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 2cn8_1_A DATA FIRST_RESID 212 DATA SEQUENCE YPKALRDEYI MSKTLGSXXX XEVKLAFERK TCKKVAIKII SKXXXXXXXX DATA SEQUENCE XXXXXXXNVE TEIEILKKLN HPCIIKIKNF FDAEDYYIVL ELMEGGELFD DATA SEQUENCE KVVGNKRLKE ATCKLYFYQM LLAVQYLHEN GIIHRDLKPE NVLLSSQEED DATA SEQUENCE CLIKITDFGH SKILXXTSLM RTLCXXPTYL APEVLVSVGT AGYNRAVDCW DATA SEQUENCE SLGVILFICL SGYPPFSEHX XXVSLKDQIT SGKYNFIPEV WAEVSEKALD DATA SEQUENCE LVKKLLVVDP KARFTTEEAL RHPWLQDEDM KRKFQDLLSE EN 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 212 Y HA 0.000 nan 4.550 nan 0.000 0.201 212 Y C 0.000 175.790 175.900 -0.183 0.000 1.272 212 Y CA 0.000 58.014 58.100 -0.143 0.000 1.940 212 Y CB 0.000 38.356 38.460 -0.174 0.000 1.050 213 P HA -0.020 nan 4.420 nan 0.000 0.266 213 P C 0.526 177.744 177.300 -0.137 0.000 1.186 213 P CA -0.035 62.992 63.100 -0.123 0.000 0.767 213 P CB 1.426 33.017 31.700 -0.182 0.000 0.820 214 K N 1.823 122.176 120.400 -0.079 0.000 2.032 214 K HA -0.188 4.127 4.320 -0.009 0.000 0.209 214 K C 1.929 178.474 176.600 -0.092 0.000 1.048 214 K CA 1.672 57.920 56.287 -0.065 0.000 0.927 214 K CB -0.546 31.935 32.500 -0.031 0.000 0.712 214 K HN 0.538 nan 8.250 nan 0.000 0.441 215 A N 1.696 124.473 122.820 -0.072 0.000 1.948 215 A HA -0.207 4.108 4.320 -0.009 0.000 0.220 215 A C 2.108 179.566 177.584 -0.210 0.000 1.177 215 A CA 1.698 53.722 52.037 -0.022 0.000 0.636 215 A CB -0.606 18.486 19.000 0.153 0.000 0.815 215 A HN 0.488 nan 8.150 nan 0.000 0.449 216 L N -0.319 120.550 121.223 -0.589 0.000 2.034 216 L HA -0.144 4.191 4.340 -0.009 0.000 0.203 216 L C 2.773 179.422 176.870 -0.369 0.000 1.074 216 L CA 2.050 56.322 54.840 -0.947 0.000 0.748 216 L CB -0.429 40.878 42.059 -1.253 0.000 0.905 216 L HN 0.524 nan 8.230 nan 0.000 0.439 217 R N -0.126 120.217 120.500 -0.263 0.000 2.185 217 R HA -0.277 4.058 4.340 -0.009 0.000 0.247 217 R C 1.549 177.791 176.300 -0.096 0.000 1.159 217 R CA 2.281 58.310 56.100 -0.119 0.000 0.988 217 R CB -1.272 29.001 30.300 -0.044 0.000 0.871 217 R HN 0.441 nan 8.270 nan 0.000 0.458 218 D N -0.421 119.911 120.400 -0.112 0.000 2.263 218 D HA -0.106 4.529 4.640 -0.009 0.000 0.208 218 D C 1.349 177.574 176.300 -0.124 0.000 0.971 218 D CA 1.255 55.202 54.000 -0.089 0.000 0.867 218 D CB 0.176 40.939 40.800 -0.063 0.000 0.929 218 D HN 0.573 nan 8.370 nan 0.000 0.492 219 E N -1.915 118.163 120.200 -0.203 0.000 2.399 219 E HA 0.057 4.402 4.350 -0.009 0.000 0.205 219 E C -0.452 175.739 176.600 -0.681 0.000 0.906 219 E CA 0.022 56.166 56.400 -0.427 0.000 0.998 219 E CB 0.871 30.275 29.700 -0.493 0.000 1.002 219 E HN 0.217 nan 8.360 nan 0.000 0.501 220 Y N 0.185 120.438 120.300 -0.079 0.000 2.391 220 Y HA 0.380 4.925 4.550 -0.008 0.000 0.341 220 Y C -0.226 175.638 175.900 -0.059 0.000 0.965 220 Y CA -0.830 57.231 58.100 -0.064 0.000 1.067 220 Y CB 1.189 39.567 38.460 -0.137 0.000 1.199 220 Y HN -0.133 nan 8.280 nan 0.000 0.450 221 I N 5.215 125.884 120.570 0.164 0.000 2.294 221 I HA 0.111 4.276 4.170 -0.009 0.000 0.295 221 I C -0.156 176.059 176.117 0.163 0.000 1.098 221 I CA -0.155 61.231 61.300 0.144 0.000 1.277 221 I CB 0.009 38.097 38.000 0.147 0.000 1.434 221 I HN 0.447 nan 8.210 nan 0.000 0.498 222 M N 4.032 123.642 119.600 0.017 0.000 2.245 222 M HA 0.136 4.611 4.480 -0.009 0.000 0.312 222 M C 0.499 176.847 176.300 0.080 0.000 1.070 222 M CA 0.839 56.095 55.300 -0.074 0.000 1.162 222 M CB 0.645 33.018 32.600 -0.377 0.000 1.448 222 M HN 0.676 nan 8.290 nan 0.000 0.446 223 S N -0.202 115.535 115.700 0.062 0.000 3.003 223 S HA 0.429 4.894 4.470 -0.009 0.000 0.313 223 S C -1.272 173.376 174.600 0.080 0.000 1.230 223 S CA -0.831 57.445 58.200 0.127 0.000 0.977 223 S CB 0.963 64.308 63.200 0.243 0.000 1.340 223 S HN 0.697 nan 8.310 nan 0.000 0.608 224 K N 0.780 121.227 120.400 0.079 0.000 2.276 224 K HA 0.358 4.673 4.320 -0.009 0.000 0.259 224 K C -0.520 176.101 176.600 0.036 0.000 1.001 224 K CA 0.033 56.357 56.287 0.061 0.000 0.927 224 K CB -0.041 32.496 32.500 0.063 0.000 0.969 224 K HN 0.398 nan 8.250 nan 0.000 0.490 225 T N 3.027 117.606 114.554 0.041 0.000 2.901 225 T HA 0.142 4.486 4.350 -0.009 0.000 0.301 225 T C 0.820 175.532 174.700 0.020 0.000 1.012 225 T CA -0.397 61.722 62.100 0.032 0.000 1.135 225 T CB 0.337 69.228 68.868 0.039 0.000 0.936 225 T HN 0.532 nan 8.240 nan 0.000 0.539 226 L N 2.237 123.466 121.223 0.009 0.000 2.640 226 L HA 0.423 4.757 4.340 -0.009 0.000 0.230 226 L C 1.210 178.087 176.870 0.012 0.000 1.123 226 L CA -0.277 54.567 54.840 0.007 0.000 0.900 226 L CB -0.210 41.844 42.059 -0.008 0.000 1.146 226 L HN 0.932 nan 8.230 nan 0.000 0.484 227 G N -0.280 108.528 108.800 0.013 0.000 2.334 227 G HA2 0.169 4.124 3.960 -0.009 0.000 0.566 227 G HA3 0.169 4.124 3.960 -0.009 0.000 0.566 227 G C -0.916 173.985 174.900 0.000 0.000 1.413 227 G CA -0.248 44.858 45.100 0.009 0.000 0.993 227 G HN 0.096 nan 8.290 nan 0.000 0.642 234 V N 4.611 124.529 119.914 0.007 0.000 2.448 234 V HA 0.509 4.624 4.120 -0.009 0.000 0.295 234 V C -0.325 175.768 176.094 -0.001 0.000 1.025 234 V CA -0.756 61.544 62.300 0.000 0.000 0.859 234 V CB 1.653 33.472 31.823 -0.006 0.000 0.988 234 V HN 0.464 nan 8.190 nan 0.000 0.431 235 K N 3.374 123.766 120.400 -0.013 0.000 2.156 235 K HA 0.572 4.887 4.320 -0.009 0.000 0.254 235 K C -0.690 175.865 176.600 -0.076 0.000 0.950 235 K CA -0.907 55.363 56.287 -0.028 0.000 0.849 235 K CB 2.776 35.257 32.500 -0.032 0.000 1.100 235 K HN 0.508 nan 8.250 nan 0.000 0.434 236 L N 1.452 122.620 121.223 -0.092 0.000 2.417 236 L HA 0.477 4.811 4.340 -0.009 0.000 0.268 236 L C -0.705 176.027 176.870 -0.231 0.000 1.158 236 L CA 0.447 55.176 54.840 -0.185 0.000 0.819 236 L CB 0.950 42.895 42.059 -0.190 0.000 1.112 236 L HN 0.785 nan 8.230 nan 0.000 0.458 237 A N 3.629 126.233 122.820 -0.361 0.000 2.589 237 A HA 0.736 5.051 4.320 -0.009 0.000 0.296 237 A C -1.712 175.675 177.584 -0.329 0.000 1.062 237 A CA -0.502 51.395 52.037 -0.234 0.000 0.686 237 A CB 0.768 19.680 19.000 -0.146 0.000 1.282 237 A HN 0.507 nan 8.150 nan 0.000 0.404 238 F N 0.845 120.855 119.950 0.099 0.000 2.495 238 F HA 0.442 4.964 4.527 -0.008 0.000 0.327 238 F C 0.571 176.459 175.800 0.146 0.000 1.103 238 F CA -0.437 57.627 58.000 0.106 0.000 0.949 238 F CB 1.849 40.880 39.000 0.052 0.000 1.142 238 F HN 0.602 nan 8.300 nan 0.000 0.457 239 E N 2.269 122.649 120.200 0.301 0.000 2.415 239 E HA 0.031 4.376 4.350 -0.009 0.000 0.263 239 E C 1.048 177.660 176.600 0.020 0.000 0.995 239 E CA -0.111 56.344 56.400 0.092 0.000 0.915 239 E CB 0.981 30.723 29.700 0.070 0.000 0.951 239 E HN 0.598 nan 8.360 nan 0.000 0.449 240 R N 2.978 123.413 120.500 -0.109 0.000 2.152 240 R HA -0.167 4.168 4.340 -0.009 0.000 0.232 240 R C 1.045 177.316 176.300 -0.050 0.000 1.117 240 R CA 1.472 57.533 56.100 -0.066 0.000 0.981 240 R CB 0.224 30.460 30.300 -0.106 0.000 0.870 240 R HN 0.269 nan 8.270 nan 0.000 0.451 241 K N -1.335 119.030 120.400 -0.059 0.000 2.284 241 K HA 0.023 4.338 4.320 -0.009 0.000 0.198 241 K C 1.646 178.239 176.600 -0.013 0.000 1.048 241 K CA 1.374 57.639 56.287 -0.037 0.000 0.987 241 K CB 0.630 33.104 32.500 -0.043 0.000 0.800 241 K HN 0.286 nan 8.250 nan 0.000 0.486 242 T N -4.224 110.334 114.554 0.005 0.000 2.959 242 T HA 0.076 4.420 4.350 -0.009 0.000 0.254 242 T C 1.145 175.875 174.700 0.049 0.000 1.003 242 T CA 0.139 62.254 62.100 0.026 0.000 0.950 242 T CB -0.298 68.592 68.868 0.037 0.000 1.090 242 T HN 0.159 nan 8.240 nan 0.000 0.503 243 C N 1.814 121.157 119.300 0.071 0.000 4.320 243 C HA -0.145 4.309 4.460 -0.009 0.000 0.281 243 C C 0.806 175.925 174.990 0.215 0.000 1.432 243 C CA 0.643 59.738 59.018 0.129 0.000 1.884 243 C CB -2.420 25.345 27.740 0.041 0.000 1.378 243 C HN 0.835 nan 8.230 nan 0.000 0.771 244 K N 1.568 122.065 120.400 0.162 0.000 2.485 244 K HA 0.110 4.425 4.320 -0.009 0.000 0.277 244 K C 0.326 177.025 176.600 0.165 0.000 0.990 244 K CA 0.550 56.926 56.287 0.148 0.000 0.994 244 K CB 0.420 32.981 32.500 0.103 0.000 0.906 244 K HN 0.495 nan 8.250 nan 0.000 0.488 245 K N 2.597 123.048 120.400 0.086 0.000 2.218 245 K HA 0.237 4.552 4.320 -0.009 0.000 0.276 245 K C -0.069 176.492 176.600 -0.065 0.000 1.022 245 K CA -0.658 55.569 56.287 -0.099 0.000 0.946 245 K CB 1.308 33.713 32.500 -0.159 0.000 1.000 245 K HN 0.511 nan 8.250 nan 0.000 0.468 246 V N -2.338 117.504 119.914 -0.121 0.000 3.202 246 V HA 0.870 4.985 4.120 -0.009 0.000 0.306 246 V C -1.329 174.685 176.094 -0.133 0.000 1.283 246 V CA -1.190 61.064 62.300 -0.077 0.000 1.065 246 V CB 1.735 33.546 31.823 -0.020 0.000 1.079 246 V HN 0.828 nan 8.190 nan 0.000 0.448 247 A N 1.105 123.865 122.820 -0.100 0.000 2.356 247 A HA 0.965 5.280 4.320 -0.009 0.000 0.323 247 A C -0.864 176.662 177.584 -0.098 0.000 1.119 247 A CA -0.806 51.172 52.037 -0.097 0.000 0.790 247 A CB 1.372 20.338 19.000 -0.056 0.000 1.273 247 A HN 1.015 nan 8.150 nan 0.000 0.452 248 I N 1.585 122.104 120.570 -0.086 0.000 2.468 248 I HA 0.286 4.451 4.170 -0.009 0.000 0.284 248 I C -0.166 175.954 176.117 0.005 0.000 1.038 248 I CA -0.391 60.876 