -0.053 0.000 1.756 413 H CA -0.074 55.926 56.048 -0.080 0.000 1.234 413 H CB -0.567 29.152 29.762 -0.073 0.000 1.616 413 H HN 0.136 nan 8.280 nan 0.000 0.510 414 V N 1.310 121.237 119.914 0.020 0.000 2.577 414 V HA 0.097 4.226 4.120 0.014 0.000 0.303 414 V C 0.571 176.694 176.094 0.048 0.000 1.042 414 V CA -0.885 61.438 62.300 0.038 0.000 0.872 414 V CB 2.487 34.356 31.823 0.077 0.000 0.998 414 V HN 0.464 nan 8.190 nan 0.000 0.423 415 T N 4.183 118.731 114.554 -0.010 0.000 2.901 415 T HA 0.216 4.575 4.350 0.014 0.000 0.301 415 T C 0.592 175.261 174.700 -0.051 0.000 1.012 415 T CA 0.375 62.407 62.100 -0.114 0.000 1.135 415 T CB -0.171 68.575 68.868 -0.204 0.000 0.936 415 T HN 0.883 nan 8.240 nan 0.000 0.539 416 H N 2.583 121.707 119.070 0.091 0.000 2.770 416 H HA -0.169 4.395 4.556 0.013 0.000 0.309 416 H C 0.572 175.963 175.328 0.105 0.000 1.206 416 H CA 0.847 56.950 56.048 0.092 0.000 1.147 416 H CB -2.157 27.629 29.762 0.041 0.000 1.422 416 H HN 0.739 nan 8.280 nan 0.000 0.420 417 F N -0.327 119.663 119.950 0.067 0.000 2.043 417 F HA -0.244 4.290 4.527 0.012 0.000 0.297 417 F C 2.529 178.387 175.800 0.096 0.000 1.121 417 F CA 2.524 60.519 58.000 -0.008 0.000 1.199 417 F CB -0.350 38.622 39.000 -0.048 0.000 0.968 417 F HN 0.510 nan 8.300 nan 0.000 0.478 418 W N 2.086 123.421 121.300 0.059 0.000 2.298 418 W HA -0.251 4.418 4.660 0.014 0.000 0.328 418 W C -0.756 175.684 176.519 -0.132 0.000 1.259 418 W CA 1.879 59.175 57.345 -0.082 0.000 1.251 418 W CB -1.827 27.627 29.460 -0.010 0.000 1.161 418 W HN 0.014 nan 8.180 nan 0.000 0.466 419 P HA -0.196 nan 4.420 nan 0.000 0.217 419 P C 1.271 178.406 177.300 -0.274 0.000 1.148 419 P CA 2.513 65.443 63.100 -0.284 0.000 0.828 419 P CB -0.341 31.300 31.700 -0.099 0.000 0.783 420 K N -1.268 119.032 120.400 -0.167 0.000 2.097 420 K HA -0.100 4.229 4.320 0.014 0.000 0.205 420 K C 1.913 178.442 176.600 -0.119 0.000 1.050 420 K CA 0.851 57.092 56.287 -0.077 0.000 0.938 420 K CB -0.748 31.745 32.500 -0.011 0.000 0.718 420 K HN 0.038 nan 8.250 nan 0.000 0.442 421 L N 1.567 122.614 121.223 -0.293 0.000 1.989 421 L HA -0.168 4.181 4.340 0.014 0.000 0.211 421 L C 2.018 178.582 176.870 -0.510 0.000 1.071 421 L CA 1.590 56.167 54.840 -0.438 0.000 0.749 421 L CB -0.831 40.860 42.059 -0.613 0.000 0.890 421 L HN 0.178 nan 8.230 nan 0.000 0.431 422 L N -1.736 119.072 121.223 -0.692 0.000 2.137 422 L HA -0.314 4.034 4.340 0.014 0.000 0.213 422 L C 2.557 179.226 176.870 -0.334 0.000 1.085 422 L CA 1.454 