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 3adv_1_A DATA FIRST_RESID 203 DATA SEQUENCE QLNPESADLR ALAKHLYDSY IKSFPLTKAK ARAILTGKTT DKSPFVIYDM DATA SEQUENCE NSLMMGEDKI KXXXXXXXXX XXXEVAIRIF QGCQFRSVEA VQEITEYAKS DATA SEQUENCE IPGFVNLDLN DQVTLLKYGV HEIIYTMLAS LMNKDGVLIS EGQGFMTREF DATA SEQUENCE LKSLRKPFGD FMEPKFEFAV KFNALELDDS DLAIFIAVII LSGDRPGLLN DATA SEQUENCE VKPIEDIQDN LLQALELQLK LNHPESSQLF AKLLQKMTDL RQIVTEHVQL DATA SEQUENCE LQVIKKTETD MSLHPLLQEI YKDL 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 203 Q HA 0.000 nan 4.340 nan 0.000 0.214 203 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 203 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 203 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 204 L N 0.094 121.314 121.223 -0.005 0.000 2.525 204 L HA 0.649 4.989 4.340 -0.001 0.000 0.278 204 L C 0.655 177.523 176.870 -0.003 0.000 1.218 204 L CA 1.071 55.908 54.840 -0.005 0.000 0.878 204 L CB -1.502 40.554 42.059 -0.004 0.000 1.127 204 L HN 2.139 nan 8.230 nan 0.000 0.492 205 N N 1.632 120.330 118.700 -0.003 0.000 2.966 205 N HA 0.865 5.604 4.740 -0.001 0.000 0.314 205 N C -0.471 175.039 175.510 0.000 0.000 1.397 205 N CA -0.151 52.898 53.050 -0.001 0.000 0.776 205 N CB 0.318 38.804 38.487 -0.002 0.000 1.576 205 N HN 0.842 nan 8.380 nan 0.000 0.592 206 P HA -0.277 nan 4.420 nan 0.000 0.216 206 P C 1.181 178.483 177.300 0.002 0.000 1.167 206 P CA 2.634 65.735 63.100 0.002 0.000 0.933 206 P CB -0.426 31.276 31.700 0.002 0.000 0.793 207 E N 0.011 120.212 120.200 0.001 0.000 2.021 207 E HA -0.190 4.160 4.350 -0.001 0.000 0.200 207 E C 2.596 179.197 176.600 0.000 0.000 1.015 207 E CA 2.098 58.499 56.400 0.001 0.000 0.824 207 E CB -0.522 29.178 29.700 -0.001 0.000 0.762 207 E HN 0.569 nan 8.360 nan 0.000 0.454 208 S N 1.043 116.741 115.700 -0.003 0.000 2.419 208 S HA -0.109 4.361 4.470 -0.001 0.000 0.233 208 S C 2.192 176.793 174.600 0.001 0.000 1.016 208 S CA 0.857 59.054 58.200 -0.005 0.000 0.974 208 S CB -0.285 62.909 63.200 -0.010 0.000 0.786 208 S HN 0.340 nan 8.310 nan 0.000 0.492 209 A N 2.314 125.137 122.820 0.004 0.000 1.933 209 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 209 A C 2.037 179.629 177.584 0.013 0.000 1.175 209 A CA 1.635 53.677 52.037 0.008 0.000 0.628 209 A CB -0.777 18.227 19.000 0.008 0.000 0.814 209 A HN 0.475 nan 8.150 nan 0.000 0.444 210 D N 0.004 120.411 120.400 0.012 0.000 2.117 210 D HA -0.085 4.554 4.640 -0.001 0.000 0.198 210 D C 1.982 178.296 176.300 0.022 0.000 0.982 210 D CA 0.977 54.986 54.000 0.015 0.000 0.828 210 D CB -0.243 40.563 40.800 0.010 0.000 0.967 210 D HN 0.454 nan 8.370 nan 0.000 0.464 211 L N 0.600 121.834 121.223 0.018 0.000 2.083 211 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 211 L C 2.513 179.402 176.870 0.032 0.000 1.083 211 L CA 0.872 55.725 54.840 0.022 0.000 0.752 211 L CB -0.236 41.826 42.059 0.006 0.000 0.899 211 L HN -0.084 nan 8.230 nan 0.000 0.433 212 R N 0.208 120.724 120.500 0.026 0.000 2.092 212 R HA -0.034 4.305 4.340 -0.001 0.000 0.231 212 R C 2.313 178.645 176.300 0.054 0.000 1.119 212 R CA 1.367 57.487 56.100 0.032 0.000 0.970 212 R CB -0.996 29.317 30.300 0.021 0.000 0.864 212 R HN 0.338 nan 8.270 nan 0.000 0.440 213 A N 1.103 123.955 122.820 0.054 0.000 1.933 213 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 213 A C 2.157 179.805 177.584 0.107 0.000 1.175 213 A CA 1.046 53.126 52.037 0.071 0.000 0.628 213 A CB -0.440 18.590 19.000 0.048 0.000 0.814 213 A HN 0.217 nan 8.150 nan 0.000 0.444 214 L N -0.369 120.911 121.223 0.094 0.000 2.093 214 L HA 0.021 4.360 4.340 -0.001 0.000 0.208 214 L C 2.589 179.562 176.870 0.171 0.000 1.085 214 L CA 2.013 56.931 54.840 0.130 0.000 0.755 214 L CB -0.739 41.374 42.059 0.090 0.000 0.904 214 L HN 0.317 nan 8.230 nan 0.000 0.435 215 A N -0.549 122.345 122.820 0.124 0.000 1.902 215 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 215 A C 2.350 180.028 177.584 0.157 0.000 1.181 215 A CA 1.908 54.017 52.037 0.119 0.000 0.623 215 A CB -0.475 18.564 19.000 0.064 0.000 0.818 215 A HN 0.480 nan 8.150 nan 0.000 0.443 216 K N -1.402 119.090 120.400 0.153 0.000 2.026 216 K HA -0.192 4.128 4.320 -0.001 0.000 0.208 216 K C 2.098 178.823 176.600 0.208 0.000 1.048 216 K CA 1.697 58.095 56.287 0.184 0.000 0.929 216 K CB -0.355 32.230 32.500 0.143 0.000 0.713 216 K HN 0.749 nan 8.250 nan 0.000 0.439 217 H N 0.993 120.136 119.070 0.122 0.000 2.290 217 H HA -0.090 4.466 4.556 -0.001 0.000 0.298 217 H C 1.761 177.176 175.328 0.146 0.000 1.087 217 H CA 1.810 57.922 56.048 0.106 0.000 1.291 217 H CB -0.253 29.550 29.762 0.069 0.000 1.369 217 H HN 0.047 nan 8.280 nan 0.000 0.492 218 L N -0.901 120.336 121.223 0.024 0.000 2.046 218 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 218 L C 2.332 179.355 176.870 0.256 0.000 1.077 218 L CA 1.462 56.360 54.840 0.097 0.000 0.747 218 L CB -0.648 41.559 42.059 0.247 0.000 0.896 218 L HN 0.335 nan 8.230 nan 0.000 0.432 219 Y N 1.139 121.494 120.300 0.091 0.000 2.145 219 Y HA -0.303 4.246 4.550 -0.000 0.000 0.286 219 Y C 2.283 178.273 175.900 0.149 0.000 1.145 219 Y CA 1.766 59.923 58.100 0.094 0.000 1.148 219 Y CB -0.471 38.013 38.460 0.040 0.000 0.981 219 Y HN 0.274 nan 8.280 nan 0.000 0.507 220 D N -0.898 119.492 120.400 -0.018 0.000 2.123 220 D HA -0.180 4.459 4.640 -0.001 0.000 0.196 220 D C 2.027 178.273 176.300 -0.090 0.000 0.992 220 D CA 1.987 55.919 54.000 -0.114 0.000 0.833 220 D CB -0.089 40.692 40.800 -0.032 0.000 0.954 220 D HN 0.362 nan 8.370 nan 0.000 0.455 221 S N -1.262 114.404 115.700 -0.057 0.000 2.387 221 S HA -0.118 4.351 4.470 -0.001 0.000 0.226 221 S C 1.647 176.351 174.600 0.172 0.000 1.026 221 S CA 0.633 58.836 58.200 0.003 0.000 0.972 221 S CB -0.593 62.551 63.200 -0.093 0.000 0.814 221 S HN 0.461 nan 8.310 nan 0.000 0.477 222 Y N 2.387 122.772 120.300 0.142 0.000 2.114 222 Y HA -0.130 4.419 4.550 -0.001 0.000 0.284 222 Y C 1.926 177.821 175.900 -0.008 0.000 1.143 222 Y CA 1.385 59.520 58.100 0.058 0.000 1.135 222 Y CB -0.449 38.067 38.460 0.092 0.000 0.980 222 Y HN 0.128 nan 8.280 nan 0.000 0.499 223 I N 0.462 121.058 120.570 0.043 0.000 2.264 223 I HA -0.334 3.835 4.170 -0.001 0.000 0.248 223 I C 2.133 178.170 176.117 -0.133 0.000 1.111 223 I CA 1.753 62.996 61.300 -0.095 0.000 1.382 223 I CB -0.372 37.502 38.000 -0.210 0.000 1.060 223 I HN 0.219 nan 8.210 nan 0.000 0.418 224 K N 0.040 120.362 120.400 -0.129 0.000 2.288 224 K HA -0.007 4.312 4.320 -0.001 0.000 0.201 224 K C 1.989 178.464 176.600 -0.209 0.000 1.048 224 K CA 1.111 57.317 56.287 -0.134 0.000 0.956 224 K CB 0.050 32.492 32.500 -0.098 0.000 0.746 224 K HN 0.213 nan 8.250 nan 0.000 0.461 225 S N 0.007 115.492 115.700 -0.359 0.000 2.483 225 S HA 0.148 4.617 4.470 -0.001 0.000 0.221 225 S C -0.056 174.062 174.600 -0.805 0.000 1.030 225 S CA 0.101 57.925 58.200 -0.627 0.000 0.925 225 S CB 0.228 62.899 63.200 -0.882 0.000 0.795 225 S HN 0.053 nan 8.310 nan 0.000 0.511 226 F N 1.701 121.470 119.950 -0.302 0.000 2.382 226 F HA 0.439 4.966 4.527 -0.001 0.000 0.361 226 F C -2.069 173.588 175.800 -0.238 0.000 1.109 226 F CA -2.600 55.203 58.000 -0.328 0.000 1.031 226 F CB 0.940 39.597 39.000 -0.572 0.000 1.234 226 F HN -0.111 nan 8.300 nan 0.000 0.445 227 P HA -0.167 nan 4.420 nan 0.000 0.215 227 P C 0.175 177.477 177.300 0.004 0.000 1.153 227 P CA 1.016 64.108 63.100 -0.014 0.000 0.853 227 P CB 0.374 32.068 31.700 -0.011 0.000 0.788 228 L N 0.785 122.016 121.223 0.013 0.000 2.287 228 L HA 0.287 4.627 4.340 -0.001 0.000 0.280 228 L C 0.328 177.204 176.870 0.010 0.000 1.055 228 L CA -0.548 54.304 54.840 0.019 0.000 0.863 228 L CB -0.353 41.721 42.059 0.025 0.000 1.245 228 L HN -0.063 nan 8.230 nan 0.000 0.432 229 T N 0.158 114.736 114.554 0.039 0.000 2.816 229 T HA 0.199 4.549 4.350 -0.001 0.000 0.282 229 T C 1.098 175.868 174.700 0.117 0.000 0.993 229 T CA -0.225 61.931 62.100 0.094 0.000 0.994 229 T CB 0.918 69.891 68.868 0.175 0.000 1.025 229 T HN 0.623 nan 8.240 nan 0.000 0.529 230 K N 0.235 120.738 120.400 0.171 0.000 2.097 230 K HA -0.032 4.288 4.320 -0.001 0.000 0.205 230 K C 2.444 179.113 176.600 0.115 0.000 1.050 230 K CA 1.115 57.484 56.287 0.137 0.000 0.938 230 K CB -0.846 31.744 32.500 0.151 0.000 0.718 230 K HN 0.714 nan 8.250 nan 0.000 0.442 231 A N 1.577 124.475 122.820 0.130 0.000 1.908 231 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 231 A C 2.052 179.685 177.584 0.080 0.000 1.181 231 A CA 1.889 53.987 52.037 0.102 0.000 0.627 231 A CB -0.465 18.608 19.000 0.121 0.000 0.818 231 A HN 0.397 nan 8.150 nan 0.000 0.445 232 K N -0.536 119.914 120.400 0.083 0.000 2.062 232 K HA 0.036 4.356 4.320 -0.001 0.000 0.205 232 K C 2.183 178.820 176.600 0.061 0.000 1.051 232 K CA 1.013 57.338 56.287 0.064 0.000 0.941 232 K CB -0.323 32.212 32.500 0.058 0.000 0.719 232 K HN 0.334 nan 8.250 nan 0.000 0.440 233 A N 1.805 124.668 122.820 0.071 0.000 1.908 233 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 233 A C 2.062 179.686 177.584 0.066 0.000 1.181 233 A CA 1.358 53.441 52.037 0.076 0.000 0.627 233 A CB -0.450 18.602 19.000 0.088 0.000 0.818 233 A HN 0.224 nan 8.150 nan 0.000 0.445 234 R N -0.479 120.057 120.500 0.061 0.000 2.090 234 R HA 0.024 4.364 4.340 -0.001 0.000 0.228 234 R C 2.399 178.715 176.300 0.027 0.000 1.110 234 R CA 1.311 57.438 56.100 0.045 0.000 0.973 234 R CB -1.308 29.020 30.300 0.046 0.000 0.869 234 R HN 0.535 nan 8.270 nan 0.000 0.440 235 A N 1.175 124.014 122.820 0.031 0.000 1.933 235 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 235 A C 2.291 179.881 177.584 0.009 0.000 1.175 235 A CA 1.180 53.229 52.037 0.020 0.000 0.628 235 A CB -0.460 18.556 19.000 0.027 0.000 0.814 235 A HN 0.190 nan 8.150 nan 0.000 0.444 236 I N -0.645 119.934 120.570 0.016 0.000 2.286 236 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 236 I C 2.299 178.395 176.117 -0.034 0.000 1.104 236 I CA 0.992 62.294 61.300 0.004 0.000 1.397 236 I CB -0.274 37.743 38.000 0.029 0.000 1.072 236 I HN 0.270 nan 8.210 nan 0.000 0.417 237 L N 0.199 121.403 121.223 -0.032 0.000 2.109 237 L HA -0.132 4.207 4.340 -0.001 0.000 0.207 237 L C 2.348 179.164 176.870 -0.091 0.000 1.086 237 L CA 1.623 56.408 54.840 -0.091 0.000 0.760 237 L CB -0.734 41.305 42.059 -0.033 0.000 0.910 237 L HN 0.383 nan 8.230 nan 0.000 0.437 238 T N -3.184 111.343 114.554 -0.046 0.000 3.219 238 T HA 0.235 4.585 4.350 -0.001 0.000 0.249 238 T C 1.354 176.030 174.700 -0.040 0.000 1.099 238 T CA 0.271 62.347 62.100 -0.040 0.000 0.988 238 T CB 0.080 68.937 68.868 -0.018 0.000 0.999 238 T HN 0.450 nan 8.240 nan 0.000 0.550 239 G N 1.745 110.516 108.800 -0.048 0.000 2.203 239 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.263 239 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.263 239 G C 0.582 175.469 174.900 -0.023 0.000 1.012 239 G CA 0.295 45.371 45.100 -0.039 0.000 0.749 239 G HN 0.521 nan 8.290 nan 0.000 0.512 240 K N 0.739 121.130 120.400 -0.015 0.000 2.699 240 K HA 0.253 4.573 4.320 -0.001 0.000 0.205 240 K C 1.413 178.011 176.600 -0.003 0.000 1.008 240 K CA 1.019 57.302 56.287 -0.006 0.000 1.100 240 K CB -0.335 32.165 32.500 0.000 0.000 0.878 240 K HN 0.883 nan 8.250 nan 0.000 0.496 241 T N -7.409 107.141 114.554 -0.007 0.000 2.665 241 T HA 0.346 4.696 4.350 -0.001 0.000 0.303 241 T C 0.602 175.300 174.700 -0.004 0.000 1.334 241 T CA -0.774 61.325 62.100 -0.002 0.000 1.011 241 T CB 1.634 70.504 68.868 0.003 0.000 1.573 241 T HN -0.199 nan 8.240 nan 0.000 0.492 242 T N -0.198 114.357 114.554 0.002 0.000 3.048 242 T HA 0.160 4.510 4.350 -0.001 0.000 0.254 242 T C 1.178 175.884 174.700 0.010 0.000 0.942 242 T CA 0.561 62.663 62.100 0.003 0.000 0.931 242 T CB 0.032 68.902 68.868 0.004 0.000 1.220 242 T HN 0.848 nan 8.240 nan 0.000 0.503 243 D N 1.461 121.868 120.400 0.011 0.000 2.271 243 D HA 0.024 4.664 4.640 -0.001 0.000 0.206 243 D C 1.462 177.774 176.300 0.020 0.000 0.967 243 D CA 0.550 54.560 54.000 0.016 0.000 0.867 243 D CB 0.042 40.851 40.800 0.014 0.000 0.960 243 D HN 0.226 nan 8.370 nan 0.000 0.509 244 K N 0.518 120.929 120.400 0.017 0.000 2.426 244 K HA 0.131 4.451 4.320 -0.001 0.000 0.193 244 K C 0.395 177.009 176.600 0.022 0.000 1.028 244 K CA -0.121 56.179 56.287 0.022 0.000 1.047 244 K CB 0.452 32.963 32.500 0.018 0.000 0.821 244 K HN -0.090 nan 8.250 nan 0.000 0.513 245 S N 3.349 119.058 115.700 0.016 0.000 2.544 245 S HA 0.041 4.511 4.470 -0.001 0.000 0.290 245 S C -1.851 172.775 174.600 0.044 0.000 1.276 245 S CA -0.746 57.460 58.200 0.011 0.000 1.075 245 S CB 0.311 63.514 63.200 0.005 0.000 0.849 245 S HN 0.190 nan 8.310 nan 0.000 0.494 246 P HA 0.382 nan 4.420 nan 0.000 0.285 246 P C -0.837 176.552 177.300 0.149 0.000 1.269 246 P CA -0.756 62.412 63.100 0.113 0.000 0.844 246 P CB 0.648 32.421 31.700 0.121 0.000 1.094 247 F N 1.655 121.652 119.950 0.077 0.000 2.396 247 F HA 0.293 4.820 4.527 -0.001 0.000 0.343 247 F C -0.499 175.382 175.800 0.135 0.000 1.104 247 F CA -0.295 57.753 58.000 0.080 0.000 1.161 247 F CB 0.763 39.799 39.000 0.060 0.000 1.146 247 F HN -0.024 nan 8.300 nan 0.000 0.522 248 V N 7.955 127.528 119.914 -0.568 0.000 2.394 248 V HA 0.308 4.428 4.120 -0.001 0.000 0.282 248 V C 0.122 176.053 176.094 -0.272 0.000 1.031 248 V CA -0.686 61.487 62.300 -0.212 0.000 0.881 248 V CB 1.283 33.070 31.823 -0.061 0.000 0.982 248 V HN 0.563 nan 8.190 nan 0.000 0.451 249 I N 6.215 126.757 120.570 -0.047 0.000 2.312 249 I HA 0.307 4.476 4.170 -0.001 0.000 0.290 249 I C 0.173 176.182 176.117 -0.179 0.000 1.008 249 I CA -0.235 60.971 61.300 -0.157 0.000 1.226 249 I CB 0.723 38.632 38.000 -0.150 0.000 1.371 249 I HN 0.869 nan 8.210 nan 0.000 0.468 250 Y N 3.455 123.528 120.300 -0.379 0.000 2.672 250 Y HA 0.444 4.994 4.550 -0.001 0.000 0.252 250 Y C -0.493 175.241 175.900 -0.277 0.000 1.132 250 Y CA -0.809 57.144 58.100 -0.245 0.000 1.228 250 Y CB 0.292 38.696 38.460 -0.092 0.000 1.310 250 Y HN 0.517 nan 8.280 nan 0.000 0.549 251 D N -1.540 118.238 120.400 -1.037 0.000 2.764 251 D HA 0.081 4.721 4.640 -0.001 0.000 0.293 251 D C 0.224 176.186 176.300 -0.564 0.000 1.287 251 D CA -0.633 52.991 54.000 -0.628 0.000 0.768 251 D CB 0.513 41.010 40.800 -0.505 0.000 1.288 251 D HN -0.028 nan 8.370 nan 0.000 0.426 252 M N 0.684 120.197 119.600 -0.145 0.000 2.159 252 M HA -0.021 4.458 4.480 -0.001 0.000 0.263 252 M C 1.053 177.277 176.300 -0.126 0.000 1.063 252 M CA 1.715 56.981 55.300 -0.056 0.000 1.110 252 M CB -0.955 31.669 32.600 0.041 0.000 1.374 252 M HN 0.464 nan 8.290 nan 0.000 0.411 253 N N -0.208 118.389 118.700 -0.172 0.000 1.997 253 N HA -0.188 4.551 4.740 -0.001 0.000 0.198 253 N C 1.692 177.130 175.510 -0.120 0.000 1.063 253 N CA 2.340 55.312 53.050 -0.131 0.000 0.860 253 N CB -1.114 37.283 38.487 -0.151 0.000 1.063 253 N HN 0.503 nan 8.380 nan 0.000 0.424 254 S N 0.950 116.509 115.700 -0.236 0.000 2.400 254 S HA -0.066 4.404 4.470 -0.001 0.000 0.232 254 S C 1.864 176.486 174.600 0.037 0.000 1.025 254 S CA 0.570 58.740 58.200 -0.050 0.000 0.993 254 S CB -0.620 62.420 63.200 -0.265 0.000 0.808 254 S HN 0.290 nan 8.310 nan 0.000 0.478 255 L N 1.238 122.359 121.223 -0.169 0.000 2.012 255 L HA -0.062 4.278 4.340 -0.001 0.000 0.210 255 L C 2.389 179.251 176.870 -0.013 0.000 1.073 255 L CA 2.080 56.858 54.840 -0.104 0.000 0.748 255 L CB -1.030 40.940 42.059 -0.149 0.000 0.891 255 L HN 0.413 nan 8.230 nan 0.000 0.431 256 M N -0.818 118.768 119.600 -0.024 0.000 2.065 256 M HA -0.298 4.181 4.480 -0.001 0.000 0.259 256 M C 2.235 178.517 176.300 -0.029 0.000 1.069 256 M CA 2.028 57.317 55.300 -0.018 0.000 1.110 256 M CB -0.414 32.175 32.600 -0.017 0.000 1.328 256 M HN 0.228 nan 8.290 nan 0.000 0.405 257 M N -0.098 119.491 119.600 -0.017 0.000 2.632 257 M HA -0.041 4.439 4.480 -0.001 0.000 0.256 257 M C 2.095 178.243 176.300 -0.253 0.000 1.080 257 M CA 0.815 56.059 55.300 -0.094 0.000 1.084 257 M CB -0.754 31.833 32.600 -0.022 0.000 1.439 257 M HN 0.476 nan 8.290 nan 0.000 0.509 258 G N 0.663 109.410 108.800 -0.089 0.000 2.459 258 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 258 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 