61.300 -0.057 0.000 1.083 248 I CB 1.894 39.827 38.000 -0.112 0.000 1.223 248 I HN 0.637 nan 8.210 nan 0.000 0.443 249 K N 7.250 127.671 120.400 0.035 0.000 2.276 249 K HA 0.542 4.857 4.320 -0.009 0.000 0.285 249 K C -0.868 175.742 176.600 0.017 0.000 1.062 249 K CA -0.417 55.888 56.287 0.029 0.000 0.918 249 K CB 0.931 33.453 32.500 0.037 0.000 1.055 249 K HN 0.553 nan 8.250 nan 0.000 0.477 250 I N 6.451 127.004 120.570 -0.029 0.000 2.321 250 I HA 0.288 4.453 4.170 -0.009 0.000 0.291 250 I C -0.184 175.869 176.117 -0.107 0.000 0.998 250 I CA -0.582 60.624 61.300 -0.157 0.000 1.227 250 I CB 1.178 39.098 38.000 -0.132 0.000 1.368 250 I HN 0.428 nan 8.210 nan 0.000 0.466 251 I N 5.778 126.284 120.570 -0.106 0.000 2.418 251 I HA 0.274 4.439 4.170 -0.009 0.000 0.287 251 I C 0.371 176.459 176.117 -0.048 0.000 1.008 251 I CA -0.401 60.898 61.300 -0.001 0.000 1.104 251 I CB 1.922 39.997 38.000 0.126 0.000 1.264 251 I HN 0.584 nan 8.210 nan 0.000 0.438 252 S N 6.551 122.221 115.700 -0.049 0.000 2.669 252 S HA 0.619 5.084 4.470 -0.009 0.000 0.270 252 S C -0.341 174.225 174.600 -0.056 0.000 1.225 252 S CA -0.668 57.481 58.200 -0.084 0.000 0.991 252 S CB 1.810 64.972 63.200 -0.063 0.000 0.987 252 S HN 0.614 nan 8.310 nan 0.000 0.552 270 V N 0.817 120.607 119.914 -0.207 0.000 2.599 270 V HA -0.028 4.087 4.120 -0.009 0.000 0.245 270 V C 2.037 177.930 176.094 -0.336 0.000 1.046 270 V CA 1.571 63.681 62.300 -0.315 0.000 1.065 270 V CB -0.179 31.287 31.823 -0.595 0.000 0.703 270 V HN 0.252 nan 8.190 nan 0.000 0.464 271 E N 0.405 120.423 120.200 -0.303 0.000 2.068 271 E HA -0.281 4.064 4.350 -0.009 0.000 0.207 271 E C 2.177 178.648 176.600 -0.215 0.000 1.032 271 E CA 2.289 58.537 56.400 -0.253 0.000 0.839 271 E CB -1.126 28.483 29.700 -0.151 0.000 0.758 271 E HN 0.550 nan 8.360 nan 0.000 0.457 272 T N 1.553 116.013 114.554 -0.157 0.000 2.607 272 T HA -0.231 4.114 4.350 -0.009 0.000 0.267 272 T C 1.876 176.495 174.700 -0.135 0.000 1.049 272 T CA 1.871 63.896 62.100 -0.124 0.000 1.162 272 T CB -0.346 68.473 68.868 -0.082 0.000 0.863 272 T HN 0.316 nan 8.240 nan 0.000 0.424 273 E N 0.064 120.184 120.200 -0.133 0.000 2.048 273 E HA -0.184 4.161 4.350 -0.009 0.000 0.202 273 E C 2.209 178.714 176.600 -0.158 0.000 1.021 273 E CA 1.410 57.754 56.400 -0.093 0.000 0.825 273 E CB -0.121 29.540 29.700 -0.065 0.000 0.756 273 E HN 0.281 nan 8.360 nan 0.000 0.454 274 I N 1.428 121.846 120.570 -0.253 0.000 2.127 274 I HA -0.277 3.888 4.170 -0.009 0.000 0.241 274 I C 2.253 178.219 176.117 -0.252 0.000 1.075 274 I CA 1.533 62.640 61.300 -0.321 0.000 1.334 274 I CB -1.518 36.126 38.000 -0.593 0.000 1.040 274 I HN 0.236 nan 8.210 nan 0.000 0.405 275 E N 0.669 120.731 120.200 -0.230 0.000 2.070 275 E HA -0.229 4.115 4.350 -0.009 0.000 0.197 275 E C 2.371 178.870 176.600 -0.168 0.000 1.004 275 E CA 1.424 57.718 56.400 -0.176 0.000 0.805 275 E CB -0.161 29.451 29.700 -0.146 0.000 0.744 275 E HN 0.474 nan 8.360 nan 0.000 0.451 276 I N 0.892 121.346 120.570 -0.192 0.000 2.142 276 I HA -0.304 3.861 4.170 -0.009 0.000 0.240 276 I C 2.464 178.410 176.117 -0.285 0.000 1.078 276 I CA 1.136 62.285 61.300 -0.252 0.000 1.343 276 I CB -0.304 37.497 38.000 -0.332 0.000 1.046 276 I HN 0.124 nan 8.210 nan 0.000 0.405 277 L N 0.385 121.447 121.223 -0.269 0.000 2.191 277 L HA -0.194 4.141 4.340 -0.009 0.000 0.212 277 L C 2.599 179.389 176.870 -0.134 0.000 1.103 277 L CA 1.139 55.849 54.840 -0.215 0.000 0.769 277 L CB -0.502 41.490 42.059 -0.112 0.000 0.908 277 L HN 0.221 nan 8.230 nan 0.000 0.438 278 K N 0.243 120.567 120.400 -0.127 0.000 2.103 278 K HA -0.110 4.205 4.320 -0.009 0.000 0.204 278 K C 1.967 178.525 176.600 -0.070 0.000 1.052 278 K CA 1.008 57.242 56.287 -0.089 0.000 0.945 278 K CB -0.018 32.422 32.500 -0.099 0.000 0.722 278 K HN 0.331 nan 8.250 nan 0.000 0.443 279 K N 0.149 120.497 120.400 -0.087 0.000 2.296 279 K HA 0.011 4.326 4.320 -0.009 0.000 0.200 279 K C 0.221 176.811 176.600 -0.017 0.000 1.048 279 K CA 0.217 56.469 56.287 -0.059 0.000 0.966 279 K CB 0.157 32.610 32.500 -0.078 0.000 0.754 279 K HN -0.082 nan 8.250 nan 0.000 0.466 280 L N 1.262 122.473 121.223 -0.021 0.000 2.307 280 L HA 0.216 4.551 4.340 -0.009 0.000 0.282 280 L C -0.407 176.509 176.870 0.075 0.000 1.051 280 L CA -0.114 54.777 54.840 0.085 0.000 0.804 280 L CB 1.134 43.214 42.059 0.035 0.000 1.197 280 L HN 0.043 nan 8.230 nan 0.000 0.431 281 N N 2.695 121.470 118.700 0.125 0.000 2.576 281 N HA 0.274 5.009 4.740 -0.009 0.000 0.269 281 N C -1.622 173.812 175.510 -0.127 0.000 1.058 281 N CA -0.333 52.725 53.050 0.013 0.000 0.860 281 N CB 0.525 39.029 38.487 0.029 0.000 1.249 281 N HN 0.601 nan 8.380 nan 0.000 0.525 282 H N 4.004 122.903 119.070 -0.285 0.000 3.087 282 H HA 0.215 4.766 4.556 -0.008 0.000 0.348 282 H C -2.333 172.880 175.328 -0.192 0.000 1.092 282 H CA -1.165 54.638 56.048 -0.407 0.000 1.285 282 H CB 2.545 31.794 29.762 -0.855 0.000 1.875 282 H HN 0.380 nan 8.280 nan 0.000 0.512 283 P HA -0.064 nan 4.420 nan 0.000 0.219 283 P C 0.677 178.016 177.300 0.064 0.000 1.146 283 P CA 0.813 63.832 63.100 -0.134 0.000 0.808 283 P CB 0.085 31.677 31.700 -0.180 0.000 0.779 284 C N 0.288 119.760 119.300 0.286 0.000 2.492 284 C HA 0.448 4.903 4.460 -0.009 0.000 0.317 284 C C 0.885 175.969 174.990 0.156 0.000 1.347 284 C CA -0.454 58.703 59.018 0.232 0.000 1.759 284 C CB -1.776 26.087 27.740 0.205 0.000 2.127 284 C HN 0.126 nan 8.230 nan 0.000 0.579 285 I N 0.733 121.394 120.570 0.152 0.000 2.534 285 I HA 0.301 4.466 4.170 -0.009 0.000 0.288 285 I C -0.393 175.804 176.117 0.134 0.000 1.077 285 I CA -0.688 60.703 61.300 0.152 0.000 1.051 285 I CB 1.693 39.770 38.000 0.129 0.000 1.234 285 I HN -0.030 nan 8.210 nan 0.000 0.425 286 I N 7.060 127.732 120.570 0.169 0.000 2.775 286 I HA -0.035 4.130 4.170 -0.009 0.000 0.290 286 I C 0.142 176.319 176.117 0.100 0.000 1.203 286 I CA 0.744 62.119 61.300 0.125 0.000 1.433 286 I CB 0.106 38.189 38.000 0.139 0.000 1.354 286 I HN 0.442 nan 8.210 nan 0.000 0.579 287 K N 7.227 127.663 120.400 0.060 0.000 2.110 287 K HA 0.488 4.803 4.320 -0.009 0.000 0.263 287 K C -0.496 176.128 176.600 0.040 0.000 0.975 287 K CA -0.773 55.536 56.287 0.037 0.000 0.895 287 K CB 1.661 34.175 32.500 0.024 0.000 1.060 287 K HN 0.579 nan 8.250 nan 0.000 0.448 288 I N 1.450 122.037 120.570 0.029 0.000 2.488 288 I HA 0.131 4.296 4.170 -0.009 0.000 0.299 288 I C 0.083 176.223 176.117 0.039 0.000 0.984 288 I CA -0.088 61.234 61.300 0.036 0.000 1.250 288 I CB 0.906 38.915 38.000 0.015 0.000 1.389 288 I HN 0.626 nan 8.210 nan 0.000 0.488 289 K N 3.863 124.297 120.400 0.057 0.000 2.464 289 K HA 0.325 4.640 4.320 -0.009 0.000 0.206 289 K C -0.314 176.340 176.600 0.091 0.000 1.186 289 K CA -0.198 56.132 56.287 0.073 0.000 0.990 289 K CB 0.490 33.044 32.500 0.089 0.000 1.003 289 K HN 0.564 nan 8.250 nan 0.000 0.562 290 N N -0.553 118.201 118.700 0.089 0.000 3.533 290 N HA 0.205 4.940 4.740 -0.009 0.000 0.229 290 N C -2.137 173.432 175.510 0.099 0.000 1.418 290 N CA -0.566 52.518 53.050 0.057 0.000 0.880 290 N CB 1.342 39.913 38.487 0.140 0.000 1.415 290 N HN -0.066 nan 8.380 nan 0.000 0.491 291 F N 1.516 121.277 119.950 -0.314 0.000 2.639 291 F HA 0.622 5.144 4.527 -0.008 0.000 0.326 291 F C -2.040 173.539 175.800 -0.368 0.000 1.150 291 F CA -0.604 57.297 58.000 -0.166 0.000 1.057 291 F CB 0.691 39.639 39.000 -0.087 0.000 1.300 291 F HN 0.292 nan 8.300 nan 0.000 0.486 292 F N 5.492 125.010 119.950 -0.719 0.000 2.495 292 F HA 0.363 4.885 4.527 -0.009 0.000 0.327 292 F C 0.481 175.859 175.800 -0.703 0.000 1.103 292 F CA -0.620 57.034 58.000 -0.577 0.000 0.949 292 F CB 1.572 40.439 39.000 -0.222 0.000 1.142 292 F HN 0.564 nan 8.300 nan 0.000 0.457 293 D N 1.957 122.194 120.400 -0.271 0.000 2.615 293 D HA 0.110 4.745 4.640 -0.009 0.000 0.259 293 D C 0.867 177.215 176.300 0.080 0.000 0.999 293 D CA 0.438 54.443 54.000 0.009 0.000 0.938 293 D CB 0.129 41.069 40.800 0.233 0.000 1.121 293 D HN 0.544 nan 8.370 nan 0.000 0.487 294 A N 1.356 124.226 122.820 0.083 0.000 2.520 294 A HA 0.003 4.318 4.320 -0.009 0.000 0.279 294 A C 0.856 178.480 177.584 0.066 0.000 1.031 294 A CA 1.767 53.844 52.037 0.066 0.000 0.943 294 A CB -1.171 17.865 19.000 0.060 0.000 0.899 294 A HN 0.531 nan 8.150 nan 0.000 0.508 295 E N 0.626 120.822 120.200 -0.006 0.000 4.143 295 E HA -0.211 4.134 4.350 -0.009 0.000 0.169 295 E C -0.239 176.281 176.600 -0.134 0.000 1.110 295 E CA 1.813 58.190 56.400 -0.038 0.000 2.567 295 E CB -1.288 28.424 29.700 0.020 0.000 1.671 295 E HN 0.744 nan 8.360 nan 0.000 0.528 296 D N -1.339 119.020 120.400 -0.067 0.000 2.392 296 D HA 0.413 5.048 4.640 -0.009 0.000 0.246 296 D C -0.928 175.154 176.300 -0.363 0.000 1.013 296 D CA -0.280 53.529 54.000 -0.320 0.000 0.993 296 D CB 0.643 41.214 40.800 -0.381 0.000 1.219 296 D HN 0.181 nan 8.370 nan 0.000 0.538 297 Y N 0.168 120.343 120.300 -0.208 0.000 2.308 297 Y HA 0.388 4.933 4.550 -0.008 0.000 0.329 297 Y C -0.438 175.255 175.900 -0.344 0.000 1.111 297 Y CA -0.545 57.499 58.100 -0.092 0.000 1.179 297 Y CB 0.821 