55.954 54.840 -0.567 0.000 0.760 422 L CB -0.593 41.088 42.059 -0.630 0.000 0.893 422 L HN 0.339 nan 8.230 nan 0.000 0.434 423 M N -0.765 118.668 119.600 -0.278 0.000 2.296 423 M HA -0.177 4.311 4.480 0.014 0.000 0.265 423 M C 2.188 178.372 176.300 -0.194 0.000 1.064 423 M CA 1.377 56.562 55.300 -0.192 0.000 1.109 423 M CB -0.162 32.353 32.600 -0.142 0.000 1.396 423 M HN 0.027 nan 8.290 nan 0.000 0.430 424 K N 0.257 120.505 120.400 -0.254 0.000 2.057 424 K HA -0.072 4.257 4.320 0.014 0.000 0.207 424 K C 1.724 178.197 176.600 -0.213 0.000 1.049 424 K CA 1.033 57.156 56.287 -0.272 0.000 0.931 424 K CB -0.730 31.529 32.500 -0.401 0.000 0.714 424 K HN 0.112 nan 8.250 nan 0.000 0.440 425 V N 0.750 120.541 119.914 -0.205 0.000 2.282 425 V HA -0.339 3.789 4.120 0.014 0.000 0.249 425 V C 1.977 177.998 176.094 -0.122 0.000 1.057 425 V CA 2.432 64.642 62.300 -0.150 0.000 1.032 425 V CB -0.823 30.917 31.823 -0.139 0.000 0.645 425 V HN 0.414 nan 8.190 nan 0.000 0.447 426 T N -0.455 114.025 114.554 -0.123 0.000 2.684 426 T HA -0.216 4.143 4.350 0.014 0.000 0.267 426 T C 1.662 176.311 174.700 -0.085 0.000 1.036 426 T CA 1.762 63.806 62.100 -0.094 0.000 1.148 426 T CB -0.445 68.367 68.868 -0.093 0.000 0.863 426 T HN 0.508 nan 8.240 nan 0.000 0.436 427 D N 0.988 121.328 120.400 -0.101 0.000 2.178 427 D HA -0.015 4.633 4.640 0.014 0.000 0.201 427 D C 2.096 178.343 176.300 -0.087 0.000 0.980 427 D CA 0.673 54.618 54.000 -0.090 0.000 0.842 427 D CB -0.287 40.449 40.800 -0.107 0.000 0.948 427 D HN 0.330 nan 8.370 nan 0.000 0.472 428 L N 0.663 121.824 121.223 -0.103 0.000 2.093 428 L HA -0.100 4.249 4.340 0.014 0.000 0.208 428 L C 2.586 179.415 176.870 -0.068 0.000 1.085 428 L CA 0.900 55.682 54.840 -0.097 0.000 0.755 428 L CB -0.134 41.854 42.059 -0.118 0.000 0.904 428 L HN -0.040 nan 8.230 nan 0.000 0.435 429 R N -0.921 119.544 120.500 -0.059 0.000 2.092 429 R HA -0.128 4.221 4.340 0.014 0.000 0.231 429 R C 2.177 178.463 176.300 -0.023 0.000 1.119 429 R CA 1.045 57.123 56.100 -0.036 0.000 0.970 429 R CB -0.456 29.824 30.300 -0.033 0.000 0.864 429 R HN 0.260 nan 8.270 nan 0.000 0.440 430 M N 0.974 120.555 119.600 -0.031 0.000 2.108 430 M HA -0.100 4.388 4.480 0.014 0.000 0.261 430 M C 2.331 178.627 176.300 -0.007 0.000 1.066 430 M CA 1.398 56.688 55.300 -0.018 0.000 1.107 430 M CB -0.743 31.841 32.600 -0.026 0.000 1.356 430 M HN 0.103 nan 8.290 nan 0.000 0.406 431 I N -0.639 119.919 120.570 -0.020 0.000 2.179 431 I HA -0.223 3.956 4.170 0.014 0.000 0.242 