258 G C 1.339 176.143 174.900 -0.161 0.000 1.183 258 G CA 0.928 45.974 45.100 -0.091 0.000 0.776 258 G HN 0.528 nan 8.290 nan 0.000 0.552 259 E N 0.055 120.197 120.200 -0.096 0.000 2.268 259 E HA -0.120 4.229 4.350 -0.001 0.000 0.195 259 E C 0.993 177.521 176.600 -0.120 0.000 0.995 259 E CA 0.599 56.949 56.400 -0.084 0.000 0.836 259 E CB 0.000 29.668 29.700 -0.054 0.000 0.763 259 E HN 0.326 nan 8.360 nan 0.000 0.491 260 D N -0.299 120.001 120.400 -0.165 0.000 2.434 260 D HA 0.018 4.658 4.640 -0.001 0.000 0.232 260 D C 0.606 176.746 176.300 -0.266 0.000 1.166 260 D CA 0.250 54.147 54.000 -0.171 0.000 0.830 260 D CB 0.203 40.919 40.800 -0.139 0.000 0.960 260 D HN -0.017 nan 8.370 nan 0.000 0.497 261 K N -0.694 119.509 120.400 -0.328 0.000 2.929 261 K HA 0.171 4.490 4.320 -0.001 0.000 0.188 261 K C 0.609 177.076 176.600 -0.221 0.000 1.654 261 K CA 0.218 56.260 56.287 -0.407 0.000 1.349 261 K CB 1.070 32.951 32.500 -1.031 0.000 1.879 261 K HN 0.205 nan 8.250 nan 0.000 0.626 262 I N 1.043 121.511 120.570 -0.170 0.000 2.646 262 I HA 0.428 4.598 4.170 -0.001 0.000 0.299 262 I C 0.161 176.253 176.117 -0.041 0.000 1.036 262 I CA -1.082 60.186 61.300 -0.053 0.000 1.074 262 I CB 1.948 39.960 38.000 0.020 0.000 1.258 262 I HN -0.049 nan 8.210 nan 0.000 0.430 277 V N 4.467 124.352 119.914 -0.048 0.000 2.332 277 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 277 V C 1.805 177.837 176.094 -0.104 0.000 1.055 277 V CA 3.118 65.397 62.300 -0.035 0.000 1.038 277 V CB -0.422 31.420 31.823 0.031 0.000 0.651 277 V HN 0.785 nan 8.190 nan 0.000 0.450 278 A N -0.087 122.627 122.820 -0.176 0.000 1.908 278 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 278 A C 2.151 179.339 177.584 -0.660 0.000 1.181 278 A CA 2.303 54.131 52.037 -0.348 0.000 0.627 278 A CB -0.613 18.213 19.000 -0.291 0.000 0.818 278 A HN 0.631 nan 8.150 nan 0.000 0.445 279 I N -1.541 118.665 120.570 -0.605 0.000 2.406 279 I HA -0.161 4.008 4.170 -0.001 0.000 0.249 279 I C 2.617 178.618 176.117 -0.194 0.000 1.122 279 I CA 1.286 62.274 61.300 -0.520 0.000 1.431 279 I CB -0.272 37.565 38.000 -0.273 0.000 1.087 279 I HN 0.292 nan 8.210 nan 0.000 0.424 280 R N 1.953 122.366 120.500 -0.145 0.000 2.097 280 R HA -0.176 4.164 4.340 -0.001 0.000 0.236 280 R C 2.098 178.360 176.300 -0.064 0.000 1.135 280 R CA 1.984 58.033 56.100 -0.084 0.000 0.934 280 R CB -0.769 29.497 30.300 -0.057 0.000 0.846 280 R HN 0.263 nan 8.270 nan 0.000 0.431 281 I N -0.192 120.349 120.570 -0.049 0.000 2.208 281 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 281 I C 2.088 178.203 176.117 -0.003 0.000 1.097 281 I CA 1.341 62.639 61.300 -0.002 0.000 1.363 281 I CB -0.380 37.641 38.000 0.034 0.000 1.051 281 I HN 0.170 nan 8.210 nan 0.000 0.413 282 F N 1.824 121.656 119.950 -0.196 0.000 2.095 282 F HA -0.272 4.254 4.527 -0.001 0.000 0.298 282 F C 2.706 178.467 175.800 -0.064 0.000 1.104 282 F CA 1.703 59.598 58.000 -0.174 0.000 1.232 282 F CB -0.335 38.484 39.000 -0.301 0.000 0.987 282 F HN 0.052 nan 8.300 nan 0.000 0.475 283 Q N 0.306 120.101 119.800 -0.008 0.000 2.124 283 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 283 Q C 2.558 178.505 176.000 -0.088 0.000 0.977 283 Q CA 1.420 57.201 55.803 -0.037 0.000 0.850 283 Q CB -1.434 27.262 28.738 -0.070 0.000 0.901 283 Q HN 0.578 nan 8.270 nan 0.000 0.429 284 G N 0.890 109.629 108.800 -0.102 0.000 2.459 284 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.217 284 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.217 284 G C 1.815 176.702 174.900 -0.021 0.000 1.183 284 G CA 1.252 46.311 45.100 -0.070 0.000 0.776 284 G HN 0.553 nan 8.290 nan 0.000 0.552 285 C N 0.035 119.293 119.300 -0.070 0.000 2.419 285 C HA -0.021 4.439 4.460 -0.001 0.000 0.281 285 C C 2.654 177.579 174.990 -0.108 0.000 1.336 285 C CA 1.692 60.660 59.018 -0.083 0.000 1.770 285 C CB -1.049 26.627 27.740 -0.107 0.000 1.929 285 C HN 0.571 nan 8.230 nan 0.000 0.509 286 Q N -0.948 118.756 119.800 -0.161 0.000 2.079 286 Q HA -0.131 4.209 4.340 -0.001 0.000 0.200 286 Q C 1.835 177.887 176.000 0.085 0.000 0.974 286 Q CA 1.773 57.525 55.803 -0.085 0.000 0.840 286 Q CB -0.295 28.411 28.738 -0.054 0.000 0.898 286 Q HN 0.716 nan 8.270 nan 0.000 0.430 287 F N 0.103 119.997 119.950 -0.094 0.000 2.558 287 F HA 0.049 4.576 4.527 -0.001 0.000 0.298 287 F C 2.347 178.097 175.800 -0.083 0.000 1.119 287 F CA 0.479 58.447 58.000 -0.053 0.000 1.451 287 F CB -0.095 38.907 39.000 0.003 0.000 1.091 287 F HN 0.046 nan 8.300 nan 0.000 0.563 288 R N 0.103 120.653 120.500 0.082 0.000 2.090 288 R HA -0.040 4.300 4.340 -0.001 0.000 0.228 288 R C 2.104 178.366 176.300 -0.063 0.000 1.110 288 R CA 1.146 57.251 56.100 0.009 0.000 0.973 288 R CB -0.603 29.698 30.300 0.002 0.000 0.869 288 R HN 0.137 nan 8.270 nan 0.000 0.440 289 S N 0.168 115.809 115.700 -0.098 0.000 2.368 289 S HA -0.083 4.386 4.470 -0.001 0.000 0.225 289 S C 2.022 176.483 174.600 -0.231 0.000 1.030 289 S CA 1.224 59.318 58.200 -0.177 0.000 0.999 289 S CB -0.154 62.951 63.200 -0.158 0.000 0.844 289 S HN 0.088 nan 8.310 nan 0.000 0.459 290 V N 1.893 121.646 119.914 -0.269 0.000 2.332 290 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 290 V C 2.320 178.270 176.094 -0.240 0.000 1.055 290 V CA 1.749 63.820 62.300 -0.382 0.000 1.038 290 V CB -0.676 30.758 31.823 -0.649 0.000 0.651 290 V HN 0.490 nan 8.190 nan 0.000 0.450 291 E N 0.169 120.282 120.200 -0.145 0.000 2.051 291 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 291 E C 2.358 178.907 176.600 -0.085 0.000 0.991 291 E CA 1.363 57.711 56.400 -0.085 0.000 0.799 291 E CB -0.395 29.284 29.700 -0.036 0.000 0.748 291 E HN 0.598 nan 8.360 nan 0.000 0.449 292 A N 0.888 123.650 122.820 -0.097 0.000 1.883 292 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 292 A C 2.515 180.044 177.584 -0.091 0.000 1.186 292 A CA 1.425 53.414 52.037 -0.080 0.000 0.624 292 A CB -0.831 18.087 19.000 -0.137 0.000 0.822 292 A HN 0.137 nan 8.150 nan 0.000 0.444 293 V N 0.001 119.815 119.914 -0.165 0.000 2.332 293 V HA -0.370 3.750 4.120 -0.001 0.000 0.248 293 V C 2.667 178.698 176.094 -0.105 0.000 1.055 293 V CA 2.421 64.624 62.300 -0.162 0.000 1.038 293 V CB -0.993 30.702 31.823 -0.213 0.000 0.651 293 V HN 0.678 nan 8.190 nan 0.000 0.450 294 Q N -0.427 119.309 119.800 -0.108 0.000 2.096 294 Q HA -0.268 4.071 4.340 -0.001 0.000 0.204 294 Q C 2.292 178.245 176.000 -0.078 0.000 0.982 294 Q CA 2.045 57.797 55.803 -0.085 0.000 0.850 294 Q CB -0.201 28.487 28.738 -0.083 0.000 0.901 294 Q HN 0.695 nan 8.270 nan 0.000 0.422 295 E N 0.487 120.647 120.200 -0.067 0.000 2.047 295 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 295 E C 1.943 178.482 176.600 -0.101 0.000 0.987 295 E CA 0.968 57.297 56.400 -0.119 0.000 0.799 295 E CB -0.045 29.640 29.700 -0.025 0.000 0.752 295 E HN 0.298 nan 8.360 nan 0.000 0.449 296 I N 0.810 121.439 120.570 0.099 0.000 2.208 296 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 296 I C 2.346 178.490 176.117 0.045 0.000 1.097 296 I CA 1.193 62.600 61.300 0.179 0.000 1.363 296 I CB -0.368 37.693 38.000 0.101 0.000 1.051 296 I HN 0.123 nan 8.210 nan 0.000 0.413 297 T N -0.282 114.256 114.554 -0.027 0.000 2.746 297 T HA -0.249 4.100 4.350 -0.001 0.000 0.267 297 T C 1.822 176.479 174.700 -0.073 0.000 1.039 297 T CA 1.612 63.680 62.100 -0.053 0.000 1.142 297 T CB -0.257 68.590 68.868 -0.036 0.000 0.866 297 T HN 0.444 nan 8.240 nan 0.000 0.444 298 E N -0.331 119.819 120.200 -0.083 0.000 2.106 298 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 298 E C 1.952 178.484 176.600 -0.113 0.000 0.984 298 E CA 0.776 57.115 56.400 -0.100 0.000 0.806 298 E CB -0.166 29.456 29.700 -0.131 0.000 0.750 298 E HN 0.624 nan 8.360 nan 0.000 0.458 299 Y N 0.630 120.775 120.300 -0.259 0.000 2.242 299 Y HA -0.098 4.452 4.550 -0.001 0.000 0.291 299 Y C 1.987 177.787 175.900 -0.166 0.000 1.137 299 Y CA 1.394 59.357 58.100 -0.228 0.000 1.181 299 Y CB -0.562 37.773 38.460 -0.208 0.000 0.989 299 Y HN 0.115 nan 8.280 nan 0.000 0.527 300 A N 0.738 123.368 122.820 -0.316 0.000 1.883 