39.350 38.460 0.115 0.000 1.201 297 Y HN 0.160 nan 8.280 nan 0.000 0.483 298 Y N 3.273 123.661 120.300 0.148 0.000 2.326 298 Y HA 0.498 5.043 4.550 -0.008 0.000 0.329 298 Y C -0.655 175.354 175.900 0.182 0.000 0.973 298 Y CA -1.155 57.019 58.100 0.123 0.000 1.162 298 Y CB 1.022 39.519 38.460 0.063 0.000 1.147 298 Y HN 0.416 nan 8.280 nan 0.000 0.456 299 I N 4.173 124.918 120.570 0.291 0.000 2.330 299 I HA 0.362 4.526 4.170 -0.009 0.000 0.289 299 I C -0.680 175.528 176.117 0.151 0.000 1.001 299 I CA -0.794 60.677 61.300 0.285 0.000 1.193 299 I CB 1.166 39.302 38.000 0.226 0.000 1.345 299 I HN 0.284 nan 8.210 nan 0.000 0.461 300 V N 7.813 127.797 119.914 0.118 0.000 2.432 300 V HA 0.431 4.546 4.120 -0.009 0.000 0.275 300 V C 0.145 176.249 176.094 0.016 0.000 1.043 300 V CA -0.329 61.963 62.300 -0.012 0.000 0.925 300 V CB 1.000 32.750 31.823 -0.122 0.000 0.985 300 V HN 0.484 nan 8.190 nan 0.000 0.466 301 L N 2.821 124.041 121.223 -0.005 0.000 2.309 301 L HA 0.567 4.901 4.340 -0.009 0.000 0.261 301 L C 0.174 177.048 176.870 0.007 0.000 1.021 301 L CA -1.002 53.849 54.840 0.018 0.000 0.823 301 L CB 1.916 43.992 42.059 0.029 0.000 1.366 301 L HN 0.471 nan 8.230 nan 0.000 0.423 302 E N 0.943 121.155 120.200 0.020 0.000 2.604 302 E HA -0.028 4.317 4.350 -0.009 0.000 0.267 302 E C -0.795 175.804 176.600 -0.002 0.000 0.970 302 E CA 0.141 56.549 56.400 0.014 0.000 0.956 302 E CB 0.569 30.281 29.700 0.020 0.000 0.939 302 E HN 0.205 nan 8.360 nan 0.000 0.465 303 L N 4.114 125.330 121.223 -0.012 0.000 2.326 303 L HA 0.247 4.582 4.340 -0.009 0.000 0.278 303 L C -0.875 175.988 176.870 -0.011 0.000 1.092 303 L CA 0.069 54.894 54.840 -0.025 0.000 0.810 303 L CB 0.952 42.983 42.059 -0.047 0.000 1.153 303 L HN 0.481 nan 8.230 nan 0.000 0.439 304 M N 4.112 123.705 119.600 -0.011 0.000 2.044 304 M HA 0.264 4.739 4.480 -0.009 0.000 0.333 304 M C 0.519 176.817 176.300 -0.004 0.000 1.004 304 M CA -0.251 55.047 55.300 -0.005 0.000 0.954 304 M CB 1.062 33.659 32.600 -0.005 0.000 1.468 304 M HN 0.583 nan 8.290 nan 0.000 0.414 305 E N 1.755 121.956 120.200 0.001 0.000 2.418 305 E HA 0.007 4.352 4.350 -0.009 0.000 0.197 305 E C 1.783 178.389 176.600 0.011 0.000 1.026 305 E CA 0.912 57.316 56.400 0.006 0.000 0.862 305 E CB 0.141 29.849 29.700 0.012 0.000 0.799 305 E HN 0.972 nan 8.360 nan 0.000 0.518 306 G N -0.544 108.260 108.800 0.007 0.000 2.777 306 G HA2 0.315 4.270 3.960 -0.009 0.000 0.211 306 G HA3 0.315 4.270 3.960 -0.009 0.000 0.211 306 G C 0.753 175.660 174.900 0.012 0.000 1.149 306 G CA 0.192 45.298 45.100 0.010 0.000 0.785 306 G HN 0.497 nan 8.290 nan 0.000 0.536 307 G N -0.133 108.673 108.800 0.010 0.000 2.760 307 G HA2 -0.156 3.799 3.960 -0.009 0.000 0.246 307 G HA3 -0.156 3.799 3.960 -0.009 0.000 0.246 307 G C -0.395 174.517 174.900 0.021 0.000 1.359 307 G CA -0.397 44.717 45.100 0.022 0.000 0.861 307 G HN 0.483 nan 8.290 nan 0.000 0.541 308 E N -0.647 119.582 120.200 0.049 0.000 2.349 308 E HA 0.414 4.758 4.350 -0.009 0.000 0.262 308 E C 1.448 178.099 176.600 0.086 0.000 1.088 308 E CA -0.332 56.104 56.400 0.061 0.000 0.899 308 E CB 1.312 31.062 29.700 0.083 0.000 1.044 308 E HN 0.640 nan 8.360 nan 0.000 0.420 309 L N 2.237 123.501 121.223 0.069 0.000 2.217 309 L HA -0.057 4.278 4.340 -0.009 0.000 0.211 309 L C 1.740 178.686 176.870 0.127 0.000 1.107 309 L CA 1.264 56.140 54.840 0.060 0.000 0.783 309 L CB -0.435 41.638 42.059 0.024 0.000 0.919 309 L HN 0.689 nan 8.230 nan 0.000 0.442 310 F N 1.210 121.168 119.950 0.013 0.000 2.085 310 F HA -0.349 4.172 4.527 -0.009 0.000 0.299 310 F C 1.894 177.709 175.800 0.025 0.000 1.096 310 F CA 2.357 60.371 58.000 0.023 0.000 1.227 310 F CB -0.489 38.524 39.000 0.021 0.000 0.983 310 F HN 0.263 nan 8.300 nan 0.000 0.482 311 D N -0.057 120.418 120.400 0.125 0.000 2.350 311 D HA -0.113 4.522 4.640 -0.009 0.000 0.216 311 D C 1.960 178.227 176.300 -0.054 0.000 0.968 311 D CA 0.817 54.822 54.000 0.009 0.000 0.894 311 D CB -0.218 40.642 40.800 0.099 0.000 0.909 311 D HN 0.408 nan 8.370 nan 0.000 0.520 312 K N 0.127 120.507 120.400 -0.033 0.000 2.323 312 K HA 0.056 4.371 4.320 -0.009 0.000 0.197 312 K C 1.818 178.381 176.600 -0.061 0.000 1.043 312 K CA 0.354 56.632 56.287 -0.014 0.000 0.997 312 K CB 0.951 33.487 32.500 0.059 0.000 0.807 312 K HN 0.207 nan 8.250 nan 0.000 0.497 313 V N -1.034 118.805 119.914 -0.126 0.000 3.621 313 V HA 0.091 4.206 4.120 -0.009 0.000 0.263 313 V C 0.936 176.887 176.094 -0.239 0.000 1.272 313 V CA -0.522 61.690 62.300 -0.148 0.000 1.080 313 V CB -0.302 31.465 31.823 -0.094 0.000 0.816 313 V HN -0.077 nan 8.190 nan 0.000 0.451 314 V N 0.635 120.303 119.914 -0.410 0.000 2.814 314 V HA 0.573 4.688 4.120 -0.009 0.000 0.307 314 V C 1.137 177.114 176.094 -0.197 0.000 1.089 314 V CA 0.474 62.528 62.300 -0.410 0.000 1.212 314 V CB -0.717 30.816 31.823 -0.483 0.000 0.912 314 V HN 1.760 nan 8.190 nan 0.000 0.497 315 G N 3.792 112.515 108.800 -0.129 0.000 2.546 315 G HA2 -0.226 3.728 3.960 -0.009 0.000 0.285 315 G HA3 -0.226 3.728 3.960 -0.009 0.000 0.285 315 G C 0.162 175.023 174.900 -0.065 0.000 1.105 315 G CA -0.042 45.013 45.100 -0.075 0.000 1.189 315 G HN 1.418 nan 8.290 nan 0.000 0.534 316 N N -1.073 117.597 118.700 -0.050 0.000 2.578 316 N HA -0.261 4.474 4.740 -0.009 0.000 0.245 316 N C 1.674 177.146 175.510 -0.063 0.000 1.165 316 N CA 1.921 54.947 53.050 -0.040 0.000 0.747 316 N CB -0.286 38.177 38.487 -0.040 0.000 1.077 316 N HN 0.900 nan 8.380 nan 0.000 0.556 317 K N 0.852 121.207 120.400 -0.076 0.000 1.992 317 K HA -0.126 4.189 4.320 -0.009 0.000 0.227 317 K C 0.656 177.204 176.600 -0.086 0.000 1.016 317 K CA 2.009 58.250 56.287 -0.076 0.000 1.059 317 K CB 0.103 32.555 32.500 -0.079 0.000 0.752 317 K HN 0.503 nan 8.250 nan 0.000 0.449 318 R N -1.405 119.040 120.500 -0.092 0.000 5.096 318 R HA -0.076 4.259 4.340 -0.009 0.000 0.368 318 R C -1.875 174.367 176.300 -0.097 0.000 1.022 318 R CA 0.145 56.176 56.100 -0.115 0.000 1.379 318 R CB -1.702 28.503 30.300 -0.159 0.000 2.344 318 R HN 0.155 nan 8.270 nan 0.000 0.763 319 L N 2.839 124.003 121.223 -0.097 0.000 2.360 319 L HA 0.502 4.837 4.340 -0.009 0.000 0.271 319 L C 0.662 177.472 176.870 -0.100 0.000 1.057 319 L CA -0.825 53.968 54.840 -0.078 0.000 0.803 319 L CB 1.339 43.366 42.059 -0.053 0.000 1.207 319 L HN 0.719 nan 8.230 nan 0.000 0.445 320 K N 1.675 122.023 120.400 -0.087 0.000 2.451 320 K HA -0.065 4.250 4.320 -0.009 0.000 0.280 320 K C 0.984 177.543 176.600 -0.069 0.000 1.020 320 K CA 0.081 56.321 56.287 -0.080 0.000 1.008 320 K CB 0.750 33.208 32.500 -0.069 0.000 0.917 320 K HN 0.693 nan 8.250 nan 0.000 0.478 321 E N 3.505 123.681 120.200 -0.040 0.000 2.086 321 E HA -0.313 4.032 4.350 -0.009 0.000 0.200 321 E C 1.505 178.136 176.600 0.053 0.000 1.012 321 E CA 1.889 58.312 56.400 0.038 0.000 0.812 321 E CB -0.136 29.617 29.700 0.087 0.000 0.743 321 E HN 0.807 nan 8.360 nan 0.000 0.453 322 A N -0.061 122.746 122.820 -0.021 0.000 2.019 322 A HA -0.169 4.146 4.320 -0.009 0.000 0.219 322 A C 2.348 179.842 177.584 -0.149 0.000 1.164 322 A CA 2.086 54.073 52.037 -0.083 0.000 0.644 322 A CB -0.815 18.138 19.000 -0.079 0.000 0.805 322 A HN 0.482 nan 8.150 nan 0.000 0.449 323 T N -2.684 111.759 114.554 -0.184 0.000 2.976 323 T HA -0.112 4.233 4.350 -0.009 0.000 0.257 323 T C 1.837 176.269 174.700 -0.447 0.000 1.051 323 T CA 1.511 63.387 62.100 -0.373 0.000 1.141 323 T CB -0.902 67.713 68.868 -0.421 0.000 0.881 323 T HN 0.450 nan 8.240 nan 0.000 0.461 324 C N 1.359 120.548 119.300 -0.184 0.000 2.349 324 C HA -0.107 4.348 4.460 -0.009 0.000 0.274 324 C C 2.690 177.757 174.990 0.129 0.000 1.178 324 C CA 1.667 60.705 59.018 0.034 0.000 1.769 324 C CB -1.153 26.672 27.740 0.142 0.000 2.047 324 C HN 0.694 nan 8.230 nan 0.000 0.448 325 K N 0.148 120.535 120.400 -0.021 0.000 2.020 325 K HA -0.205 4.110 4.320 -0.009 0.000 0.212 325 K C 1.862 178.374 176.600 -0.146 0.000 1.050 325 K CA 1.634 57.691 56.287 -0.383 0.000 0.929 325 K CB -0.543 31.574 32.500 -0.639 0.000 0.714 325 K HN 0.365 nan 8.250 nan 0.000 0.443 326 L N 0.114 121.254 121.223 -0.139 0.000 1.989 326 L HA -0.198 4.137 4.340 -0.009 0.000 0.211 326 L C 1.956 178.935 176.870 0.182 0.000 1.071 326 L CA 1.814 56.636 54.840 -0.029 0.000 0.749 326 L CB -0.811 41.202 42.059 -0.077 0.000 0.890 326 L HN 0.275 nan 8.230 nan 0.000 0.431 327 Y N -1.410 118.956 120.300 0.110 0.000 2.224 327 Y HA -0.226 4.318 4.550 -0.009 0.000 0.289 327 Y C 2.462 178.449 175.900 0.145 0.000 1.146 327 Y CA 1.071 59.245 58.100 0.123 0.000 1.182 327 Y CB -1.251 37.287 38.460 0.129 0.000 0.983 327 Y HN 0.269 nan 8.280 nan 0.000 0.524 328 F N -1.087 118.987 119.950 0.206 0.000 2.234 328 F HA -0.132 4.389 4.527 -0.009 0.000 0.296 328 F C 2.415 178.285 175.800 0.115 0.000 1.089 328 F CA 0.442 58.544 58.000 0.170 0.000 1.343 328 F CB -0.773 38.383 39.000 0.261 0.000 1.040 328 F HN 0.003 nan 8.300 nan 0.000 0.498 329 Y N 1.534 121.805 120.300 -0.049 0.000 2.102 329 Y HA -0.346 4.199 4.550 -0.009 0.000 0.280 329 Y C 2.400 178.117 175.900 -0.304 0.000 1.178 329 Y CA 2.427 60.402 