431 I C 2.518 178.645 176.117 0.018 0.000 1.088 431 I CA 1.451 62.745 61.300 -0.010 0.000 1.357 431 I CB -1.062 36.911 38.000 -0.044 0.000 1.051 431 I HN 0.339 nan 8.210 nan 0.000 0.409 432 G N 0.701 109.504 108.800 0.005 0.000 2.476 432 G HA2 -0.170 3.799 3.960 0.014 0.000 0.218 432 G HA3 -0.170 3.799 3.960 0.014 0.000 0.218 432 G C 1.057 176.002 174.900 0.076 0.000 1.164 432 G CA 0.728 45.851 45.100 0.039 0.000 0.768 432 G HN 0.515 nan 8.290 nan 0.000 0.560 436 A N 1.274 124.067 122.820 -0.045 0.000 1.903 436 A HA -0.228 4.101 4.320 0.014 0.000 0.219 436 A C 2.545 180.140 177.584 0.018 0.000 1.191 436 A CA 2.931 54.949 52.037 -0.032 0.000 0.638 436 A CB -1.084 17.942 19.000 0.042 0.000 0.823 436 A HN 0.462 nan 8.150 nan 0.000 0.451 437 S N -1.358 114.365 115.700 0.037 0.000 2.383 437 S HA -0.164 4.315 4.470 0.014 0.000 0.227 437 S C 2.217 176.905 174.600 0.148 0.000 1.026 437 S CA 1.163 59.409 58.200 0.076 0.000 0.981 437 S CB -0.377 62.884 63.200 0.101 0.000 0.818 437 S HN 0.485 nan 8.310 nan 0.000 0.472 438 R N 0.310 120.872 120.500 0.105 0.000 2.081 438 R HA -0.024 4.325 4.340 0.014 0.000 0.235 438 R C 1.979 178.344 176.300 0.108 0.000 1.131 438 R CA 1.454 57.632 56.100 0.129 0.000 0.960 438 R CB -1.501 28.835 30.300 0.060 0.000 0.856 438 R HN 0.650 nan 8.270 nan 0.000 0.436 439 F N 1.318 121.158 119.950 -0.183 0.000 2.126 439 F HA -0.185 4.350 4.527 0.014 0.000 0.299 439 F C 2.044 177.799 175.800 -0.076 0.000 1.096 439 F CA 1.304 59.211 58.000 -0.156 0.000 1.255 439 F CB -0.172 38.637 39.000 -0.318 0.000 0.997 439 F HN -0.091 nan 8.300 nan 0.000 0.479 440 L N -0.406 120.725 121.223 -0.153 0.000 2.042 440 L HA -0.295 4.053 4.340 0.014 0.000 0.210 440 L C 2.628 179.349 176.870 -0.249 0.000 1.076 440 L CA 1.433 56.119 54.840 -0.258 0.000 0.749 440 L CB -1.182 40.759 42.059 -0.197 0.000 0.893 440 L HN 0.277 nan 8.230 nan 0.000 0.432 441 H N -0.662 118.347 119.070 -0.101 0.000 2.357 441 H HA -0.122 4.443 4.556 0.015 0.000 0.301 441 H C 2.395 177.676 175.328 -0.077 0.000 1.082 441 H CA 1.579 57.586 56.048 -0.068 0.000 1.342 441 H CB -0.064 29.680 29.762 -0.031 0.000 1.389 441 H HN 0.359 nan 8.280 nan 0.000 0.511 442 M N 0.630 120.258 119.600 0.048 0.000 2.086 442 M HA -0.141 4.348 4.480 0.014 0.000 0.261 442 M C 1.907 178.220 176.300 0.021 0.000 1.067 442 M CA 1.421 56.753 55.300 0.053 0.000 1.116 442 M CB -0.088 32.649 32.600 0.227 0.000 1.348 442 M HN 0.005 nan 8.290 nan 0.000 0.407 443 K N 0.026 120.316 120.400 -0.183 0.000 