300 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 300 A C 2.186 179.417 177.584 -0.589 0.000 1.186 300 A CA 2.245 53.892 52.037 -0.651 0.000 0.624 300 A CB -0.685 17.782 19.000 -0.888 0.000 0.822 300 A HN 0.537 nan 8.150 nan 0.000 0.444 301 K N 0.481 120.720 120.400 -0.269 0.000 2.218 301 K HA -0.153 4.167 4.320 -0.001 0.000 0.205 301 K C 2.114 178.704 176.600 -0.018 0.000 1.046 301 K CA 1.607 57.897 56.287 0.004 0.000 0.933 301 K CB -0.243 32.273 32.500 0.027 0.000 0.728 301 K HN 0.689 nan 8.250 nan 0.000 0.454 302 S N 0.531 116.146 115.700 -0.142 0.000 2.527 302 S HA 0.036 4.505 4.470 -0.001 0.000 0.222 302 S C 0.782 175.396 174.600 0.023 0.000 0.985 302 S CA -0.119 58.047 58.200 -0.055 0.000 0.921 302 S CB -0.318 62.786 63.200 -0.160 0.000 0.772 302 S HN 0.120 nan 8.310 nan 0.000 0.529 303 I N 3.418 123.910 120.570 -0.129 0.000 2.494 303 I HA 0.222 4.392 4.170 -0.001 0.000 0.289 303 I C -2.429 173.733 176.117 0.075 0.000 1.106 303 I CA -2.274 59.001 61.300 -0.041 0.000 1.369 303 I CB 0.272 38.196 38.000 -0.125 0.000 1.410 303 I HN -0.013 nan 8.210 nan 0.000 0.523 304 P HA -0.073 nan 4.420 nan 0.000 0.259 304 P C 0.947 178.283 177.300 0.059 0.000 1.163 304 P CA 0.998 64.110 63.100 0.019 0.000 0.760 304 P CB 0.492 32.172 31.700 -0.034 0.000 0.762 305 G N 2.709 111.540 108.800 0.051 0.000 2.284 305 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.247 305 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.247 305 G C 0.917 175.856 174.900 0.065 0.000 1.012 305 G CA 0.297 45.425 45.100 0.045 0.000 0.618 305 G HN 0.508 nan 8.290 nan 0.000 0.521 306 F N 2.308 122.248 119.950 -0.016 0.000 2.095 306 F HA -0.057 4.469 4.527 -0.001 0.000 0.298 306 F C 2.734 178.526 175.800 -0.014 0.000 1.104 306 F CA 3.201 61.192 58.000 -0.015 0.000 1.232 306 F CB -0.266 38.719 39.000 -0.025 0.000 0.987 306 F HN 0.503 nan 8.300 nan 0.000 0.475 307 V N -1.566 118.372 119.914 0.040 0.000 2.970 307 V HA -0.125 3.995 4.120 -0.001 0.000 0.260 307 V C 1.448 177.475 176.094 -0.110 0.000 1.100 307 V CA 1.807 64.074 62.300 -0.054 0.000 1.122 307 V CB -1.032 30.826 31.823 0.058 0.000 0.721 307 V HN 0.387 nan 8.190 nan 0.000 0.483 308 N N 0.726 119.372 118.700 -0.090 0.000 2.398 308 N HA 0.255 4.994 4.740 -0.001 0.000 0.188 308 N C 0.538 175.984 175.510 -0.108 0.000 1.122 308 N CA 0.237 53.241 53.050 -0.077 0.000 0.866 308 N CB 0.274 38.735 38.487 -0.042 0.000 0.970 308 N HN 0.484 nan 8.380 nan 0.000 0.462 309 L N 0.589 121.702 121.223 -0.183 0.000 2.456 309 L HA 0.149 4.489 4.340 -0.001 0.000 0.257 309 L C 0.990 177.756 176.870 -0.173 0.000 1.162 309 L CA -0.696 54.035 54.840 -0.182 0.000 0.808 309 L CB 0.552 42.456 42.059 -0.260 0.000 1.136 309 L HN 0.012 nan 8.230 nan 0.000 0.466 310 D N 0.936 121.262 120.400 -0.124 0.000 2.533 310 D HA -0.094 4.546 4.640 -0.001 0.000 0.236 310 D C 0.887 177.117 176.300 -0.116 0.000 1.137 310 D CA -0.130 53.813 54.000 -0.094 0.000 0.867 310 D CB 1.089 41.850 40.800 -0.064 0.000 1.170 310 D HN 0.368 nan 8.370 nan 0.000 0.474 311 L N 5.575 126.744 121.223 -0.090 0.000 2.043 311 L HA -0.263 4.077 4.340 -0.001 0.000 0.212 311 L C 1.650 178.485 176.870 -0.058 0.000 1.075 311 L CA 1.948 56.739 54.840 -0.081 0.000 0.752 311 L CB -0.805 41.225 42.059 -0.048 0.000 0.891 311 L HN 0.485 nan 8.230 nan 0.000 0.432 312 N N -0.566 118.112 118.700 -0.038 0.000 2.120 312 N HA -0.166 4.574 4.740 -0.001 0.000 0.188 312 N C 1.468 176.975 175.510 -0.005 0.000 1.024 312 N CA 1.431 54.474 53.050 -0.012 0.000 0.852 312 N CB -0.260 38.224 38.487 -0.004 0.000 1.003 312 N HN 0.380 nan 8.380 nan 0.000 0.424 313 D N 0.576 120.956 120.400 -0.033 0.000 2.117 313 D HA -0.117 4.523 4.640 -0.001 0.000 0.198 313 D C 1.833 178.118 176.300 -0.026 0.000 0.982 313 D CA 0.844 54.828 54.000 -0.025 0.000 0.828 313 D CB -0.287 40.480 40.800 -0.054 0.000 0.967 313 D HN 0.350 nan 8.370 nan 0.000 0.464 314 Q N 0.116 119.837 119.800 -0.131 0.000 2.112 314 Q HA -0.133 4.207 4.340 -0.001 0.000 0.206 314 Q C 2.307 178.376 176.000 0.116 0.000 0.987 314 Q CA 1.020 56.719 55.803 -0.173 0.000 0.858 314 Q CB -0.015 28.508 28.738 -0.358 0.000 0.905 314 Q HN 0.172 nan 8.270 nan 0.000 0.420 315 V N 0.593 120.548 119.914 0.068 0.000 2.358 315 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 315 V C 2.644 178.815 176.094 0.129 0.000 1.047 315 V CA 2.102 64.459 62.300 0.095 0.000 1.035 315 V CB -1.002 30.854 31.823 0.055 0.000 0.658 315 V HN 0.625 nan 8.190 nan 0.000 0.452 316 T N -1.382 113.259 114.554 0.145 0.000 2.821 316 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 316 T C 1.923 176.805 174.700 0.303 0.000 1.046 316 T CA 1.347 63.596 62.100 0.248 0.000 1.139 316 T CB -0.412 68.585 68.868 0.215 0.000 0.871 316 T HN 0.348 nan 8.240 nan 0.000 0.454 317 L N 0.129 121.486 121.223 0.224 0.000 2.042 317 L HA -0.025 4.315 4.340 -0.001 0.000 0.210 317 L C 2.857 179.862 176.870 0.225 0.000 1.076 317 L CA 1.399 56.381 54.840 0.236 0.000 0.749 317 L CB -0.551 41.687 42.059 0.299 0.000 0.893 317 L HN 0.303 nan 8.230 nan 0.000 0.432 318 L N -0.395 120.956 121.223 0.212 0.000 2.044 318 L HA -0.214 4.126 4.340 -0.001 0.000 0.205 318 L C 2.726 179.645 176.870 0.082 0.000 1.075 318 L CA 1.167 56.082 54.840 0.126 0.000 0.747 318 L CB -0.467 41.664 42.059 0.121 0.000 0.903 318 L HN 0.242 nan 8.230 nan 0.000 0.435 319 K N -0.115 120.333 120.400 0.079 0.000 2.044 319 K HA -0.246 4.073 4.320 -0.001 0.000 0.210 319 K C 1.950 178.485 176.600 -0.109 0.000 1.049 319 K CA 2.036 58.297 56.287 -0.043 0.000 0.927 319 K CB -0.188 32.246 32.500 -0.108 0.000 0.713 319 K HN 0.244 nan 8.250 nan 0.000 0.443 320 Y N -1.029 119.316 120.300 0.075 0.000 2.510 320 Y HA 0.172 4.721 4.550 -0.001 0.000 0.273 320 Y C 2.240 178.171 175.900 0.052 0.000 1.119 320 Y CA 0.607 58.749 58.100 0.070 0.000 1.286 320 Y CB 0.331 38.822 38.460 0.051 0.000 1.061 320 Y HN 0.202 nan 8.280 nan 0.000 0.542 321 G N -1.037 107.861 108.800 0.163 0.000 2.595 321 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.213 321 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.213 321 G C 1.703 176.601 174.900 -0.003 0.000 1.141 321 G CA 0.522 45.664 45.100 0.071 0.000 0.806 321 G HN 0.182 nan 8.290 nan 0.000 0.530 322 V N 0.944 120.846 119.914 -0.020 0.000 2.250 322 V HA -0.288 3.832 4.120 -0.001 0.000 0.250 322 V C 2.538 178.465 176.094 -0.277 0.000 1.060 322 V CA 2.498 64.716 62.300 -0.137 0.000 1.030 322 V CB -0.602 31.123 31.823 -0.162 0.000 0.643 322 V HN 0.495 nan 8.190 nan 0.000 0.445 323 H N -0.356 118.603 119.070 -0.185 0.000 2.423 323 H HA -0.089 4.467 4.556 -0.001 0.000 0.297 323 H C 2.316 177.399 175.328 -0.408 0.000 1.075 323 H CA 1.581 57.415 56.048 -0.356 0.000 1.342 323 H CB -0.011 29.635 29.762 -0.193 0.000 1.395 323 H HN 0.541 nan 8.280 nan 0.000 0.530 324 E N 0.055 120.202 120.200 -0.088 0.000 2.150 324 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 324 E C 1.797 178.296 176.600 -0.168 0.000 0.985 324 E CA 0.924 57.270 56.400 -0.090 0.000 0.814 324 E CB 0.067 29.736 29.700 -0.052 0.000 0.752 324 E HN 0.512 nan 8.360 nan 0.000 0.466 325 I N 0.663 121.114 120.570 -0.199 0.000 2.333 325 I HA -0.201 3.968 4.170 -0.001 0.000 0.246 325 I C 2.276 178.239 176.117 -0.256 0.000 1.106 325 I CA 0.735 61.916 61.300 -0.200 0.000 1.411 325 I CB -0.108 37.797 38.000 -0.159 0.000 1.082 325 I HN 0.098 nan 8.210 nan 0.000 0.420 326 I N 0.125 120.462 120.570 -0.387 0.000 2.208 326 I HA -0.343 3.826 4.170 -0.001 0.000 0.245 326 I C 2.282 178.190 176.117 -0.347 0.000 1.097 326 I CA 1.968 62.995 61.300 -0.456 0.000 1.363 326 I CB -0.374 37.199 38.000 -0.710 0.000 1.051 326 I HN 0.213 nan 8.210 nan 0.000 0.413 327 Y N -0.046 120.171 120.300 -0.138 0.000 2.395 327 Y HA -0.150 4.400 4.550 -0.001 0.000 0.293 327 Y C 2.773 178.652 175.900 -0.035 0.000 1.123 327 Y CA 0.636 58.666 58.100 -0.116 0.000 1.227 327 Y CB -0.427 37.907 38.460 -0.210 0.000 1.012 327 Y HN 0.097 nan 8.280 nan 0.000 0.552 328 T N 0.384 114.949 114.554 0.019 0.000 2.701 328 T HA -0.192 4.157 4.350 -0.001 0.000 0.263 328 T C 1.837 