58.100 -0.208 0.000 1.146 329 Y CB -0.803 37.504 38.460 -0.257 0.000 0.968 329 Y HN 0.228 nan 8.280 nan 0.000 0.504 330 Q N -1.024 118.635 119.800 -0.235 0.000 2.123 330 Q HA -0.177 4.158 4.340 -0.009 0.000 0.199 330 Q C 2.411 178.244 176.000 -0.279 0.000 0.966 330 Q CA 1.653 57.256 55.803 -0.333 0.000 0.845 330 Q CB -0.188 28.499 28.738 -0.086 0.000 0.907 330 Q HN 0.535 nan 8.270 nan 0.000 0.439 331 M N 0.214 119.668 119.600 -0.243 0.000 2.117 331 M HA -0.170 4.305 4.480 -0.009 0.000 0.262 331 M C 2.020 178.090 176.300 -0.384 0.000 1.065 331 M CA 1.388 56.525 55.300 -0.272 0.000 1.114 331 M CB -0.111 32.341 32.600 -0.246 0.000 1.361 331 M HN 0.214 nan 8.290 nan 0.000 0.408 332 L N -0.300 120.612 121.223 -0.519 0.000 2.072 332 L HA -0.170 4.165 4.340 -0.009 0.000 0.205 332 L C 2.271 178.928 176.870 -0.356 0.000 1.079 332 L CA 0.865 55.437 54.840 -0.447 0.000 0.752 332 L CB -0.566 41.231 42.059 -0.437 0.000 0.906 332 L HN 0.301 nan 8.230 nan 0.000 0.436 333 L N -0.309 120.656 121.223 -0.431 0.000 2.042 333 L HA -0.246 4.089 4.340 -0.009 0.000 0.210 333 L C 2.884 179.565 176.870 -0.314 0.000 1.076 333 L CA 1.304 55.944 54.840 -0.333 0.000 0.749 333 L CB -0.887 40.951 42.059 -0.368 0.000 0.893 333 L HN 0.270 nan 8.230 nan 0.000 0.432 334 A N -0.196 122.417 122.820 -0.346 0.000 1.858 334 A HA -0.141 4.174 4.320 -0.009 0.000 0.216 334 A C 2.328 179.758 177.584 -0.256 0.000 1.190 334 A CA 1.828 53.624 52.037 -0.402 0.000 0.617 334 A CB -0.902 17.965 19.000 -0.221 0.000 0.827 334 A HN 0.168 nan 8.150 nan 0.000 0.443 335 V N 0.146 119.905 119.914 -0.258 0.000 2.407 335 V HA -0.294 3.821 4.120 -0.009 0.000 0.248 335 V C 2.694 178.518 176.094 -0.449 0.000 1.055 335 V CA 2.215 64.312 62.300 -0.339 0.000 1.049 335 V CB -0.802 30.818 31.823 -0.338 0.000 0.662 335 V HN 0.715 nan 8.190 nan 0.000 0.455 336 Q N -0.755 118.882 119.800 -0.271 0.000 2.061 336 Q HA -0.281 4.054 4.340 -0.009 0.000 0.204 336 Q C 2.254 178.203 176.000 -0.084 0.000 0.984 336 Q CA 2.400 58.114 55.803 -0.149 0.000 0.846 336 Q CB -0.285 28.404 28.738 -0.083 0.000 0.902 336 Q HN 0.776 nan 8.270 nan 0.000 0.421 337 Y N 0.751 120.913 120.300 -0.230 0.000 2.274 337 Y HA -0.230 4.314 4.550 -0.009 0.000 0.290 337 Y C 1.731 177.560 175.900 -0.119 0.000 1.145 337 Y CA 1.416 59.410 58.100 -0.177 0.000 1.203 337 Y CB -0.062 38.206 38.460 -0.319 0.000 0.984 337 Y HN 0.097 nan 8.280 nan 0.000 0.533 338 L N -0.869 120.312 121.223 -0.069 0.000 1.988 338 L HA -0.259 4.076 4.340 -0.009 0.000 0.207 338 L C 2.438 179.301 176.870 -0.011 0.000 1.071 338 L CA 1.890 56.701 54.840 -0.048 0.000 0.744 338 L CB -1.089 41.022 42.059 0.086 0.000 0.893 338 L HN 0.303 nan 8.230 nan 0.000 0.433 339 H N -0.085 118.963 119.070 -0.036 0.000 2.357 339 H HA -0.227 4.323 4.556 -0.009 0.000 0.296 339 H C 1.951 177.229 175.328 -0.082 0.000 1.108 339 H CA 1.414 57.440 56.048 -0.038 0.000 1.273 339 H CB -0.034 29.724 29.762 -0.007 0.000 1.367 339 H HN 0.433 nan 8.280 nan 0.000 0.498 340 E N 0.217 120.414 120.200 -0.004 0.000 2.472 340 E HA -0.068 4.277 4.350 -0.009 0.000 0.200 340 E C 0.673 177.191 176.600 -0.136 0.000 1.046 340 E CA 0.213 56.571 56.400 -0.071 0.000 0.871 340 E CB 0.201 29.844 29.700 -0.094 0.000 0.806 340 E HN 0.449 nan 8.360 nan 0.000 0.533 341 N N -0.374 118.221 118.700 -0.176 0.000 2.291 341 N HA 0.061 4.796 4.740 -0.009 0.000 0.244 341 N C 0.281 175.725 175.510 -0.111 0.000 1.216 341 N CA 0.467 53.395 53.050 -0.203 0.000 0.879 341 N CB 1.602 39.867 38.487 -0.370 0.000 1.167 341 N HN 0.154 nan 8.380 nan 0.000 0.515 342 G N 1.378 110.142 108.800 -0.061 0.000 2.258 342 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.274 342 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.274 342 G C 0.004 174.902 174.900 -0.004 0.000 1.021 342 G CA 0.154 45.235 45.100 -0.032 0.000 0.798 342 G HN 0.293 nan 8.290 nan 0.000 0.507 343 I N 0.136 120.729 120.570 0.039 0.000 2.404 343 I HA 0.520 4.685 4.170 -0.009 0.000 0.293 343 I C 0.410 176.654 176.117 0.212 0.000 0.992 343 I CA -0.969 60.383 61.300 0.085 0.000 1.149 343 I CB 1.616 39.651 38.000 0.059 0.000 1.315 343 I HN -0.068 nan 8.210 nan 0.000 0.446 344 I N 5.191 125.870 120.570 0.182 0.000 2.404 344 I HA 0.217 4.382 4.170 -0.009 0.000 0.293 344 I C 1.330 177.600 176.117 0.255 0.000 0.992 344 I CA -0.388 61.059 61.300 0.244 0.000 1.149 344 I CB 1.712 39.787 38.000 0.125 0.000 1.315 344 I HN 0.560 nan 8.210 nan 0.000 0.446 345 H N 5.769 124.975 119.070 0.225 0.000 2.294 345 H HA 0.088 4.638 4.556 -0.009 0.000 0.306 345 H C 1.382 176.778 175.328 0.114 0.000 1.065 345 H CA 1.831 57.981 56.048 0.170 0.000 1.343 345 H CB 0.450 30.263 29.762 0.085 0.000 1.396 345 H HN 0.682 nan 8.280 nan 0.000 0.506 346 R N -0.652 120.045 120.500 0.329 0.000 3.296 346 R HA -0.144 4.191 4.340 -0.009 0.000 0.488 346 R C -0.673 175.758 176.300 0.219 0.000 0.695 346 R CA 1.119 57.343 56.100 0.206 0.000 1.396 346 R CB -1.343 29.027 30.300 0.117 0.000 2.084 346 R HN 0.413 nan 8.270 nan 0.000 0.427 347 D N 0.055 120.698 120.400 0.406 0.000 2.837 347 D HA 0.223 4.857 4.640 -0.009 0.000 0.340 347 D C -0.638 175.821 176.300 0.266 0.000 1.451 347 D CA -0.220 53.960 54.000 0.300 0.000 0.798 347 D CB 0.343 41.282 40.800 0.231 0.000 1.169 347 D HN 0.200 nan 8.370 nan 0.000 0.449 348 L N 1.855 123.142 121.223 0.106 0.000 2.513 348 L HA 0.164 4.499 4.340 -0.009 0.000 0.272 348 L C 0.534 177.417 176.870 0.022 0.000 1.187 348 L CA 0.710 55.472 54.840 -0.129 0.000 0.895 348 L CB 0.160 42.152 42.059 -0.112 0.000 1.147 348 L HN 0.094 nan 8.230 nan 0.000 0.483 349 K N 2.357 122.764 120.400 0.012 0.000 2.607 349 K HA 0.427 4.742 4.320 -0.009 0.000 0.287 349 K C -2.718 173.923 176.600 0.068 0.000 0.996 349 K CA -1.559 54.770 56.287 0.070 0.000 0.876 349 K CB 1.137 33.687 32.500 0.085 0.000 1.496 349 K HN -0.112 nan 8.250 nan 0.000 0.415 350 P HA -0.156 nan 4.420 nan 0.000 0.220 350 P C 0.167 177.553 177.300 0.143 0.000 1.148 350 P CA 1.120 64.308 63.100 0.147 0.000 0.803 350 P CB 0.113 31.943 31.700 0.217 0.000 0.782 351 E N -0.763 119.499 120.200 0.103 0.000 2.333 351 E HA -0.111 4.234 4.350 -0.009 0.000 0.198 351 E C 0.642 177.236 176.600 -0.011 0.000 1.007 351 E CA 0.683 57.077 56.400 -0.010 0.000 0.845 351 E CB -0.524 29.067 29.700 -0.181 0.000 0.766 351 E HN 0.329 nan 8.360 nan 0.000 0.507 352 N N 0.385 119.082 118.700 -0.006 0.000 2.234 352 N HA 0.090 4.825 4.740 -0.009 0.000 0.227 352 N C -0.982 174.495 175.510 -0.055 0.000 1.151 352 N CA 0.112 53.142 53.050 -0.034 0.000 0.865 352 N CB 1.464 39.928 38.487 -0.038 0.000 1.066 352 N HN -0.121 nan 8.380 nan 0.000 0.515 353 V N 2.079 121.974 119.914 -0.031 0.000 2.378 353 V HA 0.394 4.509 4.120 -0.009 0.000 0.288 353 V C -0.292 175.772 176.094 -0.049 0.000 1.016 353 V CA -0.702 61.567 62.300 -0.051 0.000 0.840 353 V CB 2.287 34.084 31.823 -0.044 0.000 0.994 353 V HN 0.005 nan 8.190 nan 0.000 0.431 354 L N 5.158 126.348 121.223 -0.055 0.000 2.334 354 L HA 0.627 4.962 4.340 -0.009 0.000 0.272 354 L C -0.601 176.215 176.870 -0.090 0.000 1.020 354 L CA -0.684 54.127 54.840 -0.050 0.000 0.812 354 L CB 1.933 43.980 42.059 -0.021 0.000 1.264 354 L HN 0.411 nan 8.230 nan 0.000 0.439 355 L N 0.686 121.857 121.223 -0.086 0.000 2.322 355 L HA 0.369 4.704 4.340 -0.009 0.000 0.281 355 L C 1.299 178.147 176.870 -0.037 0.000 1.014 355 L CA 0.260 55.036 54.840 -0.106 0.000 0.815 355 L CB 1.636 43.627 42.059 -0.113 0.000 1.247 355 L HN 0.570 nan 8.230 nan 0.000 0.421 356 S N 0.342 116.032 115.700 -0.017 0.000 2.400 356 S HA -0.061 4.404 4.470 -0.009 0.000 0.232 356 S C 0.734 175.343 174.600 0.015 0.000 1.025 356 S CA 1.333 59.538 58.200 0.008 0.000 0.993 356 S CB -0.029 63.186 63.200 0.025 0.000 0.808 356 S HN 0.762 nan 8.310 nan 0.000 0.478 357 S N -1.316 114.397 115.700 0.022 0.000 2.615 357 S HA 0.316 4.781 4.470 -0.009 0.000 0.269 357 S C -0.552 174.072 174.600 0.040 0.000 1.161 357 S CA -0.727 57.492 58.200 0.031 0.000 0.817 357 S CB 0.844 64.066 63.200 0.037 0.000 1.131 357 S HN -0.004 nan 8.310 nan 0.000 0.467 358 Q N 0.337 120.160 119.800 0.039 0.000 2.403 358 Q HA 0.217 4.552 4.340 -0.009 0.000 0.203 358 Q C -0.364 175.668 176.000 0.053 0.000 0.932 358 Q CA 0.369 56.198 55.803 0.043 0.000 0.945 358 Q CB 0.106 28.865 28.738 0.034 0.000 1.045 358 Q HN 0.609 nan 8.270 nan 0.000 0.511 359 E N 0.770 121.005 120.200 0.058 0.000 2.313 359 E HA 0.009 4.354 4.350 -0.009 0.000 0.276 359 E C 0.584 177.240 176.600 0.094 0.000 1.031 359 E CA 0.031 56.467 56.400 0.061 0.000 0.857 359 E CB 0.854 30.585 29.700 0.051 0.000 1.040 359 E HN 0.031 nan 8.360 nan 0.000 0.408 360 E N 1.963 122.213 120.200 0.082 0.000 2.097 360 E HA -0.171 4.174 4.350 -0.009 0.000 0.196 360 E C -0.382 176.300 176.600 0.137 0.000 1.000 360 E CA 1.043 57.504 56.400 0.102 0.000 0.804 360 E CB 0.192 29.912 29.700 0.033 0.000 0.740 360 E HN 0.499 nan 8.360 nan 0.000 0.454 361 D N 0.180 120.639 120.400 0.099 0.000 2.359 361 D HA 0.161 4.796 4.640 -0.009 0.000 0.230 361 D C -0.117 176.281 176.300 0.163 0.000 1.118 361 D CA -0.013 54.057 54.000 0.116 0.000 