2.633 443 K HA -0.041 4.288 4.320 0.014 0.000 0.193 443 K C 1.077 177.628 176.600 -0.081 0.000 1.033 443 K CA 0.499 56.678 56.287 -0.181 0.000 0.980 443 K CB -0.001 32.208 32.500 -0.485 0.000 0.800 443 K HN 0.287 nan 8.250 nan 0.000 0.493 444 V N -0.546 119.332 119.914 -0.061 0.000 3.371 444 V HA -0.014 4.114 4.120 0.014 0.000 0.246 444 V C 1.087 177.160 176.094 -0.036 0.000 1.303 444 V CA 0.362 62.635 62.300 -0.044 0.000 1.156 444 V CB 0.451 32.244 31.823 -0.050 0.000 0.929 444 V HN 0.185 nan 8.190 nan 0.000 0.459 445 E N -0.478 119.697 120.200 -0.043 0.000 2.437 445 E HA 0.231 4.590 4.350 0.014 0.000 0.189 445 E C -0.369 176.134 176.600 -0.161 0.000 1.054 445 E CA 0.058 56.411 56.400 -0.078 0.000 0.874 445 E CB 0.319 29.980 29.700 -0.065 0.000 1.011 445 E HN 0.525 nan 8.360 nan 0.000 0.474 446 C N -0.095 119.118 119.300 -0.145 0.000 3.307 446 C HA 0.389 4.858 4.460 0.014 0.000 0.333 446 C C -2.739 172.221 174.990 -0.051 0.000 1.291 446 C CA -1.471 57.409 59.018 -0.230 0.000 1.273 446 C CB 1.876 29.250 27.740 -0.611 0.000 1.580 446 C HN 0.096 nan 8.230 nan 0.000 0.481 447 P HA 0.352 nan 4.420 nan 0.000 0.296 447 P C 0.671 178.073 177.300 0.171 0.000 1.310 447 P CA -0.166 62.970 63.100 0.061 0.000 0.900 447 P CB 0.865 32.576 31.700 0.018 0.000 1.111 448 T N -1.216 113.506 114.554 0.280 0.000 2.718 448 T HA -0.349 4.009 4.350 0.014 0.000 0.266 448 T C 1.470 176.374 174.700 0.340 0.000 1.033 448 T CA 1.839 64.195 62.100 0.427 0.000 1.151 448 T CB -1.084 67.928 68.868 0.241 0.000 0.853 448 T HN 0.593 nan 8.240 nan 0.000 0.466 449 E N 0.788 121.086 120.200 0.164 0.000 2.169 449 E HA -0.219 4.140 4.350 0.014 0.000 0.202 449 E C 1.896 178.531 176.600 0.058 0.000 1.016 449 E CA 1.378 57.836 56.400 0.096 0.000 0.817 449 E CB -0.209 29.520 29.700 0.047 0.000 0.736 449 E HN 0.448 nan 8.360 nan 0.000 0.462 450 L N 0.197 121.400 121.223 -0.033 0.000 2.478 450 L HA 0.071 4.420 4.340 0.014 0.000 0.223 450 L C 0.478 177.231 176.870 -0.194 0.000 1.140 450 L CA 0.762 55.528 54.840 -0.123 0.000 0.842 450 L CB -0.708 41.284 42.059 -0.111 0.000 0.953 450 L HN 0.035 nan 8.230 nan 0.000 0.452 451 F N 1.148 121.195 119.950 0.161 0.000 2.391 451 F HA 0.333 4.868 4.527 0.014 0.000 0.359 451 F C -1.596 174.292 175.800 0.146 0.000 1.122 451 F CA -2.402 55.679 58.000 0.135 0.000 1.120 451 F CB 0.264 39.443 39.000 0.298 0.000 1.142 451 F HN -0.138 nan 8.300 nan 0.000 0.483 452 P HA -0.078 nan 4.420 nan 0.000 0.266 452 P C -1.811 175.668 177.300 0.299 0.000 