176.535 174.700 -0.002 0.000 1.040 328 T CA 1.507 63.592 62.100 -0.026 0.000 1.147 328 T CB -0.266 68.591 68.868 -0.018 0.000 0.865 328 T HN 0.300 nan 8.240 nan 0.000 0.426 329 M N 0.334 119.909 119.600 -0.041 0.000 2.254 329 M HA 0.074 4.554 4.480 -0.001 0.000 0.265 329 M C 2.241 178.533 176.300 -0.014 0.000 1.066 329 M CA 0.871 56.138 55.300 -0.055 0.000 1.123 329 M CB -0.421 32.041 32.600 -0.229 0.000 1.388 329 M HN 0.145 nan 8.290 nan 0.000 0.425 330 L N 0.964 122.185 121.223 -0.004 0.000 2.187 330 L HA -0.111 4.228 4.340 -0.001 0.000 0.213 330 L C 2.462 179.359 176.870 0.045 0.000 1.100 330 L CA 1.807 56.660 54.840 0.021 0.000 0.765 330 L CB -0.639 41.457 42.059 0.061 0.000 0.904 330 L HN 0.207 nan 8.230 nan 0.000 0.437 331 A N -1.538 121.330 122.820 0.080 0.000 1.972 331 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 331 A C 2.368 180.017 177.584 0.108 0.000 1.169 331 A CA 1.771 53.859 52.037 0.084 0.000 0.635 331 A CB -0.811 18.232 19.000 0.072 0.000 0.810 331 A HN 0.530 nan 8.150 nan 0.000 0.446 332 S N -0.067 115.699 115.700 0.111 0.000 2.419 332 S HA -0.055 4.415 4.470 -0.001 0.000 0.233 332 S C 1.355 176.017 174.600 0.103 0.000 1.016 332 S CA 1.295 59.562 58.200 0.112 0.000 0.974 332 S CB -0.320 62.941 63.200 0.102 0.000 0.786 332 S HN 0.575 nan 8.310 nan 0.000 0.492 333 L N 0.078 121.357 121.223 0.093 0.000 2.628 333 L HA 0.338 4.678 4.340 -0.001 0.000 0.229 333 L C 0.190 177.159 176.870 0.166 0.000 1.137 333 L CA 0.088 54.998 54.840 0.117 0.000 0.909 333 L CB -0.496 41.615 42.059 0.086 0.000 1.137 333 L HN 0.247 nan 8.230 nan 0.000 0.470 334 M N 0.619 120.313 119.600 0.156 0.000 2.662 334 M HA 0.397 4.877 4.480 -0.001 0.000 0.310 334 M C -0.831 175.618 176.300 0.247 0.000 1.204 334 M CA -0.594 54.839 55.300 0.221 0.000 0.891 334 M CB 2.272 34.948 32.600 0.127 0.000 1.732 334 M HN 0.034 nan 8.290 nan 0.000 0.467 335 N N -0.293 118.604 118.700 0.329 0.000 2.774 335 N HA 0.337 5.077 4.740 -0.001 0.000 0.264 335 N C -0.360 175.317 175.510 0.278 0.000 1.415 335 N CA -1.131 52.069 53.050 0.250 0.000 0.815 335 N CB 0.550 39.163 38.487 0.209 0.000 1.514 335 N HN 0.635 nan 8.380 nan 0.000 0.523 336 K N -1.387 119.120 120.400 0.179 0.000 2.281 336 K HA -0.105 4.214 4.320 -0.001 0.000 0.203 336 K C -0.379 176.245 176.600 0.040 0.000 1.046 336 K CA 1.547 57.905 56.287 0.119 0.000 0.938 336 K CB -0.207 32.333 32.500 0.067 0.000 0.737 336 K HN 0.446 nan 8.250 nan 0.000 0.458 337 D N 0.397 120.870 120.400 0.122 0.000 2.389 337 D HA 0.149 4.789 4.640 -0.001 0.000 0.206 337 D C 0.768 177.104 176.300 0.061 0.000 1.055 337 D CA 0.764 54.816 54.000 0.086 0.000 0.856 337 D CB 1.148 42.052 40.800 0.174 0.000 0.957 337 D HN 0.447 nan 8.370 nan 0.000 0.509 338 G N -0.319 108.585 108.800 0.173 0.000 2.340 338 G HA2 0.376 4.336 3.960 -0.001 0.000 0.299 338 G HA3 0.376 4.336 3.960 -0.001 0.000 0.299 338 G C -2.099 172.801 174.900 -0.000 0.000 1.291 338 G CA -0.383 44.591 45.100 -0.210 0.000 0.841 338 G HN 0.018 nan 8.290 nan 0.000 0.500 339 V N 0.289 119.977 119.914 -0.377 0.000 2.760 339 V HA 0.682 4.802 4.120 -0.001 0.000 0.309 339 V C -0.214 175.859 176.094 -0.035 0.000 1.077 339 V CA -0.857 61.418 62.300 -0.043 0.000 0.910 339 V CB 1.503 33.324 31.823 -0.003 0.000 1.008 339 V HN 0.812 nan 8.190 nan 0.000 0.424 340 L N 6.739 128.095 121.223 0.223 0.000 2.461 340 L HA 0.465 4.804 4.340 -0.001 0.000 0.272 340 L C 0.108 177.059 176.870 0.135 0.000 1.197 340 L CA 0.249 55.247 54.840 0.263 0.000 0.836 340 L CB 0.919 43.119 42.059 0.235 0.000 1.105 340 L HN 0.723 nan 8.230 nan 0.000 0.477 341 I N -1.462 119.190 120.570 0.136 0.000 3.191 341 I HA 0.406 4.575 4.170 -0.001 0.000 0.313 341 I C 0.204 176.376 176.117 0.092 0.000 1.193 341 I CA -0.961 60.396 61.300 0.094 0.000 0.968 341 I CB 1.939 39.992 38.000 0.088 0.000 1.262 341 I HN 0.543 nan 8.210 nan 0.000 0.456 342 S N 2.659 118.399 115.700 0.067 0.000 3.405 342 S HA -0.186 4.283 4.470 -0.001 0.000 0.373 342 S C 0.664 175.298 174.600 0.057 0.000 0.939 342 S CA 1.387 59.620 58.200 0.056 0.000 1.295 342 S CB -1.354 61.881 63.200 0.059 0.000 0.919 342 S HN 1.014 nan 8.310 nan 0.000 0.535 343 E N -1.117 119.113 120.200 0.050 0.000 2.883 343 E HA -0.298 4.051 4.350 -0.001 0.000 0.271 343 E C 1.055 177.692 176.600 0.062 0.000 1.049 343 E CA 1.413 57.841 56.400 0.047 0.000 0.817 343 E CB -1.946 27.775 29.700 0.035 0.000 1.407 343 E HN 1.954 nan 8.360 nan 0.000 0.434 344 G N -0.243 108.608 108.800 0.084 0.000 2.175 344 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.244 344 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.244 344 G C 0.799 175.764 174.900 0.110 0.000 0.982 344 G CA 0.598 45.760 45.100 0.103 0.000 0.641 344 G HN 0.388 nan 8.290 nan 0.000 0.527 345 Q N -0.145 119.717 119.800 0.103 0.000 2.245 345 Q HA 0.299 4.639 4.340 -0.001 0.000 0.201 345 Q C 1.626 177.724 176.000 0.164 0.000 0.955 345 Q CA 0.938 56.807 55.803 0.110 0.000 0.870 345 Q CB 0.263 29.050 28.738 0.082 0.000 0.945 345 Q HN 0.645 nan 8.270 nan 0.000 0.461 346 G N -0.360 108.551 108.800 0.184 0.000 2.685 346 G HA2 0.548 4.508 3.960 -0.001 0.000 0.298 346 G HA3 0.548 4.508 3.960 -0.001 0.000 0.298 346 G C -1.837 173.244 174.900 0.301 0.000 1.277 346 G CA -0.501 44.747 45.100 0.247 0.000 0.986 346 G HN 0.099 nan 8.290 nan 0.000 0.487 347 F N 0.432 120.444 119.950 0.104 0.000 2.653 347 F HA 0.602 5.129 4.527 -0.001 0.000 0.327 347 F C -0.621 175.239 175.800 0.101 0.000 1.195 347 F CA -0.967 57.089 58.000 0.094 0.000 0.993 347 F CB 2.044 41.081 39.000 0.060 0.000 1.259 347 F HN 0.419 nan 8.300 nan 0.000 0.478 348 M N 6.340 125.779 119.600 -0.269 0.000 2.129 348 M HA 0.335 4.814 4.480 -0.001 0.000 0.348 348 M C -0.110 176.000 176.300 -0.318 0.000 1.116 348 M CA -0.532 54.690 55.300 -0.130 0.000 1.022 348 M CB 1.330 33.972 32.600 0.070 0.000 1.599 348 M HN 0.795 nan 8.290 nan 0.000 0.449 349 T N 1.104 115.590 114.554 -0.112 0.000 2.900 349 T HA 0.173 4.523 4.350 -0.001 0.000 0.307 349 T C 0.971 175.655 174.700 -0.026 0.000 1.065 349 T CA -0.399 61.654 62.100 -0.080 0.000 1.105 349 T CB 1.049 69.981 68.868 0.106 0.000 0.979 349 T HN 0.924 nan 8.240 nan 0.000 0.544 350 R N 0.825 121.198 120.500 -0.211 0.000 2.096 350 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 350 R C 2.067 178.258 176.300 -0.183 0.000 1.127 350 R CA 1.365 57.181 56.100 -0.473 0.000 0.968 350 R CB -0.158 29.543 30.300 -0.998 0.000 0.861 350 R HN 0.758 nan 8.270 nan 0.000 0.440 351 E N 0.101 120.261 120.200 -0.066 0.000 2.077 351 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 351 E C 1.685 178.343 176.600 0.096 0.000 0.989 351 E CA 0.998 57.407 56.400 0.015 0.000 0.800 351 E CB -0.386 29.345 29.700 0.052 0.000 0.746 351 E HN 0.317 nan 8.360 nan 0.000 0.452 352 F N 1.694 121.652 119.950 0.013 0.000 2.069 352 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 352 F C 2.197 178.026 175.800 0.047 0.000 1.113 352 F CA 1.217 59.237 58.000 0.033 0.000 1.214 352 F CB -0.536 38.485 39.000 0.034 0.000 0.978 352 F HN -0.089 nan 8.300 nan 0.000 0.474 353 L N 0.137 121.330 121.223 -0.050 0.000 2.187 353 L HA -0.242 4.098 4.340 -0.001 0.000 0.213 353 L C 2.450 179.296 176.870 -0.041 0.000 1.100 353 L CA 1.674 56.466 54.840 -0.080 0.000 0.765 353 L CB -0.611 41.546 42.059 0.163 0.000 0.904 353 L HN 0.178 nan 8.230 nan 0.000 0.437 354 K N -0.337 120.049 120.400 -0.024 0.000 2.365 354 K HA -0.059 4.261 4.320 -0.001 0.000 0.197 354 K C 1.925 178.511 176.600 -0.022 0.000 1.042 354 K CA 0.970 57.257 56.287 0.000 0.000 0.987 354 K CB 0.223 32.719 32.500 -0.007 0.000 0.779 354 K HN 0.279 nan 8.250 nan 0.000 0.484 355 S N -0.123 115.537 115.700 -0.068 0.000 2.556 355 S HA 0.093 4.563 4.470 -0.001 0.000 0.216 355 S C 1.601 176.143 174.600 -0.096 0.000 0.970 355 S CA -0.300 57.866 58.200 -0.057 0.000 0.912 355 S CB -0.188 62.998 63.200 -0.023 0.000 0.790 355 S HN 0.187 nan 8.310 nan 0.000 0.504 356 L N 0.694 121.830 121.223 -0.145 0.000 1.941 356 L HA -0.001 4.339 4.340 -0.001 0.000 0.224 356 L C 1.481 178.352 176.870 0.003 0.000 