0.844 361 D CB 0.842 41.675 40.800 0.055 0.000 1.059 361 D HN 0.177 nan 8.370 nan 0.000 0.493 362 C N 0.649 120.106 119.300 0.261 0.000 3.314 362 C HA 0.574 5.029 4.460 -0.009 0.000 0.344 362 C C -1.354 173.765 174.990 0.215 0.000 1.461 362 C CA -0.983 58.150 59.018 0.192 0.000 1.249 362 C CB 0.690 28.512 27.740 0.138 0.000 1.632 362 C HN 0.334 nan 8.230 nan 0.000 0.452 363 L N 2.029 123.332 121.223 0.132 0.000 2.399 363 L HA 0.703 5.038 4.340 -0.009 0.000 0.266 363 L C 0.195 177.096 176.870 0.052 0.000 1.114 363 L CA 0.015 54.941 54.840 0.143 0.000 0.804 363 L CB 1.186 43.306 42.059 0.102 0.000 1.146 363 L HN 0.895 nan 8.230 nan 0.000 0.451 364 I N -0.358 120.242 120.570 0.049 0.000 2.509 364 I HA 0.573 4.737 4.170 -0.009 0.000 0.293 364 I C -0.609 175.510 176.117 0.004 0.000 1.020 364 I CA -0.571 60.697 61.300 -0.054 0.000 1.088 364 I CB 1.642 39.544 38.000 -0.163 0.000 1.267 364 I HN 0.413 nan 8.210 nan 0.000 0.430 365 K N 6.601 126.997 120.400 -0.007 0.000 2.270 365 K HA 0.645 4.960 4.320 -0.009 0.000 0.255 365 K C -0.643 175.963 176.600 0.011 0.000 0.936 365 K CA -0.772 55.532 56.287 0.029 0.000 0.809 365 K CB 2.518 35.047 32.500 0.049 0.000 1.131 365 K HN 0.847 nan 8.250 nan 0.000 0.427 366 I N -0.423 120.160 120.570 0.022 0.000 2.581 366 I HA 0.355 4.519 4.170 -0.009 0.000 0.288 366 I C 0.133 176.266 176.117 0.027 0.000 1.047 366 I CA 0.057 61.343 61.300 -0.023 0.000 1.374 366 I CB 1.216 39.160 38.000 -0.093 0.000 1.423 366 I HN 0.646 nan 8.210 nan 0.000 0.549 367 T N 0.460 114.976 114.554 -0.064 0.000 2.773 367 T HA 0.473 4.818 4.350 -0.009 0.000 0.278 367 T C -0.339 174.198 174.700 -0.271 0.000 1.011 367 T CA -0.353 61.705 62.100 -0.070 0.000 1.014 367 T CB 1.177 70.045 68.868 -0.000 0.000 1.293 367 T HN 1.018 nan 8.240 nan 0.000 0.554 368 D N -0.504 119.763 120.400 -0.221 0.000 3.830 368 D HA -0.161 4.474 4.640 -0.009 0.000 0.247 368 D C -0.829 175.155 176.300 -0.527 0.000 1.073 368 D CA 0.133 54.001 54.000 -0.219 0.000 1.116 368 D CB -1.659 39.084 40.800 -0.095 0.000 0.909 368 D HN 0.566 nan 8.370 nan 0.000 0.418 369 F N 0.834 120.692 119.950 -0.153 0.000 2.639 369 F HA 0.390 4.912 4.527 -0.009 0.000 0.300 369 F C 2.305 177.957 175.800 -0.246 0.000 1.109 369 F CA 0.033 57.881 58.000 -0.253 0.000 1.335 369 F CB 0.548 39.455 39.000 -0.155 0.000 1.014 369 F HN 0.390 nan 8.300 nan 0.000 0.537 370 G N -0.437 108.239 108.800 -0.207 0.000 2.469 370 G HA2 -0.269 3.686 3.960 -0.009 0.000 0.220 370 G HA3 -0.269 3.686 3.960 -0.009 0.000 0.220 370 G C 0.882 175.522 174.900 -0.435 0.000 1.136 370 G CA 0.932 45.815 45.100 -0.363 0.000 0.759 370 G HN 0.490 nan 8.290 nan 0.000 0.562 371 H N -0.558 118.466 119.070 -0.076 0.000 2.486 371 H HA 0.421 4.972 4.556 -0.008 0.000 0.284 371 H C 0.390 175.689 175.328 -0.048 0.000 1.103 371 H CA -0.484 55.532 56.048 -0.054 0.000 1.089 371 H CB 0.697 30.432 29.762 -0.045 0.000 1.603 371 H HN 0.160 nan 8.280 nan 0.000 0.557 372 S N 0.743 116.458 115.700 0.026 0.000 2.617 372 S HA 0.316 4.781 4.470 -0.009 0.000 0.269 372 S C 0.172 174.803 174.600 0.051 0.000 1.292 372 S CA -0.591 57.639 58.200 0.050 0.000 1.010 372 S CB 1.510 64.781 63.200 0.118 0.000 0.944 372 S HN 0.259 nan 8.310 nan 0.000 0.536 373 K N 1.344 121.779 120.400 0.057 0.000 2.376 373 K HA 0.492 4.807 4.320 -0.009 0.000 0.257 373 K C -1.220 175.396 176.600 0.026 0.000 0.939 373 K CA -0.219 56.089 56.287 0.034 0.000 0.809 373 K CB 0.839 33.359 32.500 0.034 0.000 1.121 373 K HN 0.491 nan 8.250 nan 0.000 0.425 374 I N 5.997 126.568 120.570 0.002 0.000 2.291 374 I HA 0.110 4.275 4.170 -0.009 0.000 0.292 374 I C -0.172 175.935 176.117 -0.015 0.000 1.064 374 I CA -0.779 60.513 61.300 -0.013 0.000 1.269 374 I CB 0.318 38.300 38.000 -0.031 0.000 1.418 374 I HN 0.313 nan 8.210 nan 0.000 0.485 379 S N 1.725 117.415 115.700 -0.016 0.000 2.478 379 S HA 0.212 4.677 4.470 -0.009 0.000 0.222 379 S C 1.880 176.474 174.600 -0.010 0.000 1.008 379 S CA 0.618 58.811 58.200 -0.012 0.000 0.928 379 S CB -0.599 62.594 63.200 -0.012 0.000 0.781 379 S HN 0.548 nan 8.310 nan 0.000 0.518 380 L N 0.657 121.873 121.223 -0.013 0.000 2.127 380 L HA -0.031 4.304 4.340 -0.009 0.000 0.211 380 L C 2.863 179.729 176.870 -0.007 0.000 1.089 380 L CA 1.515 56.349 54.840 -0.011 0.000 0.757 380 L CB -0.692 41.357 42.059 -0.016 0.000 0.899 380 L HN 0.345 nan 8.230 nan 0.000 0.434 381 M N -0.928 118.666 119.600 -0.009 0.000 2.156 381 M HA -0.128 4.347 4.480 -0.009 0.000 0.264 381 M C 2.491 178.790 176.300 -0.003 0.000 1.067 381 M CA 1.407 56.702 55.300 -0.007 0.000 1.131 381 M CB -0.069 32.525 32.600 -0.009 0.000 1.368 381 M HN 0.131 nan 8.290 nan 0.000 0.416 382 R N 0.015 120.514 120.500 -0.002 0.000 2.075 382 R HA -0.096 4.238 4.340 -0.009 0.000 0.232 382 R C 2.345 178.648 176.300 0.007 0.000 1.126 382 R CA 2.014 58.114 56.100 0.001 0.000 0.963 382 R CB -1.435 28.864 30.300 -0.001 0.000 0.858 382 R HN 0.580 nan 8.270 nan 0.000 0.435 383 T N -0.272 114.286 114.554 0.006 0.000 2.708 383 T HA -0.101 4.243 4.350 -0.009 0.000 0.266 383 T C 2.143 176.851 174.700 0.014 0.000 1.037 383 T CA 1.294 63.401 62.100 0.012 0.000 1.146 383 T CB -0.224 68.650 68.868 0.010 0.000 0.865 383 T HN 0.159 nan 8.240 nan 0.000 0.435 384 L N 0.886 122.114 121.223 0.008 0.000 2.023 384 L HA 0.106 4.441 4.340 -0.009 0.000 0.205 384 L C 1.958 178.833 176.870 0.009 0.000 1.073 384 L CA 0.753 55.597 54.840 0.007 0.000 0.745 384 L CB -0.412 41.648 42.059 0.002 0.000 0.900 384 L HN 0.497 nan 8.230 nan 0.000 0.435 389 T N -1.126 113.406 114.554 -0.037 0.000 3.139 389 T HA -0.027 4.318 4.350 -0.009 0.000 0.267 389 T C 0.553 175.049 174.700 -0.340 0.000 1.164 389 T CA 1.159 63.144 62.100 -0.192 0.000 1.075 389 T CB -0.431 68.269 68.868 -0.279 0.000 0.904 389 T HN 0.300 nan 8.240 nan 0.000 0.540 390 Y N -0.584 119.714 120.300 -0.003 0.000 2.499 390 Y HA 0.467 5.012 4.550 -0.009 0.000 0.253 390 Y C 0.643 176.541 175.900 -0.003 0.000 1.105 390 Y CA -0.707 57.391 58.100 -0.003 0.000 1.240 390 Y CB 0.633 39.091 38.460 -0.003 0.000 1.289 390 Y HN 0.094 nan 8.280 nan 0.000 0.534 391 L N 1.571 122.862 121.223 0.115 0.000 2.410 391 L HA 0.316 4.651 4.340 -0.009 0.000 0.273 391 L C 0.662 177.557 176.870 0.041 0.000 1.144 391 L CA -0.566 54.318 54.840 0.073 0.000 0.863 391 L CB 0.543 42.633 42.059 0.051 0.000 1.140 391 L HN 0.127 nan 8.230 nan 0.000 0.463 392 A N 7.651 130.494 122.820 0.039 0.000 2.520 392 A HA 0.232 4.547 4.320 -0.009 0.000 0.235 392 A C -2.019 175.574 177.584 0.014 0.000 1.065 392 A CA -0.806 51.245 52.037 0.024 0.000 0.764 392 A CB -0.327 18.686 19.000 0.022 0.000 1.002 392 A HN 0.531 nan 8.150 nan 0.000 0.502 393 P HA 0.148 nan 4.420 nan 0.000 0.247 393 P C -0.129 177.173 177.300 0.004 0.000 1.756 393 P CA 0.353 63.455 63.100 0.004 0.000 1.117 393 P CB 0.159 31.859 31.700 -0.000 0.000 1.869 394 E N 0.531 120.735 120.200 0.006 0.000 1.249 394 E HA -0.067 4.278 4.350 -0.009 0.000 0.209 394 E C 0.304 176.908 176.600 0.006 0.000 1.023 394 E CA 0.012 56.414 56.400 0.004 0.000 0.992 394 E CB -1.058 28.642 29.700 0.002 0.000 4.746 394 E HN -0.014 nan 8.360 nan 0.000 0.661 395 V N 1.956 121.875 119.914 0.009 0.000 2.295 395 V HA -0.195 3.920 4.120 -0.009 0.000 0.246 395 V C 2.512 178.612 176.094 0.010 0.000 1.049 395 V CA 1.882 64.188 62.300 0.010 0.000 1.024 395 V CB -0.604 31.227 31.823 0.014 0.000 0.648 395 V HN 0.138 nan 8.190 nan 0.000 0.447 396 L N -0.189 121.040 121.223 0.010 0.000 1.908 396 L HA -0.161 4.173 4.340 -0.009 0.000 0.227 396 L C 2.429 179.305 176.870 0.010 0.000 1.087 396 L CA 1.753 56.598 54.840 0.009 0.000 0.797 396 L CB -1.480 40.583 42.059 0.007 0.000 0.893 396 L HN 0.113 nan 8.230 nan 0.000 0.432 397 V N -0.250 119.669 119.914 0.009 0.000 2.295 397 V HA -0.447 3.668 4.120 -0.009 0.000 0.262 397 V C 2.851 178.955 176.094 0.016 0.000 1.098 397 V CA 2.368 64.674 62.300 0.011 0.000 1.095 397 V CB -1.138 30.688 31.823 0.006 0.000 0.704 397 V HN 0.739 nan 8.190 nan 0.000 0.454 398 S N -1.351 114.357 115.700 0.013 0.000 2.383 398 S HA -0.193 4.272 4.470 -0.009 0.000 0.229 398 S C 1.933 176.548 174.600 0.025 0.000 1.030 398 S CA 1.978 60.188 58.200 0.016 0.000 1.002 398 S CB -0.283 62.923 63.200 0.010 0.000 0.829 398 S HN 0.351 nan 8.310 nan 0.000 0.467 399 V N 1.903 121.829 119.914 0.020 0.000 2.287 399 V HA -0.082 4.033 4.120 -0.009 0.000 0.248 399 V C 2.430 178.541 176.094 0.028 0.000 1.053 399 V CA 2.034 64.345 62.300 0.018 0.000 1.027 399 V CB -1.480 30.349 31.823 0.010 0.000 0.646 399 V HN 0.693 nan 8.190 nan 0.000 0.447 400 G N -1.749 107.074 108.800 0.038 0.000 3.024 400 G HA2 -0.129 3.826 3.960 -0.009 0.000 0.202 400 G HA3 -0.129 3.826 3.960 -0.009 0.000 0.202 400 G C 1.114 176.093 174.900 0.133 0.000 1.195 400 G CA 1.114 46.253 45.100 0.065 0.000 0.924 400 G HN 0.492 nan 8.290 nan 0.000 0.500 401 T N -0.361 114.268 114.554 0.125 0.000 2.975 401 T HA 0.480 4.825 4.350 -0.009 0.000 0.257 401 T C 1.434 176.236 174.700 0.170 0.000 1.003 401 T CA 0.332 62.559 62.100 0.212 0.000 0.932 401 T CB 0.192 69.123 68.868 0.106 0.000 1.087 401 T HN 