1.186 452 P CA -0.781 62.452 63.100 0.222 0.000 0.767 452 P CB 0.237 32.050 31.700 0.189 0.000 0.820 453 P HA -0.143 nan 4.420 nan 0.000 0.218 453 P C 1.347 178.747 177.300 0.167 0.000 1.149 453 P CA 0.977 64.184 63.100 0.179 0.000 0.817 453 P CB 0.042 31.812 31.700 0.117 0.000 0.785 454 L N -0.934 120.383 121.223 0.158 0.000 2.044 454 L HA -0.016 4.332 4.340 0.014 0.000 0.205 454 L C 2.527 179.463 176.870 0.111 0.000 1.075 454 L CA 1.428 56.328 54.840 0.100 0.000 0.747 454 L CB -1.671 40.435 42.059 0.079 0.000 0.903 454 L HN -0.212 nan 8.230 nan 0.000 0.435 455 F N -0.262 119.751 119.950 0.105 0.000 2.115 455 F HA -0.309 4.226 4.527 0.014 0.000 0.300 455 F C 2.066 177.951 175.800 0.141 0.000 1.092 455 F CA 2.016 60.132 58.000 0.193 0.000 1.245 455 F CB -0.192 39.013 39.000 0.341 0.000 0.995 455 F HN 0.075 nan 8.300 nan 0.000 0.481 456 L N -0.268 121.167 121.223 0.354 0.000 2.109 456 L HA -0.158 4.191 4.340 0.014 0.000 0.207 456 L C 2.500 179.376 176.870 0.009 0.000 1.086 456 L CA 0.968 55.942 54.840 0.224 0.000 0.760 456 L CB -0.804 41.426 42.059 0.286 0.000 0.910 456 L HN 0.102 nan 8.230 nan 0.000 0.437 457 E N 0.168 120.361 120.200 -0.011 0.000 2.049 457 E HA -0.216 4.143 4.350 0.014 0.000 0.198 457 E C 2.327 178.805 176.600 -0.204 0.000 1.007 457 E CA 1.511 57.866 56.400 -0.075 0.000 0.809 457 E CB -0.477 29.187 29.700 -0.060 0.000 0.749 457 E HN 0.316 nan 8.360 nan 0.000 0.450 458 V N 0.106 119.792 119.914 -0.380 0.000 2.379 458 V HA -0.170 3.959 4.120 0.014 0.000 0.245 458 V C 1.965 177.604 176.094 -0.758 0.000 1.044 458 V CA 1.534 63.443 62.300 -0.651 0.000 1.036 458 V CB -0.440 30.777 31.823 -1.009 0.000 0.664 458 V HN 0.148 nan 8.190 nan 0.000 0.453 459 F N 0.215 119.843 119.950 -0.537 0.000 2.749 459 F HA 0.202 4.738 4.527 0.015 0.000 0.300 459 F C 1.063 176.498 175.800 -0.609 0.000 1.103 459 F CA -0.218 57.346 58.000 -0.726 0.000 1.342 459 F CB 0.408 38.616 39.000 -1.320 0.000 1.098 459 F HN 0.255 nan 8.300 nan 0.000 0.586 460 E N 0.961 121.036 120.200 -0.208 0.000 2.176 460 E HA 0.189 4.548 4.350 0.014 0.000 0.267 460 E C -0.815 175.783 176.600 -0.004 0.000 0.893 460 E CA -0.975 55.429 56.400 0.007 0.000 0.761 460 E CB 1.165 30.987 29.700 0.204 0.000 1.133 460 E HN 0.111 nan 8.360 nan 0.000 0.409 461 D N 0.000 120.407 120.400 0.012 0.000 6.856 461 D HA 0.000 4.649 4.640 0.014 0.000 0.175 461 D CA 0.000 54.001 54.000 0.002 0.000 0.868 461 D CB 0.000 40.806 40.800 0.010 0.000 0.688 461 D HN 0.000 nan 8.370 nan 0.000 0.683