1.081 356 L CA 1.521 56.286 54.840 -0.126 0.000 0.784 356 L CB -0.264 41.764 42.059 -0.051 0.000 0.894 356 L HN 0.455 nan 8.230 nan 0.000 0.436 357 R N -2.025 118.528 120.500 0.088 0.000 4.599 357 R HA 0.004 4.344 4.340 -0.001 0.000 0.243 357 R C 0.189 176.545 176.300 0.093 0.000 1.010 357 R CA -0.540 55.624 56.100 0.107 0.000 1.340 357 R CB 0.668 31.068 30.300 0.166 0.000 1.223 357 R HN -0.062 nan 8.270 nan 0.000 0.609 358 K N 1.486 121.900 120.400 0.024 0.000 2.582 358 K HA -0.266 4.054 4.320 -0.001 0.000 0.194 358 K C -1.276 175.268 176.600 -0.093 0.000 0.771 358 K CA 2.634 58.901 56.287 -0.032 0.000 1.030 358 K CB -2.078 30.397 32.500 -0.042 0.000 1.289 358 K HN 0.484 nan 8.250 nan 0.000 0.598 359 P HA 0.028 nan 4.420 nan 0.000 0.213 359 P C 1.692 178.849 177.300 -0.237 0.000 1.176 359 P CA 1.014 63.903 63.100 -0.352 0.000 0.894 359 P CB -0.229 31.080 31.700 -0.652 0.000 0.771 360 F N 0.279 120.301 119.950 0.119 0.000 2.192 360 F HA -0.094 4.433 4.527 -0.001 0.000 0.301 360 F C 2.387 178.322 175.800 0.225 0.000 1.079 360 F CA 1.367 59.536 58.000 0.282 0.000 1.303 360 F CB -1.719 37.330 39.000 0.082 0.000 1.024 360 F HN -0.035 nan 8.300 nan 0.000 0.494 361 G N -0.747 108.191 108.800 0.230 0.000 2.586 361 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.215 361 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.215 361 G C 1.016 175.980 174.900 0.105 0.000 1.128 361 G CA 0.931 46.108 45.100 0.128 0.000 0.774 361 G HN 0.317 nan 8.290 nan 0.000 0.543 362 D N -0.839 119.606 120.400 0.076 0.000 2.433 362 D HA 0.111 4.751 4.640 -0.001 0.000 0.211 362 D C 1.393 177.682 176.300 -0.018 0.000 1.114 362 D CA -0.387 53.604 54.000 -0.015 0.000 0.837 362 D CB 0.119 40.834 40.800 -0.142 0.000 0.984 362 D HN 0.291 nan 8.370 nan 0.000 0.505 363 F N 0.903 120.924 119.950 0.118 0.000 2.146 363 F HA -0.093 4.433 4.527 -0.001 0.000 0.298 363 F C 2.347 178.243 175.800 0.161 0.000 1.096 363 F CA 0.999 59.109 58.000 0.183 0.000 1.275 363 F CB 0.060 39.269 39.000 0.347 0.000 1.008 363 F HN -0.091 nan 8.300 nan 0.000 0.480 364 M N -0.989 118.822 119.600 0.352 0.000 2.486 364 M HA -0.022 4.457 4.480 -0.001 0.000 0.264 364 M C 1.936 178.415 176.300 0.299 0.000 1.125 364 M CA 0.768 56.224 55.300 0.261 0.000 1.144 364 M CB -0.905 31.893 32.600 0.330 0.000 1.353 364 M HN 0.005 nan 8.290 nan 0.000 0.466 365 E N 0.782 121.166 120.200 0.306 0.000 2.086 365 E HA -0.191 4.159 4.350 -0.001 0.000 0.200 365 E C -0.547 176.177 176.600 0.206 0.000 1.012 365 E CA 1.724 58.295 56.400 0.285 0.000 0.812 365 E CB -1.739 28.044 29.700 0.139 0.000 0.743 365 E HN 0.314 nan 8.360 nan 0.000 0.453 366 P HA -0.144 nan 4.420 nan 0.000 0.216 366 P C 1.229 178.555 177.300 0.044 0.000 1.150 366 P CA 1.571 64.695 63.100 0.039 0.000 0.837 366 P CB 0.029 31.703 31.700 -0.043 0.000 0.786 367 K N -1.011 119.368 120.400 -0.034 0.000 2.026 367 K HA -0.103 4.216 4.320 -0.001 0.000 0.208 367 K C 2.023 178.625 176.600 0.004 0.000 1.048 367 K CA 1.511 57.740 56.287 -0.095 0.000 0.929 367 K CB -1.527 30.815 32.500 -0.265 0.000 0.713 367 K HN 0.219 nan 8.250 nan 0.000 0.439 368 F N 2.413 122.415 119.950 0.087 0.000 2.134 368 F HA -0.132 4.395 4.527 -0.001 0.000 0.299 368 F C 2.500 178.350 175.800 0.083 0.000 1.097 368 F CA 1.225 59.274 58.000 0.082 0.000 1.264 368 F CB -0.353 38.684 39.000 0.062 0.000 1.001 368 F HN 0.064 nan 8.300 nan 0.000 0.479 369 E N -0.222 120.143 120.200 0.273 0.000 2.049 369 E HA -0.263 4.087 4.350 -0.001 0.000 0.198 369 E C 2.192 178.907 176.600 0.191 0.000 1.007 369 E CA 1.508 58.023 56.400 0.191 0.000 0.809 369 E CB -0.919 28.873 29.700 0.153 0.000 0.749 369 E HN 0.424 nan 8.360 nan 0.000 0.450 370 F N 1.386 121.374 119.950 0.062 0.000 2.102 370 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 370 F C 2.259 178.127 175.800 0.114 0.000 1.105 370 F CA 1.545 59.582 58.000 0.061 0.000 1.239 370 F CB -0.577 38.419 39.000 -0.006 0.000 0.991 370 F HN -0.026 nan 8.300 nan 0.000 0.474 371 A N 0.110 122.876 122.820 -0.090 0.000 1.908 371 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 371 A C 2.365 179.914 177.584 -0.058 0.000 1.181 371 A CA 2.128 54.083 52.037 -0.137 0.000 0.627 371 A CB -1.486 17.531 19.000 0.029 0.000 0.818 371 A HN 0.319 nan 8.150 nan 0.000 0.445 372 V N -0.181 119.748 119.914 0.026 0.000 2.295 372 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 372 V C 2.520 178.605 176.094 -0.014 0.000 1.049 372 V CA 2.524 64.847 62.300 0.038 0.000 1.024 372 V CB -0.613 31.255 31.823 0.075 0.000 0.648 372 V HN 0.582 nan 8.190 nan 0.000 0.447 373 K N -0.988 119.392 120.400 -0.034 0.000 2.001 373 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 373 K C 2.075 178.616 176.600 -0.098 0.000 1.048 373 K CA 1.775 58.038 56.287 -0.041 0.000 0.932 373 K CB -0.385 32.121 32.500 0.011 0.000 0.715 373 K HN 0.361 nan 8.250 nan 0.000 0.437 374 F N 2.688 122.386 119.950 -0.419 0.000 2.095 374 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 374 F C 1.688 177.331 175.800 -0.261 0.000 1.104 374 F CA 1.482 59.208 58.000 -0.457 0.000 1.232 374 F CB -0.193 38.247 39.000 -0.935 0.000 0.987 374 F HN 0.048 nan 8.300 nan 0.000 0.475 375 N N 0.531 119.183 118.700 -0.080 0.000 2.443 375 N HA -0.123 4.617 4.740 -0.001 0.000 0.184 375 N C 1.832 177.268 175.510 -0.123 0.000 1.037 375 N CA 1.019 54.024 53.050 -0.076 0.000 0.896 375 N CB -0.624 37.869 38.487 0.009 0.000 0.959 375 N HN 0.404 nan 8.380 nan 0.000 0.442 376 A N 0.582 123.324 122.820 -0.131 0.000 2.015 376 A HA -0.026 4.293 4.320 -0.001 0.000 0.219 376 A C 2.097 179.590 177.584 -0.151 0.000 1.163 376 A CA 0.667 52.639 52.037 -0.108 0.000 0.646 376 A CB -0.504 18.447 19.000 -0.082 0.000 0.806 376 A HN 0.256 nan 8.150 nan 0.000 0.448 377 L N -0.899 120.163 121.223 -0.268 0.000 2.362 377 L HA -0.076 4.264 4.340 -0.001 0.000 0.219 377 L C 0.243 176.982 176.870 -0.218 0.000 1.134 377 L CA 0.710 55.368 54.840 -0.304 0.000 0.807 377 L CB -0.760 40.979 42.059 -0.533 0.000 0.927 377 L HN 0.483 nan 8.230 nan 0.000 0.447 378 E N 0.637 120.736 120.200 -0.169 0.000 2.297 378 E HA -0.209 4.140 4.350 -0.001 0.000 0.228 378 E C -0.298 176.299 176.600 -0.005 0.000 1.213 378 E CA 0.028 56.394 56.400 -0.056 0.000 0.712 378 E CB -1.705 27.998 29.700 0.006 0.000 1.202 378 E HN 0.460 nan 8.360 nan 0.000 0.376 379 L N 1.158 122.294 121.223 -0.144 0.000 2.418 379 L HA 0.290 4.630 4.340 -0.001 0.000 0.265 379 L C 0.921 177.787 176.870 -0.006 0.000 1.143 379 L CA -0.324 54.441 54.840 -0.125 0.000 0.809 379 L CB 0.390 42.292 42.059 -0.262 0.000 1.124 379 L HN 0.154 nan 8.230 nan 0.000 0.456 380 D N -1.135 119.280 120.400 0.025 0.000 2.506 380 D HA 0.148 4.787 4.640 -0.001 0.000 0.254 380 D C 0.309 176.599 176.300 -0.016 0.000 1.089 380 D CA -0.665 53.348 54.000 0.022 0.000 1.050 380 D CB 0.725 41.532 40.800 0.012 0.000 1.221 380 D HN 0.338 nan 8.370 nan 0.000 0.589 381 D N -0.402 120.011 120.400 0.021 0.000 2.149 381 D HA -0.201 4.438 4.640 -0.001 0.000 0.194 381 D C 1.947 178.086 176.300 -0.268 0.000 1.001 381 D CA 2.273 56.252 54.000 -0.036 0.000 0.849 381 D CB -0.291 40.726 40.800 0.362 0.000 0.939 381 D HN 0.523 nan 8.370 nan 0.000 0.449 382 S N 0.645 116.132 115.700 -0.356 0.000 2.399 382 S HA -0.142 4.327 4.470 -0.001 0.000 0.231 382 S C 1.478 175.953 174.600 -0.209 0.000 1.022 382 S CA 0.926 58.827 58.200 -0.499 0.000 0.983 382 S CB -0.032 62.718 63.200 -0.751 0.000 0.803 382 S HN 0.106 nan 8.310 nan 0.000 0.480 383 D N 2.072 122.388 120.400 -0.139 0.000 2.103 383 D HA 0.069 4.708 4.640 -0.001 0.000 0.199 383 D C 2.077 178.379 176.300 0.002 0.000 0.978 383 D CA 0.923 54.888 54.000 -0.058 0.000 0.829 383 D CB -0.450 40.300 40.800 -0.083 0.000 0.981 383 D HN 0.359 nan 8.370 nan 0.000 0.464 384 L N 1.133 122.336 121.223 -0.034 0.000 2.042 384 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 384 L C 2.646 179.507 176.870 -0.015 0.000 1.076 384 L CA 1.180 56.056 54.840 0.060 0.000 0.749 384 L CB -0.528 41.551 42.059 0.032 0.000 0.893 384 L HN -0.032 nan 8.230 nan 0.000 0.432 385 A N 0.585 123.217 