0.403 nan 8.240 nan 0.000 0.512 402 A N 0.380 123.225 122.820 0.041 0.000 2.477 402 A HA 0.531 4.845 4.320 -0.009 0.000 0.246 402 A C 1.517 179.007 177.584 -0.156 0.000 1.078 402 A CA 0.564 52.581 52.037 -0.034 0.000 0.770 402 A CB -0.559 18.418 19.000 -0.039 0.000 1.011 402 A HN 0.838 nan 8.150 nan 0.000 0.494 403 G N 0.440 109.138 108.800 -0.170 0.000 2.159 403 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.227 403 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.227 403 G C 0.226 174.908 174.900 -0.363 0.000 0.986 403 G CA 0.808 45.731 45.100 -0.295 0.000 0.651 403 G HN 0.896 nan 8.290 nan 0.000 0.523 404 Y N -0.194 120.087 120.300 -0.032 0.000 2.563 404 Y HA 0.172 4.719 4.550 -0.006 0.000 0.250 404 Y C 2.093 177.974 175.900 -0.032 0.000 1.126 404 Y CA 0.028 58.114 58.100 -0.024 0.000 1.231 404 Y CB 0.403 38.858 38.460 -0.007 0.000 1.288 404 Y HN 0.176 nan 8.280 nan 0.000 0.537 405 N N 1.447 120.202 118.700 0.092 0.000 2.223 405 N HA -0.180 4.554 4.740 -0.009 0.000 0.185 405 N C 1.880 177.391 175.510 0.001 0.000 1.016 405 N CA 1.420 54.494 53.050 0.040 0.000 0.863 405 N CB -0.375 38.120 38.487 0.013 0.000 0.983 405 N HN 0.523 nan 8.380 nan 0.000 0.429 406 R N 1.056 121.500 120.500 -0.094 0.000 2.159 406 R HA 0.051 4.386 4.340 -0.009 0.000 0.237 406 R C 1.743 178.002 176.300 -0.068 0.000 1.131 406 R CA 1.324 57.255 56.100 -0.281 0.000 0.982 406 R CB -0.517 29.335 30.300 -0.747 0.000 0.868 406 R HN 0.085 nan 8.270 nan 0.000 0.453 407 A N 1.859 124.710 122.820 0.051 0.000 2.186 407 A HA -0.064 4.251 4.320 -0.009 0.000 0.219 407 A C 2.322 180.017 177.584 0.185 0.000 1.159 407 A CA 1.352 53.478 52.037 0.149 0.000 0.680 407 A CB -0.467 18.636 19.000 0.172 0.000 0.787 407 A HN 0.375 nan 8.150 nan 0.000 0.467 408 V N -2.660 117.339 119.914 0.142 0.000 2.667 408 V HA -0.142 3.973 4.120 -0.009 0.000 0.252 408 V C 1.660 177.908 176.094 0.256 0.000 1.065 408 V CA 2.010 64.407 62.300 0.163 0.000 1.083 408 V CB -0.695 31.178 31.823 0.084 0.000 0.692 408 V HN 0.344 nan 8.190 nan 0.000 0.468 409 D N 0.476 121.034 120.400 0.264 0.000 2.117 409 D HA -0.112 4.523 4.640 -0.009 0.000 0.197 409 D C 2.176 178.647 176.300 0.284 0.000 0.987 409 D CA 1.913 56.088 54.000 0.293 0.000 0.829 409 D CB -0.409 40.632 40.800 0.402 0.000 0.961 409 D HN 0.586 nan 8.370 nan 0.000 0.460 410 C N 0.653 120.140 119.300 0.312 0.000 2.440 410 C HA -0.084 4.370 4.460 -0.009 0.000 0.278 410 C C 2.497 177.672 174.990 0.308 0.000 1.295 410 C CA -0.359 58.835 59.018 0.293 0.000 1.738 410 C CB -1.035 26.883 27.740 0.297 0.000 1.987 410 C HN 0.512 nan 8.230 nan 0.000 0.492 411 W N 1.849 123.243 121.300 0.156 0.000 2.317 411 W HA -0.198 4.454 4.660 -0.013 0.000 0.318 411 W C 2.291 178.900 176.519 0.151 0.000 1.227 411 W CA 2.031 59.461 57.345 0.141 0.000 1.269 411 W CB -0.840 28.687 29.460 0.111 0.000 1.155 411 W HN 0.279 nan 8.180 nan 0.000 0.484 412 S N 1.243 117.190 115.700 0.411 0.000 2.383 412 S HA -0.186 4.279 4.470 -0.009 0.000 0.229 412 S C 1.963 176.660 174.600 0.161 0.000 1.030 412 S CA 1.619 59.990 58.200 0.285 0.000 1.002 412 S CB -0.561 62.792 63.200 0.255 0.000 0.829 412 S HN 0.269 nan 8.310 nan 0.000 0.467 413 L N 0.501 121.835 121.223 0.185 0.000 2.093 413 L HA -0.043 4.292 4.340 -0.009 0.000 0.208 413 L C 2.671 179.703 176.870 0.269 0.000 1.085 413 L CA 1.125 56.124 54.840 0.265 0.000 0.755 413 L CB -0.884 41.335 42.059 0.266 0.000 0.904 413 L HN 0.407 nan 8.230 nan 0.000 0.435 414 G N -0.702 108.152 108.800 0.090 0.000 2.421 414 G HA2 -0.145 3.810 3.960 -0.009 0.000 0.217 414 G HA3 -0.145 3.810 3.960 -0.009 0.000 0.217 414 G C 1.588 176.391 174.900 -0.162 0.000 1.143 414 G CA 0.592 45.639 45.100 -0.089 0.000 0.784 414 G HN 0.167 nan 8.290 nan 0.000 0.541 415 V N 1.106 120.909 119.914 -0.186 0.000 2.358 415 V HA -0.121 3.994 4.120 -0.009 0.000 0.246 415 V C 2.766 178.862 176.094 0.002 0.000 1.047 415 V CA 1.359 63.578 62.300 -0.135 0.000 1.035 415 V CB -0.331 31.464 31.823 -0.045 0.000 0.658 415 V HN 0.384 nan 8.190 nan 0.000 0.452 416 I N -0.464 120.145 120.570 0.065 0.000 2.208 416 I HA -0.263 3.902 4.170 -0.009 0.000 0.245 416 I C 2.382 178.534 176.117 0.058 0.000 1.097 416 I CA 1.490 62.852 61.300 0.104 0.000 1.363 416 I CB -0.364 37.739 38.000 0.172 0.000 1.051 416 I HN 0.314 nan 8.210 nan 0.000 0.413 417 L N 0.390 121.599 121.223 -0.023 0.000 2.056 417 L HA -0.209 4.126 4.340 -0.009 0.000 0.207 417 L C 2.308 179.077 176.870 -0.169 0.000 1.078 417 L CA 1.659 56.353 54.840 -0.244 0.000 0.749 417 L CB -0.793 40.836 42.059 -0.717 0.000 0.901 417 L HN 0.187 nan 8.230 nan 0.000 0.433 418 F N -0.036 119.761 119.950 -0.254 0.000 2.091 418 F HA -0.287 4.234 4.527 -0.011 0.000 0.299 418 F C 2.171 177.796 175.800 -0.291 0.000 1.103 418 F CA 2.133 60.009 58.000 -0.206 0.000 1.228 418 F CB -0.163 38.673 39.000 -0.274 0.000 0.984 418 F HN 0.085 nan 8.300 nan 0.000 0.477 419 I N -0.357 120.289 120.570 0.127 0.000 2.099 419 I HA -0.404 3.761 4.170 -0.009 0.000 0.239 419 I C 2.602 178.634 176.117 -0.140 0.000 1.066 419 I CA 1.530 62.835 61.300 0.008 0.000 1.324 419 I CB -0.974 37.050 38.000 0.039 0.000 1.037 419 I HN 0.285 nan 8.210 nan 0.000 0.401 420 C N 0.730 119.974 119.300 -0.093 0.000 2.391 420 C HA -0.206 4.248 4.460 -0.009 0.000 0.276 420 C C 2.738 177.591 174.990 -0.229 0.000 1.217 420 C CA 0.895 59.855 59.018 -0.098 0.000 1.766 420 C CB -1.221 26.516 27.740 -0.005 0.000 2.046 420 C HN 0.471 nan 8.230 nan 0.000 0.475 421 L N 0.923 121.920 121.223 -0.377 0.000 2.240 421 L HA -0.053 4.282 4.340 -0.009 0.000 0.211 421 L C 2.494 178.897 176.870 -0.777 0.000 1.106 421 L CA 1.787 56.299 54.840 -0.548 0.000 0.793 421 L CB -0.287 41.378 42.059 -0.658 0.000 0.927 421 L HN 0.540 nan 8.230 nan 0.000 0.446 422 S N -2.444 112.736 115.700 -0.867 0.000 2.575 422 S HA 0.247 4.711 4.470 -0.009 0.000 0.230 422 S C 1.546 175.876 174.600 -0.450 0.000 1.062 422 S CA 0.424 58.038 58.200 -0.976 0.000 0.913 422 S CB 1.045 63.322 63.200 -1.539 0.000 0.837 422 S HN 0.364 nan 8.310 nan 0.000 0.487 423 G N 1.072 109.679 108.800 -0.322 0.000 2.179 423 G HA2 -0.251 3.703 3.960 -0.009 0.000 0.260 423 G HA3 -0.251 3.703 3.960 -0.009 0.000 0.260 423 G C -0.074 174.824 174.900 -0.003 0.000 0.977 423 G CA 0.625 45.642 45.100 -0.140 0.000 0.641 423 G HN 1.129 nan 8.290 nan 0.000 0.533 424 Y N -1.181 119.094 120.300 -0.043 0.000 2.602 424 Y HA 0.848 5.392 4.550 -0.010 0.000 0.342 424 Y C -2.946 173.068 175.900 0.190 0.000 1.029 424 Y CA -3.301 54.828 58.100 0.048 0.000 1.080 424 Y CB 1.074 39.549 38.460 0.026 0.000 1.284 424 Y HN 0.040 nan 8.280 nan 0.000 0.485 425 P HA 0.261 nan 4.420 nan 0.000 0.285 425 P C -2.279 174.882 177.300 -0.232 0.000 1.259 425 P CA -1.958 61.133 63.100 -0.015 0.000 0.794 425 P CB 1.478 33.216 31.700 0.062 0.000 0.940 426 P HA -0.082 nan 4.420 nan 0.000 0.216 426 P C -0.225 176.569 177.300 -0.842 0.000 1.153 426 P CA 1.397 63.632 63.100 -1.442 0.000 0.844 426 P CB 0.102 30.396 31.700 -2.344 0.000 0.787 427 F N -0.516 119.384 119.950 -0.083 0.000 2.480 427 F HA 0.629 5.149 4.527 -0.011 0.000 0.329 427 F C 0.660 176.504 175.800 0.074 0.000 1.091 427 F CA -0.840 57.187 58.000 0.045 0.000 0.972 427 F CB 1.957 41.008 39.000 0.085 0.000 1.150 427 F HN -0.186 nan 8.300 nan 0.000 0.467 428 S N 0.767 116.626 115.700 0.266 0.000 2.580 428 S HA 0.196 4.661 4.470 -0.009 0.000 0.281 428 S C -0.384 174.328 174.600 0.186 0.000 1.129 428 S CA -0.744 57.578 58.200 0.204 0.000 0.862 428 S CB 1.372 64.684 63.200 0.188 0.000 1.090 428 S HN 0.715 nan 8.310 nan 0.000 0.451 429 E N 1.668 121.963 120.200 0.158 0.000 2.502 429 E HA -0.004 4.341 4.350 -0.009 0.000 0.194 429 E C 0.704 177.373 176.600 0.115 0.000 1.062 429 E CA -0.032 56.438 56.400 0.117 0.000 0.867 429 E CB -0.097 29.653 29.700 0.083 0.000 0.888 429 E HN 0.620 nan 8.360 nan 0.000 0.510 435 S N 6.704 122.422 115.700 0.031 0.000 2.565 435 S HA 0.574 5.039 4.470 -0.009 0.000 0.290 435 S C 1.108 175.727 174.600 0.032 0.000 1.150 435 S CA -0.320 57.898 58.200 0.029 0.000 1.058 435 S CB 1.759 64.966 63.200 0.012 0.000 1.032 435 S HN 1.146 nan 8.310 nan 0.000 0.510 436 L N 1.309 122.558 121.223 0.043 0.000 2.026 436 L HA -0.303 4.032 4.340 -0.009 0.000 0.231 436 L C 2.726 179.580 176.870 -0.025 0.000 1.095 436 L CA 2.730 57.593 54.840 0.038 0.000 0.810 436 L CB -0.693 41.392 42.059 0.043 0.000 0.909 436 L HN 1.038 nan 8.230 nan 0.000 0.444 437 K N -0.283 120.094 120.400 -0.037 0.000 2.001 437 K HA -0.261 4.054 4.320 -0.009 0.000 0.214 437 K C 1.683 178.229 176.600 -0.090 0.000 1.050 437 K CA 2.337 58.579 56.287 -0.075 0.000 0.934 437 K CB -0.211 32.254 32.500 -0.059 0.000 0.718 437 K HN 0.301 nan 8.250 nan 0.000 0.443 438 D N 0.353 120.722 120.400 -0.052 0.000 2.092 438 D HA -0.173 4.462 4.640 -0.009 0.000 0.193 438 D C 2.076 178.347 176.300 -0.048 0.000 0.994 438 D CA 1.315 55.288 54.000 -0.045 0.000 0.828 438 D CB -0.296 40.491 40.800 -0.021 0.000 0.963 438 D HN 0.355 nan 8.370 nan 0.000 0.450 439 Q N -0.118 119.673 119.800 -0.014 0.000 2.065 439 Q HA -0.226 4.109 4.340 -0.009 0.000 