122.820 -0.313 0.000 1.892 385 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 385 A C 2.203 179.899 177.584 0.186 0.000 1.188 385 A CA 1.989 53.938 52.037 -0.147 0.000 0.631 385 A CB -0.752 18.174 19.000 -0.122 0.000 0.822 385 A HN 0.413 nan 8.150 nan 0.000 0.447 386 I N -2.188 118.479 120.570 0.162 0.000 2.353 386 I HA -0.166 4.004 4.170 -0.001 0.000 0.248 386 I C 2.362 178.636 176.117 0.261 0.000 1.119 386 I CA 1.323 62.751 61.300 0.214 0.000 1.417 386 I CB -0.429 37.672 38.000 0.169 0.000 1.078 386 I HN 0.396 nan 8.210 nan 0.000 0.421 387 F N 1.979 121.998 119.950 0.116 0.000 2.171 387 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 387 F C 2.318 178.201 175.800 0.139 0.000 1.090 387 F CA 1.406 59.486 58.000 0.134 0.000 1.293 387 F CB -0.180 38.904 39.000 0.140 0.000 1.013 387 F HN -0.106 nan 8.300 nan 0.000 0.486 388 I N 0.584 121.175 120.570 0.034 0.000 2.286 388 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 388 I C 2.696 178.853 176.117 0.067 0.000 1.115 388 I CA 1.400 62.678 61.300 -0.038 0.000 1.392 388 I CB -1.995 36.045 38.000 0.067 0.000 1.065 388 I HN 0.232 nan 8.210 nan 0.000 0.418 389 A N 0.563 123.508 122.820 0.208 0.000 1.877 389 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 389 A C 2.537 180.162 177.584 0.069 0.000 1.186 389 A CA 1.682 53.824 52.037 0.174 0.000 0.620 389 A CB -0.970 18.147 19.000 0.194 0.000 0.822 389 A HN 0.226 nan 8.150 nan 0.000 0.443 390 V N 0.509 120.455 119.914 0.052 0.000 2.287 390 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 390 V C 2.441 178.513 176.094 -0.037 0.000 1.053 390 V CA 2.174 64.496 62.300 0.037 0.000 1.027 390 V CB -0.717 31.160 31.823 0.090 0.000 0.646 390 V HN 0.583 nan 8.190 nan 0.000 0.447 391 I N -0.486 119.984 120.570 -0.167 0.000 2.208 391 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 391 I C 2.304 178.390 176.117 -0.051 0.000 1.097 391 I CA 1.895 63.094 61.300 -0.168 0.000 1.363 391 I CB -0.377 37.444 38.000 -0.298 0.000 1.051 391 I HN 0.265 nan 8.210 nan 0.000 0.413 392 I N 0.357 120.913 120.570 -0.023 0.000 2.226 392 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 392 I C 1.196 177.361 176.117 0.080 0.000 1.100 392 I CA 0.968 62.280 61.300 0.020 0.000 1.374 392 I CB -0.137 37.840 38.000 -0.037 0.000 1.057 392 I HN 0.156 nan 8.210 nan 0.000 0.413 393 L N 1.390 122.660 121.223 0.078 0.000 2.727 393 L HA 0.138 4.478 4.340 -0.001 0.000 0.237 393 L C 1.334 178.245 176.870 0.069 0.000 1.370 393 L CA 0.433 55.336 54.840 0.105 0.000 1.248 393 L CB -0.767 41.358 42.059 0.111 0.000 1.556 393 L HN 0.171 nan 8.230 nan 0.000 0.420 394 S N 0.758 116.492 115.700 0.055 0.000 2.354 394 S HA 0.218 4.687 4.470 -0.001 0.000 0.200 394 S C 1.614 176.231 174.600 0.027 0.000 1.055 394 S CA 1.124 59.344 58.200 0.033 0.000 1.077 394 S CB 0.182 63.393 63.200 0.018 0.000 0.992 394 S HN 0.711 nan 8.310 nan 0.000 0.423 395 G N 1.302 110.110 108.800 0.013 0.000 2.284 395 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.201 395 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.201 395 G C 0.317 175.203 174.900 -0.022 0.000 0.998 395 G CA 0.462 45.563 45.100 0.002 0.000 0.651 395 G HN 0.598 nan 8.290 nan 0.000 0.489 396 D N 0.535 120.915 120.400 -0.032 0.000 2.342 396 D HA 0.138 4.778 4.640 -0.001 0.000 0.221 396 D C 0.547 176.784 176.300 -0.105 0.000 1.101 396 D CA -0.363 53.606 54.000 -0.051 0.000 0.837 396 D CB 0.250 41.029 40.800 -0.035 0.000 0.938 396 D HN 0.193 nan 8.370 nan 0.000 0.508 397 R N 1.690 122.112 120.500 -0.131 0.000 2.543 397 R HA 0.281 4.621 4.340 -0.001 0.000 0.277 397 R C -2.363 173.744 176.300 -0.321 0.000 1.074 397 R CA -1.960 53.969 56.100 -0.284 0.000 1.076 397 R CB -0.556 29.611 30.300 -0.222 0.000 0.993 397 R HN 0.057 nan 8.270 nan 0.000 0.459 398 P HA 0.064 nan 4.420 nan 0.000 0.266 398 P C 0.419 177.615 177.300 -0.173 0.000 1.215 398 P CA 0.706 63.617 63.100 -0.315 0.000 0.763 398 P CB 0.500 31.997 31.700 -0.338 0.000 0.806 399 G N 2.622 111.376 108.800 -0.078 0.000 2.149 399 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.235 399 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.235 399 G C -0.134 174.758 174.900 -0.013 0.000 1.018 399 G CA -0.598 44.489 45.100 -0.021 0.000 0.728 399 G HN 0.455 nan 8.290 nan 0.000 0.508 400 L N 0.596 121.800 121.223 -0.032 0.000 2.361 400 L HA 0.313 4.653 4.340 -0.001 0.000 0.278 400 L C 2.167 179.028 176.870 -0.014 0.000 1.113 400 L CA -0.759 54.070 54.840 -0.018 0.000 0.849 400 L CB 0.712 42.756 42.059 -0.025 0.000 1.155 400 L HN 0.145 nan 8.230 nan 0.000 0.452 401 L N 2.615 123.832 121.223 -0.010 0.000 2.017 401 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 401 L C 0.926 177.787 176.870 -0.014 0.000 1.073 401 L CA 1.175 56.008 54.840 -0.011 0.000 0.745 401 L CB -0.262 41.790 42.059 -0.013 0.000 0.894 401 L HN 0.650 nan 8.230 nan 0.000 0.432 402 N N -0.763 117.926 118.700 -0.017 0.000 2.483 402 N HA 0.201 4.940 4.740 -0.001 0.000 0.267 402 N C 0.276 175.778 175.510 -0.014 0.000 0.998 402 N CA -0.068 52.973 53.050 -0.016 0.000 0.918 402 N CB 2.409 40.883 38.487 -0.021 0.000 1.215 402 N HN -0.233 nan 8.380 nan 0.000 0.500 403 V N 3.755 123.664 119.914 -0.009 0.000 2.599 403 V HA -0.020 4.100 4.120 -0.001 0.000 0.245 403 V C 2.400 178.494 176.094 0.001 0.000 1.046 403 V CA 1.012 63.309 62.300 -0.005 0.000 1.065 403 V CB -0.173 31.646 31.823 -0.007 0.000 0.703 403 V HN 0.617 nan 8.190 nan 0.000 0.464 404 K N 0.854 121.254 120.400 0.000 0.000 2.009 404 K HA -0.160 4.159 4.320 -0.001 0.000 0.210 404 K C -0.110 176.494 176.600 0.007 0.000 1.049 404 K CA 2.006 58.296 56.287 0.005 0.000 0.929 404 K CB -1.130 31.371 32.500 0.003 0.000 0.714 404 K HN 0.408 nan 8.250 nan 0.000 0.440 405 P HA -0.173 nan 4.420 nan 0.000 0.216 405 P C 1.527 178.834 177.300 0.012 0.000 1.150 405 P CA 1.429 64.530 63.100 0.002 0.000 0.837 405 P CB -0.126 31.568 31.700 -0.011 0.000 0.786 406 I N 0.274 120.853 120.570 0.013 0.000 2.252 406 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 406 I C 2.508 178.649 176.117 0.041 0.000 1.102 406 I CA 1.489 62.809 61.300 0.032 0.000 1.385 406 I CB -0.717 37.301 38.000 0.029 0.000 1.064 406 I HN -0.027 nan 8.210 nan 0.000 0.414 407 E N 0.712 120.930 120.200 0.031 0.000 2.150 407 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 407 E C 1.581 178.204 176.600 0.040 0.000 0.985 407 E CA 1.046 57.467 56.400 0.035 0.000 0.814 407 E CB -0.073 29.643 29.700 0.027 0.000 0.752 407 E HN 0.447 nan 8.360 nan 0.000 0.466 408 D N 0.713 121.133 120.400 0.033 0.000 2.144 408 D HA -0.105 4.535 4.640 -0.001 0.000 0.200 408 D C 1.947 178.272 176.300 0.042 0.000 0.978 408 D CA 0.819 54.839 54.000 0.033 0.000 0.833 408 D CB -0.038 40.776 40.800 0.023 0.000 0.961 408 D HN 0.209 nan 8.370 nan 0.000 0.470 409 I N 0.425 121.023 120.570 0.047 0.000 2.193 409 I HA -0.214 3.955 4.170 -0.001 0.000 0.240 409 I C 2.563 178.723 176.117 0.071 0.000 1.084 409 I CA 0.761 62.097 61.300 0.059 0.000 1.365 409 I CB -0.303 37.741 38.000 0.072 0.000 1.064 409 I HN -0.037 nan 8.210 nan 0.000 0.410 410 Q N 0.872 120.716 119.800 0.074 0.000 2.181 410 Q HA -0.310 4.030 4.340 -0.001 0.000 0.205 410 Q C 1.721 177.776 176.000 0.092 0.000 0.980 410 Q CA 2.276 58.130 55.803 0.084 0.000 0.862 410 Q CB -0.076 28.707 28.738 0.075 0.000 0.905 410 Q HN 0.469 nan 8.270 nan 0.000 0.429 411 D N -0.025 120.421 120.400 0.077 0.000 2.117 411 D HA -0.195 4.444 4.640 -0.001 0.000 0.197 411 D C 1.675 178.022 176.300 0.078 0.000 0.987 411 D CA 1.545 55.592 54.000 0.078 0.000 0.829 411 D CB -0.255 40.580 40.800 0.059 0.000 0.961 411 D HN 0.201 nan 8.370 nan 0.000 0.460 412 N N -0.650 118.090 118.700 0.067 0.000 2.216 412 N HA -0.039 4.700 4.740 -0.001 0.000 0.183 412 N C 1.848 177.402 175.510 0.074 0.000 1.017 412 N CA 0.753 53.838 53.050 0.059 0.000 0.861 412 N CB -0.168 38.349 38.487 0.049 0.000 0.986 412 N HN 0.274 nan 8.380 nan 0.000 0.428 413 L N -0.109 121.170 121.223 0.093 0.000 2.056 413 L HA -0.087 4.253 4.340 -0.001 0.000 0.207 413 L C 2.205 179.162 176.870 0.144 0.000 1.078 