0.213 439 Q C 2.450 178.367 176.000 -0.138 0.000 1.012 439 Q CA 1.457 57.279 55.803 0.031 0.000 0.876 439 Q CB -0.302 28.525 28.738 0.149 0.000 0.954 439 Q HN 0.415 nan 8.270 nan 0.000 0.413 440 I N 0.290 120.643 120.570 -0.361 0.000 2.193 440 I HA -0.227 3.937 4.170 -0.009 0.000 0.240 440 I C 2.800 178.721 176.117 -0.326 0.000 1.084 440 I CA 1.493 62.429 61.300 -0.606 0.000 1.365 440 I CB -0.899 36.751 38.000 -0.584 0.000 1.064 440 I HN 0.397 nan 8.210 nan 0.000 0.410 441 T N -0.413 113.993 114.554 -0.246 0.000 2.635 441 T HA -0.258 4.087 4.350 -0.009 0.000 0.267 441 T C 2.047 176.690 174.700 -0.096 0.000 1.040 441 T CA 2.060 64.054 62.100 -0.176 0.000 1.156 441 T CB -1.080 67.707 68.868 -0.135 0.000 0.863 441 T HN 0.470 nan 8.240 nan 0.000 0.430 442 S N 1.375 117.039 115.700 -0.060 0.000 2.400 442 S HA 0.175 4.640 4.470 -0.009 0.000 0.232 442 S C 2.210 176.831 174.600 0.035 0.000 1.025 442 S CA 1.186 59.377 58.200 -0.015 0.000 0.993 442 S CB -1.356 61.840 63.200 -0.007 0.000 0.808 442 S HN 1.742 nan 8.310 nan 0.000 0.478 443 G N 0.982 109.833 108.800 0.085 0.000 2.159 443 G HA2 -0.226 3.728 3.960 -0.009 0.000 0.256 443 G HA3 -0.226 3.728 3.960 -0.009 0.000 0.256 443 G C 0.001 175.067 174.900 0.276 0.000 0.977 443 G CA 0.205 45.469 45.100 0.273 0.000 0.652 443 G HN 0.513 nan 8.290 nan 0.000 0.531 444 K N 1.355 121.850 120.400 0.157 0.000 2.111 444 K HA 0.285 4.600 4.320 -0.009 0.000 0.249 444 K C 0.703 177.354 176.600 0.086 0.000 1.157 444 K CA -0.385 55.886 56.287 -0.027 0.000 1.048 444 K CB -0.271 32.202 32.500 -0.045 0.000 1.498 444 K HN 0.636 nan 8.250 nan 0.000 0.344 445 Y N -0.454 119.987 120.300 0.235 0.000 2.550 445 Y HA 0.037 4.583 4.550 -0.008 0.000 0.343 445 Y C 0.673 176.597 175.900 0.040 0.000 1.245 445 Y CA -1.106 56.914 58.100 -0.134 0.000 1.462 445 Y CB 0.147 38.289 38.460 -0.530 0.000 1.340 445 Y HN 0.295 nan 8.280 nan 0.000 0.604 446 N N 2.461 121.278 118.700 0.195 0.000 2.406 446 N HA 0.002 4.737 4.740 -0.009 0.000 0.265 446 N C -1.865 174.029 175.510 0.639 0.000 1.203 446 N CA -0.190 53.053 53.050 0.321 0.000 0.945 446 N CB -0.509 38.133 38.487 0.257 0.000 1.165 446 N HN 0.653 nan 8.380 nan 0.000 0.485 447 F N 5.484 125.649 119.950 0.358 0.000 2.361 447 F HA 0.484 5.010 4.527 -0.001 0.000 0.364 447 F C -0.332 175.643 175.800 0.293 0.000 1.117 447 F CA -1.057 57.180 58.000 0.394 0.000 1.071 447 F CB 0.486 39.606 39.000 0.200 0.000 1.188 447 F HN 0.323 nan 8.300 nan 0.000 0.464 448 I N 9.938 130.462 120.570 -0.076 0.000 2.307 448 I HA 0.236 4.401 4.170 -0.009 0.000 0.287 448 I C -1.667 174.275 176.117 -0.292 0.000 1.054 448 I CA -1.829 59.366 61.300 -0.175 0.000 1.218 448 I CB 1.098 38.955 38.000 -0.238 0.000 1.398 448 I HN 0.481 nan 8.210 nan 0.000 0.475 449 P HA -0.235 nan 4.420 nan 0.000 0.215 449 P C 1.227 178.495 177.300 -0.053 0.000 1.163 449 P CA 1.523 64.548 63.100 -0.125 0.000 0.894 449 P CB 0.170 31.895 31.700 0.042 0.000 0.791 450 E N -0.784 119.383 120.200 -0.055 0.000 2.130 450 E HA -0.148 4.197 4.350 -0.009 0.000 0.196 450 E C 1.963 178.517 176.600 -0.076 0.000 0.998 450 E CA 1.256 57.624 56.400 -0.053 0.000 0.806 450 E CB -0.650 29.014 29.700 -0.060 0.000 0.738 450 E HN 0.148 nan 8.360 nan 0.000 0.459 451 V N -0.289 119.563 119.914 -0.103 0.000 2.331 451 V HA -0.156 3.959 4.120 -0.009 0.000 0.242 451 V C 1.613 177.554 176.094 -0.256 0.000 1.034 451 V CA 1.284 63.482 62.300 -0.171 0.000 1.027 451 V CB -0.509 31.226 31.823 -0.148 0.000 0.667 451 V HN 0.341 nan 8.190 nan 0.000 0.457 452 W N 0.227 121.373 121.300 -0.256 0.000 2.747 452 W HA 0.054 4.713 4.660 -0.002 0.000 0.244 452 W C 2.169 178.599 176.519 -0.148 0.000 1.270 452 W CA 0.818 58.007 57.345 -0.260 0.000 1.333 452 W CB -0.315 28.909 29.460 -0.392 0.000 1.139 452 W HN 0.213 nan 8.180 nan 0.000 0.662 453 A N -0.013 122.828 122.820 0.036 0.000 2.169 453 A HA -0.051 4.264 4.320 -0.009 0.000 0.212 453 A C 1.466 179.049 177.584 -0.003 0.000 1.153 453 A CA 0.661 52.720 52.037 0.038 0.000 0.756 453 A CB -0.312 18.701 19.000 0.022 0.000 0.813 453 A HN 0.410 nan 8.150 nan 0.000 0.471 454 E N -0.225 119.941 120.200 -0.056 0.000 2.444 454 E HA 0.239 4.584 4.350 -0.009 0.000 0.191 454 E C -0.766 175.789 176.600 -0.075 0.000 1.041 454 E CA -0.143 56.217 56.400 -0.068 0.000 0.883 454 E CB 0.368 30.006 29.700 -0.103 0.000 1.024 454 E HN 0.278 nan 8.360 nan 0.000 0.470 455 V N 1.785 121.671 119.914 -0.046 0.000 2.604 455 V HA 0.149 4.264 4.120 -0.009 0.000 0.305 455 V C 0.389 176.504 176.094 0.035 0.000 1.043 455 V CA -0.996 61.282 62.300 -0.037 0.000 0.888 455 V CB 1.983 33.751 31.823 -0.092 0.000 0.995 455 V HN 0.268 nan 8.190 nan 0.000 0.429 456 S N 2.121 117.836 115.700 0.025 0.000 2.589 456 S HA 0.088 4.553 4.470 -0.009 0.000 0.265 456 S C 1.111 175.718 174.600 0.012 0.000 1.342 456 S CA 0.501 58.724 58.200 0.040 0.000 1.005 456 S CB 0.950 64.206 63.200 0.092 0.000 0.909 456 S HN 0.926 nan 8.310 nan 0.000 0.555 457 E N 1.616 121.830 120.200 0.023 0.000 2.077 457 E HA -0.182 4.163 4.350 -0.009 0.000 0.193 457 E C 1.723 178.305 176.600 -0.029 0.000 0.989 457 E CA 1.642 58.041 56.400 -0.001 0.000 0.800 457 E CB -0.276 29.433 29.700 0.014 0.000 0.746 457 E HN 0.718 nan 8.360 nan 0.000 0.452 458 K N 0.168 120.582 120.400 0.022 0.000 2.032 458 K HA -0.133 4.182 4.320 -0.009 0.000 0.209 458 K C 2.281 178.765 176.600 -0.193 0.000 1.048 458 K CA 1.235 57.575 56.287 0.088 0.000 0.927 458 K CB -0.324 32.347 32.500 0.285 0.000 0.712 458 K HN 0.261 nan 8.250 nan 0.000 0.441 459 A N 1.645 124.108 122.820 -0.595 0.000 1.877 459 A HA -0.172 4.143 4.320 -0.009 0.000 0.216 459 A C 2.133 179.300 177.584 -0.696 0.000 1.186 459 A CA 1.327 52.599 52.037 -1.275 0.000 0.620 459 A CB -0.551 17.721 19.000 -1.214 0.000 0.822 459 A HN 0.266 nan 8.150 nan 0.000 0.443 460 L N 0.388 121.396 121.223 -0.358 0.000 2.056 460 L HA -0.127 4.208 4.340 -0.009 0.000 0.207 460 L C 1.865 178.512 176.870 -0.372 0.000 1.078 460 L CA 2.823 57.454 54.840 -0.348 0.000 0.749 460 L CB -0.886 41.004 42.059 -0.281 0.000 0.901 460 L HN 0.496 nan 8.230 nan 0.000 0.433 461 D N -0.882 119.369 120.400 -0.249 0.000 2.116 461 D HA -0.279 4.356 4.640 -0.009 0.000 0.193 461 D C 2.152 178.297 176.300 -0.259 0.000 0.998 461 D CA 1.732 55.635 54.000 -0.162 0.000 0.836 461 D CB -0.167 40.653 40.800 0.034 0.000 0.951 461 D HN 0.327 nan 8.370 nan 0.000 0.449 462 L N -0.012 120.936 121.223 -0.459 0.000 2.012 462 L HA -0.134 4.201 4.340 -0.009 0.000 0.210 462 L C 2.327 178.937 176.870 -0.433 0.000 1.073 462 L CA 1.430 55.903 54.840 -0.613 0.000 0.748 462 L CB -0.745 40.888 42.059 -0.712 0.000 0.891 462 L HN 0.069 nan 8.230 nan 0.000 0.431 463 V N -0.093 119.549 119.914 -0.453 0.000 2.282 463 V HA -0.372 3.743 4.120 -0.009 0.000 0.249 463 V C 2.624 178.490 176.094 -0.381 0.000 1.057 463 V CA 2.303 64.365 62.300 -0.397 0.000 1.032 463 V CB -0.819 30.758 31.823 -0.411 0.000 0.645 463 V HN 0.482 nan 8.190 nan 0.000 0.447 464 K N -0.196 119.971 120.400 -0.388 0.000 2.097 464 K HA -0.208 4.106 4.320 -0.009 0.000 0.206 464 K C 2.240 178.698 176.600 -0.237 0.000 1.049 464 K CA 1.418 57.529 56.287 -0.294 0.000 0.933 464 K CB -0.197 32.159 32.500 -0.241 0.000 0.717 464 K HN 0.265 nan 8.250 nan 0.000 0.442 465 K N 0.703 120.904 120.400 -0.331 0.000 2.288 465 K HA -0.014 4.301 4.320 -0.009 0.000 0.201 465 K C 1.661 178.096 176.600 -0.275 0.000 1.048 465 K CA 0.674 56.695 56.287 -0.444 0.000 0.956 465 K CB 0.191 32.112 32.500 -0.964 0.000 0.746 465 K HN 0.042 nan 8.250 nan 0.000 0.461 466 L N -0.337 120.778 121.223 -0.179 0.000 2.298 466 L HA 0.096 4.431 4.340 -0.009 0.000 0.209 466 L C 0.765 177.579 176.870 -0.093 0.000 1.084 466 L CA 0.210 55.033 54.840 -0.029 0.000 0.816 466 L CB 0.022 42.098 42.059 0.029 0.000 0.967 466 L HN 0.011 nan 8.230 nan 0.000 0.460 467 L N 1.373 122.454 121.223 -0.238 0.000 2.974 467 L HA 0.077 4.412 4.340 -0.009 0.000 0.250 467 L C -0.432 176.508 176.870 0.117 0.000 1.376 467 L CA -0.190 54.464 54.840 -0.310 0.000 1.170 467 L CB -0.627 41.225 42.059 -0.345 0.000 1.577 467 L HN -0.018 nan 8.230 nan 0.000 0.429 468 V N 0.328 120.384 119.914 0.236 0.000 2.394 468 V HA 0.037 4.152 4.120 -0.009 0.000 0.282 468 V C 1.127 177.434 176.094 0.354 0.000 1.031 468 V CA -0.146 62.307 62.300 0.254 0.000 0.881 468 V CB 2.118 34.024 31.823 0.137 0.000 0.982 468 V HN 0.295 nan 8.190 nan 0.000 0.451 469 V N 2.199 122.270 119.914 0.261 0.000 2.548 469 V HA -0.009 4.106 4.120 -0.009 0.000 0.249 469 V C 0.985 177.098 176.094 0.032 0.000 1.055 469 V CA 1.376 63.755 62.300 0.131 0.000 1.065 469 V CB -0.198 31.650 31.823 0.042 0.000 0.681 469 V HN 0.880 nan 8.190 nan 0.000 0.462 470 D N 1.184 121.607 120.400 0.039 0.000 2.346 470 D HA 0.206 4.841 4.640 -0.009 0.000 0.260 470 D C -1.524 174.762 176.300 -0.024 0.000 1.252 470 D CA -2.227 51.762 54.000 -0.018 0.000 0.895 470 D CB 1.526 42.317 40.800 -0.015 0.000 1.097 470 D HN 0.252 nan 8.370 nan 0.000 0.489 471 P HA -0.098 nan 4.420 nan 0.000 0.220 471 P C 0.810 178.014 177.300 -0.159 0.000 1.148 471 P CA 1.100 64.148 63.100 -0.086 0.000 0.803 471 P CB 0.256 31.870 31.700 -0.144 0.000 0.782 472 K N -0.465 119.748 120.400 -0.312 0.000 2.103 472 K HA 0.028 4.342 4.320 -0.009 0.000 0.204 472 K C 2.038 178.639 176.600 0.002 0.000 1.052 472 K CA 1.442 57.540 56.287 -0.315 0.000 0.945 472 K CB -0.395 31.892 32.500 -0.355 0.000 0.722 472 K HN 0.072 nan 8.250 nan 0.000 0.443 473 A N 1.391 124.226 122.820 0.025 0.000 2.044 473 A HA 0.000 4.315 4.320 -0.009 0.000 0.213 473 A C 1.092 178.773 177.584 0.161 0.000 1.169 473 A CA -0.128 51.964 52.037 0.093 0.000 0.724 473 A CB -0.150 18.887 19.000 0.061 0.000 0.840 473 A HN 0.160 nan 8.150 nan 0.000 0.463 474 R N -0.399 120.197 120.500 0.160 0.000 2.619 474 R HA 0.025 4.360 4.340 -0.009 0.000 0.268 474 R C -0.934 175.576 176.300 0.350 0.000 0.990 474 R CA -0.092 56.143 56.100 0.225 0.000 1.092 474 R CB -0.116 30.320 30.300 0.227 0.000 0.935 474 R HN 0.159 nan 8.270 nan 0.000 0.415 475 F N 2.843 122.871 119.950 0.130 0.000 2.572 475 F HA 0.016 4.539 4.527 -0.007 0.000 0.370 475 F C 1.005 176.897 175.800 0.152 0.000 1.103 475 F CA 0.185 58.267 58.000 0.137 0.000 1.286 475 F CB 0.551 39.632 39.000 0.136 0.000 1.105 475 F HN 0.646 nan 8.300 nan 0.000 0.583 476 T N -0.924 113.744 114.554 0.189 0.000 2.816 476 T HA 0.209 4.554 4.350 -0.009 0.000 0.282 476 T C 1.425 176.181 174.700 0.094 0.000 0.993 476 T CA 0.018 62.200 62.100 0.138 0.000 0.994 476 T CB 1.038 69.950 68.868 0.074 0.000 1.025 476 T HN 0.687 nan 8.240 nan 0.000 0.529 477 T N -1.616 113.005 114.554 0.111 0.000 2.788 477 T HA -0.130 4.215 4.350 -0.009 0.000 0.268 477 T C 1.637 176.336 174.700 -0.002 0.000 1.044 477 T CA 1.053 63.182 62.100 0.049 0.000 1.139 477 T CB -0.541 68.335 68.868 0.013 0.000 0.867 477 T HN 0.605 nan 8.240 nan 0.000 0.454 478 E N 1.463 121.655 120.200 -0.013 0.000 2.051 478 E HA -0.118 4.226 4.350 -0.009 0.000 0.192 478 E C 2.309 178.844 176.600 -0.108 0.000 0.991 478 E CA 1.428 57.803 56.400 -0.041 0.000 0.799 478 E CB -0.293 29.388 29.700 -0.031 0.000 0.748 478 E HN 0.745 nan 8.360 nan 0.000 0.449 479 E N 0.267 120.312 120.200 -0.257 0.000 2.051 479 E HA -0.155 4.190 4.350 -0.009 0.000 0.192 479 E C 2.002 178.336 176.600 -0.444 0.000 0.991 479 E CA 1.050 57.087 56.400 -0.604 0.000 0.799 479 E CB -0.127 28.724 29.700 -1.415 0.000 0.748 479 E HN 0.210 nan 8.360 nan 0.000 0.449 480 A N 0.933 123.661 122.820 -0.154 0.000 1.972 480 A HA -0.151 4.164 4.320 -0.009 0.000 0.219 480 A C 2.118 179.862 177.584 0.267 0.000 1.169 480 A CA 1.030 53.243 52.037 0.293 0.000 0.635 480 A CB -0.525 18.717 19.000 0.402 0.000 0.810 480 A HN 0.156 nan 8.150 nan 0.000 0.446 481 L N -1.769 119.532 121.223 0.130 0.000 2.376 481 L HA -0.035 4.300 4.340 -0.009 0.000 0.219 481 L C 2.473 179.440 176.870 0.162 0.000 1.133 481 L CA 0.804 55.736 54.840 0.153 0.000 0.816 481 L CB -0.155 41.950 42.059 0.077 0.000 0.933 481 L HN 0.259 nan 8.230 nan 0.000 0.449 482 R N -1.883 118.688 120.500 0.119 0.000 2.300 482 R HA 0.044 4.379 4.340 -0.009 0.000 0.199 482 R C 0.773 177.178 176.300 0.175 0.000 0.920 482 R CA -0.137 56.028 56.100 0.108 0.000 1.046 482 R CB -0.059 30.263 30.300 0.038 0.000 0.984 482 R HN 0.187 nan 8.270 nan 0.000 0.493 483 H N 1.225 120.409 119.070 0.191 0.000 2.897 483 H HA -0.000 4.549 4.556 -0.010 0.000 0.347 483 H C -1.713 173.760 175.328 0.241 0.000 1.068 483 H CA -1.317 54.902 56.048 0.286 0.000 1.426 483 H CB 1.413 31.442 29.762 0.446 0.000 1.410 483 H HN -0.132 nan 8.280 nan 0.000 0.597 484 P HA -0.174 nan 4.420 nan 0.000 0.217 484 P C 1.418 178.902 177.300 0.307 0.000 1.148 484 P CA 1.247 64.395 63.100 0.080 0.000 0.828 484 P CB -0.202 31.480 31.700 -0.030 0.000 0.783 485 W N 0.453 121.993 121.300 0.400 0.000 2.342 485 W HA -0.127 4.530 4.660 -0.006 0.000 0.297 485 W C 1.477 178.099 176.519 0.172 0.000 1.213 485 W CA 1.322 58.822 57.345 0.259 0.000 1.251 485 W CB -0.980 28.620 29.460 0.233 0.000 1.136 485 W HN -0.189 nan 8.180 nan 0.000 0.526 486 L N 1.043 122.415 121.223 0.248 0.000 2.599 486 L HA -0.003 4.332 4.340 -0.009 0.000 0.230 486 L C 1.023 177.866 176.870 -0.046 0.000 1.141 486 L CA 0.583 55.427 54.840 0.006 0.000 0.877 486 L CB -0.698 41.466 42.059 0.175 0.000 1.009 486 L HN -0.204 nan 8.230 nan 0.000 0.447 487 Q N 0.942 120.748 119.800 0.010 0.000 3.027 487 Q HA 0.162 4.497 4.340 -0.009 0.000 0.260 487 Q C -0.573 175.389 176.000 -0.062 0.000 1.379 487 Q CA 0.262 56.057 55.803 -0.013 0.000 1.038 487 Q CB -0.113 28.642 28.738 0.028 0.000 1.578 487 Q HN 0.149 nan 8.270 nan 0.000 0.571 488 D N 1.139 121.458 120.400 -0.134 0.000 2.389 488 D HA 0.014 4.649 4.640 -0.009 0.000 0.256 488 D C 0.586 176.789 176.300 -0.161 0.000 1.239 488 D CA -0.041 53.866 54.000 -0.156 0.000 0.925 488 D CB 0.970 41.625 40.800 -0.241 0.000 1.145 488 D HN 0.450 nan 8.370 nan 0.000 0.542 489 E N 2.222 122.360 120.200 -0.103 0.000 2.418 489 E HA -0.120 4.225 4.350 -0.009 0.000 0.197 489 E C 0.115 176.664 176.600 -0.084 0.000 1.026 489 E CA 0.596 56.943 56.400 -0.089 0.000 0.862 489 E CB 0.338 30.009 29.700 -0.050 0.000 0.799 489 E HN 0.239 nan 8.360 nan 0.000 0.518 490 D N 1.254 121.600 120.400 -0.089 0.000 2.137 490 D HA -0.103 4.532 4.640 -0.009 0.000 0.202 490 D C 2.141 178.389 176.300 -0.086 0.000 0.970 490 D CA 1.653 55.609 54.000 -0.074 0.000 0.837 490 D CB -0.147 40.613 40.800 -0.067 0.000 0.981 490 D HN 0.414 nan 8.370 nan 0.000 0.475 491 M N 0.641 120.158 119.600 -0.138 0.000 2.117 491 M HA -0.047 4.428 4.480 -0.009 0.000 0.262 491 M C 1.838 178.040 176.300 -0.164 0.000 1.065 491 M CA 1.590 56.793 55.300 -0.161 0.000 1.114 491 M CB -0.272 32.178 32.600 -0.249 0.000 1.361 491 M HN -0.328 nan 8.290 nan 0.000 0.408 492 K N 0.461 120.712 120.400 -0.248 0.000 2.074 492 K HA -0.170 4.145 4.320 -0.009 0.000 0.209 492 K C 2.251 178.857 176.600 0.009 0.000 1.048 492 K CA 1.975 58.146 56.287 -0.193 0.000 0.926 492 K CB -0.448 31.945 32.500 -0.178 0.000 0.713 492 K HN 0.448 nan 8.250 nan 0.000 0.444 493 R N 1.008 121.497 120.500 -0.018 0.000 2.070 493 R HA -0.046 4.289 4.340 -0.009 0.000 0.233 493 R C 2.017 178.329 176.300 0.020 0.000 1.137 493 R CA 1.917 58.018 56.100 0.002 0.000 0.945 493 R CB -0.355 29.934 30.300 -0.018 0.000 0.845 493 R HN 0.086 nan 8.270 nan 0.000 0.430 494 K N -0.816 119.597 120.400 0.022 0.000 2.044 494 K HA -0.221 4.094 4.320 -0.009 0.000 0.210 494 K C 2.064 178.716 176.600 0.087 0.000 1.049 494 K CA 2.027 58.337 56.287 0.039 0.000 0.927 494 K CB -0.394 32.126 32.500 0.033 0.000 0.713 494 K HN 0.235 nan 8.250 nan 0.000 0.443 495 F N 1.948 121.899 119.950 0.002 0.000 2.075 495 F HA -0.261 4.261 4.527 -0.008 0.000 0.297 495 F C 2.410 178.239 175.800 0.048 0.000 1.113 495 F CA 1.422 59.457 58.000 0.058 0.000 1.218 495 F CB -0.097 38.987 39.000 0.140 0.000 0.984 495 F HN 0.075 nan 8.300 nan 0.000 0.472 496 Q N 0.350 120.049 119.800 -0.167 0.000 2.181 496 Q HA -0.232 4.103 4.340 -0.009 0.000 0.205 496 Q C 1.904 177.783 176.000 -0.201 0.000 0.980 496 Q CA 1.679 57.333 55.803 -0.248 0.000 0.862 496 Q CB -0.737 27.965 28.738 -0.060 0.000 0.905 496 Q HN 0.584 nan 8.270 nan 0.000 0.429 497 D N 0.520 120.851 120.400 -0.114 0.000 2.117 497 D HA -0.106 4.529 4.640 -0.009 0.000 0.197 497 D C 2.118 178.357 176.300 -0.102 0.000 0.987 497 D CA 0.859 54.811 54.000 -0.080 0.000 0.829 497 D CB 0.090 40.868 40.800 -0.037 0.000 0.961 497 D HN 0.215 nan 8.370 nan 0.000 0.460 498 L N 0.531 121.680 121.223 -0.124 0.000 2.072 498 L HA -0.099 4.236 4.340 -0.009 0.000 0.205 498 L C 2.664 179.424 176.870 -0.185 0.000 1.079 498 L CA 0.373 55.147 54.840 -0.109 0.000 0.752 498 L CB -0.296 41.744 42.059 -0.033 0.000 0.906 498 L HN 0.028 nan 8.230 nan 0.000 0.436 499 L N -0.657 120.350 121.223 -0.360 0.000 2.043 499 L HA -0.258 4.077 4.340 -0.009 0.000 0.212 499 L C 2.683 179.441 176.870 -0.186 0.000 1.075 499 L CA 1.492 56.136 54.840 -0.327 0.000 0.752 499 L CB -0.547 41.240 42.059 -0.453 0.000 0.891 499 L HN 0.322 nan 8.230 nan 0.000 0.432 500 S N -0.708 114.898 115.700 -0.156 0.000 2.357 500 S HA -0.179 4.285 4.470 -0.009 0.000 0.221 500 S C 1.746 176.303 174.600 -0.072 0.000 1.031 500 S CA 0.915 59.056 58.200 -0.099 0.000 0.982 500 S CB -0.231 62.920 63.200 -0.081 0.000 0.853 500 S HN 0.386 nan 8.310 nan 0.000 0.458 501 E N 0.869 121.030 120.200 -0.064 0.000 2.114 501 E HA -0.246 4.099 4.350 -0.009 0.000 0.199 501 E C 1.872 178.449 176.600 -0.038 0.000 1.008 501 E CA 1.313 57.688 56.400 -0.041 0.000 0.810 501 E CB -0.121 29.560 29.700 -0.031 0.000 0.739 501 E HN 0.352 nan 8.360 nan 0.000 0.456 502 E N 0.364 120.533 120.200 -0.051 0.000 2.409 502 E HA -0.055 4.290 4.350 -0.009 0.000 0.198 502 E C -0.301 176.275 176.600 -0.039 0.000 1.024 502 E CA 0.376 56.751 56.400 -0.041 0.000 0.861 502 E CB 0.175 29.847 29.700 -0.047 0.000 0.788 502 E HN 0.186 nan 8.360 nan 0.000 0.521 503 N N 0.000 118.673 118.700 -0.045 0.000 1.763 503 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 503 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 503 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 503 N HN 0.000 nan 8.380 nan 0.000 0.667