413 L CA 0.700 55.610 54.840 0.116 0.000 0.749 413 L CB -0.444 41.689 42.059 0.124 0.000 0.901 413 L HN 0.188 nan 8.230 nan 0.000 0.433 414 L N -0.642 120.683 121.223 0.170 0.000 2.042 414 L HA -0.275 4.065 4.340 -0.001 0.000 0.210 414 L C 2.740 179.698 176.870 0.147 0.000 1.076 414 L CA 1.367 56.367 54.840 0.266 0.000 0.749 414 L CB -0.454 41.782 42.059 0.295 0.000 0.893 414 L HN 0.364 nan 8.230 nan 0.000 0.432 415 Q N -0.583 119.260 119.800 0.073 0.000 2.084 415 Q HA -0.227 4.113 4.340 -0.001 0.000 0.202 415 Q C 2.297 178.269 176.000 -0.046 0.000 0.978 415 Q CA 1.684 57.478 55.803 -0.015 0.000 0.844 415 Q CB -0.063 28.681 28.738 0.010 0.000 0.898 415 Q HN 0.575 nan 8.270 nan 0.000 0.426 416 A N 0.404 123.232 122.820 0.014 0.000 1.898 416 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 416 A C 1.930 179.517 177.584 0.005 0.000 1.181 416 A CA 1.051 53.098 52.037 0.018 0.000 0.620 416 A CB -0.618 18.419 19.000 0.062 0.000 0.819 416 A HN 0.430 nan 8.150 nan 0.000 0.442 417 L N 0.333 121.585 121.223 0.049 0.000 2.017 417 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 417 L C 2.281 179.093 176.870 -0.096 0.000 1.073 417 L CA 2.774 57.660 54.840 0.077 0.000 0.745 417 L CB -0.723 41.504 42.059 0.281 0.000 0.894 417 L HN 0.622 nan 8.230 nan 0.000 0.432 418 E N -0.858 119.105 120.200 -0.396 0.000 2.058 418 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 418 E C 2.178 178.574 176.600 -0.340 0.000 0.997 418 E CA 1.721 57.660 56.400 -0.768 0.000 0.801 418 E CB -0.309 28.751 29.700 -1.067 0.000 0.746 418 E HN 0.430 nan 8.360 nan 0.000 0.450 419 L N 1.216 122.315 121.223 -0.207 0.000 2.056 419 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 419 L C 2.433 179.258 176.870 -0.074 0.000 1.078 419 L CA 2.053 56.823 54.840 -0.116 0.000 0.749 419 L CB -0.919 41.096 42.059 -0.073 0.000 0.901 419 L HN 0.201 nan 8.230 nan 0.000 0.433 420 Q N -0.151 119.615 119.800 -0.057 0.000 2.030 420 Q HA -0.201 4.139 4.340 -0.001 0.000 0.204 420 Q C 2.106 178.100 176.000 -0.010 0.000 0.986 420 Q CA 2.373 58.161 55.803 -0.026 0.000 0.843 420 Q CB -0.647 28.085 28.738 -0.010 0.000 0.904 420 Q HN 0.615 nan 8.270 nan 0.000 0.420 421 L N 0.390 121.594 121.223 -0.032 0.000 2.131 421 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 421 L C 2.643 179.526 176.870 0.021 0.000 1.092 421 L CA 1.630 56.456 54.840 -0.022 0.000 0.759 421 L CB -0.710 41.316 42.059 -0.055 0.000 0.903 421 L HN 0.311 nan 8.230 nan 0.000 0.435 422 K N 1.135 121.519 120.400 -0.026 0.000 2.001 422 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 422 K C 2.137 178.738 176.600 0.001 0.000 1.048 422 K CA 1.402 57.678 56.287 -0.018 0.000 0.932 422 K CB -0.089 32.380 32.500 -0.052 0.000 0.715 422 K HN 0.253 nan 8.250 nan 0.000 0.437 423 L N 0.873 122.092 121.223 -0.007 0.000 2.109 423 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 423 L C 2.341 179.207 176.870 -0.007 0.000 1.086 423 L CA 1.098 55.931 54.840 -0.011 0.000 0.760 423 L CB -0.438 41.610 42.059 -0.018 0.000 0.910 423 L HN 0.286 nan 8.230 nan 0.000 0.437 424 N N -0.912 117.809 118.700 0.034 0.000 2.376 424 N HA -0.095 4.644 4.740 -0.001 0.000 0.177 424 N C 0.214 175.690 175.510 -0.056 0.000 1.024 424 N CA 0.856 53.926 53.050 0.032 0.000 0.893 424 N CB 0.197 38.768 38.487 0.140 0.000 0.980 424 N HN 0.295 nan 8.380 nan 0.000 0.439 425 H N -1.349 117.688 119.070 -0.054 0.000 2.386 425 H HA 0.327 4.883 4.556 -0.001 0.000 0.232 425 H C -1.834 173.469 175.328 -0.041 0.000 1.416 425 H CA -1.663 54.355 56.048 -0.050 0.000 1.285 425 H CB 1.264 30.992 29.762 -0.057 0.000 1.625 425 H HN 0.161 nan 8.280 nan 0.000 0.521 426 P HA -0.214 nan 4.420 nan 0.000 0.215 426 P C 0.810 178.116 177.300 0.010 0.000 1.163 426 P CA 1.560 64.662 63.100 0.005 0.000 0.894 426 P CB 0.430 32.118 31.700 -0.020 0.000 0.791 427 E N -1.051 119.151 120.200 0.003 0.000 2.476 427 E HA 0.062 4.411 4.350 -0.001 0.000 0.191 427 E C 0.325 176.934 176.600 0.017 0.000 1.064 427 E CA 0.074 56.476 56.400 0.003 0.000 0.866 427 E CB -0.122 29.572 29.700 -0.010 0.000 0.952 427 E HN 0.046 nan 8.360 nan 0.000 0.492 428 S N 1.383 117.108 115.700 0.042 0.000 2.543 428 S HA 0.123 4.593 4.470 -0.001 0.000 0.299 428 S C -0.155 174.459 174.600 0.024 0.000 1.125 428 S CA -0.411 57.813 58.200 0.041 0.000 1.098 428 S CB 0.565 63.815 63.200 0.084 0.000 1.063 428 S HN 0.041 nan 8.310 nan 0.000 0.493 429 S N 3.708 119.416 115.700 0.013 0.000 2.544 429 S HA 0.056 4.525 4.470 -0.001 0.000 0.290 429 S C 0.582 175.191 174.600 0.014 0.000 1.276 429 S CA 0.255 58.463 58.200 0.013 0.000 1.075 429 S CB -0.021 63.184 63.200 0.009 0.000 0.849 429 S HN 0.822 nan 8.310 nan 0.000 0.494 430 Q N 1.585 121.404 119.800 0.030 0.000 2.435 430 Q HA -0.220 4.119 4.340 -0.001 0.000 0.286 430 Q C 0.592 176.612 176.000 0.034 0.000 1.229 430 Q CA 0.540 56.371 55.803 0.047 0.000 0.884 430 Q CB -1.929 26.828 28.738 0.032 0.000 1.245 430 Q HN 0.773 nan 8.270 nan 0.000 0.488 431 L N -0.760 120.475 121.223 0.020 0.000 2.083 431 L HA -0.110 4.230 4.340 -0.001 0.000 0.209 431 L C 1.796 178.670 176.870 0.007 0.000 1.083 431 L CA 2.073 56.890 54.840 -0.038 0.000 0.752 431 L CB -0.525 41.472 42.059 -0.103 0.000 0.899 431 L HN 0.371 nan 8.230 nan 0.000 0.433 432 F N 0.540 120.435 119.950 -0.091 0.000 2.046 432 F HA -0.250 4.276 4.527 -0.001 0.000 0.297 432 F C 2.368 178.145 175.800 -0.039 0.000 1.123 432 F CA 1.767 59.729 58.000 -0.063 0.000 1.199 432 F CB -0.996 37.988 39.000 -0.027 0.000 0.972 432 F HN 0.156 nan 8.300 nan 0.000 0.474 433 A N 0.146 122.934 122.820 -0.053 0.000 1.902 433 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 433 A C 2.266 179.774 177.584 -0.127 0.000 1.181 433 A CA 1.927 53.872 52.037 -0.154 0.000 0.623 433 A CB -0.715 18.264 19.000 -0.035 0.000 0.818 433 A HN 0.497 nan 8.150 nan 0.000 0.443 434 K N -0.910 119.440 120.400 -0.083 0.000 2.057 434 K HA -0.114 4.206 4.320 -0.001 0.000 0.207 434 K C 1.925 178.461 176.600 -0.107 0.000 1.049 434 K CA 1.379 57.618 56.287 -0.080 0.000 0.931 434 K CB -0.377 32.074 32.500 -0.081 0.000 0.714 434 K HN 0.411 nan 8.250 nan 0.000 0.440 435 L N 1.538 122.656 121.223 -0.174 0.000 2.056 435 L HA -0.104 4.236 4.340 -0.001 0.000 0.207 435 L C 1.859 178.644 176.870 -0.140 0.000 1.078 435 L CA 1.462 56.151 54.840 -0.252 0.000 0.749 435 L CB -0.386 41.434 42.059 -0.397 0.000 0.901 435 L HN 0.113 nan 8.230 nan 0.000 0.433 436 L N -0.755 120.377 121.223 -0.152 0.000 2.079 436 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 436 L C 2.620 179.512 176.870 0.036 0.000 1.081 436 L CA 1.437 56.248 54.840 -0.048 0.000 0.752 436 L CB -0.701 41.210 42.059 -0.247 0.000 0.896 436 L HN 0.430 nan 8.230 nan 0.000 0.433 437 Q N -0.309 119.493 119.800 0.003 0.000 2.224 437 Q HA -0.158 4.182 4.340 -0.001 0.000 0.203 437 Q C 1.971 178.037 176.000 0.110 0.000 0.970 437 Q CA 0.710 56.538 55.803 0.041 0.000 0.865 437 Q CB -0.068 28.681 28.738 0.019 0.000 0.922 437 Q HN 0.320 nan 8.270 nan 0.000 0.445 438 K N 0.738 121.242 120.400 0.173 0.000 2.280 438 K HA -0.058 4.261 4.320 -0.001 0.000 0.202 438 K C 1.761 178.526 176.600 0.274 0.000 1.047 438 K CA 0.927 57.401 56.287 0.312 0.000 0.942 438 K CB -0.148 32.660 32.500 0.513 0.000 0.739 438 K HN 0.372 nan 8.250 nan 0.000 0.457 439 M N -0.213 119.528 119.600 0.236 0.000 2.346 439 M HA -0.157 4.323 4.480 -0.001 0.000 0.263 439 M C 2.148 178.490 176.300 0.070 0.000 1.064 439 M CA 1.439 56.835 55.300 0.159 0.000 1.083 439 M CB -0.442 32.245 32.600 0.144 0.000 1.399 439 M HN 0.052 nan 8.290 nan 0.000 0.435 440 T N -0.014 114.583 114.554 0.073 0.000 2.904 440 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 440 T C 0.920 175.631 174.700 0.019 0.000 1.059 440 T CA 1.723 63.847 62.100 0.040 0.000 1.137 440 T CB -0.159 68.735 68.868 0.043 0.000 0.879 440 T HN 0.357 nan 8.240 nan 0.000 0.467 441 D N 0.862 121.285 120.400 0.039 0.000 2.144 441 D HA 0.031 4.670 4.640 -0.001 0.000 0.200 441 D C 2.079 178.261 176.300 -0.198 0.000 0.978 441 D CA 0.738 54.736 54.000 -0.003 0.000 0.833 441 D CB -0.245 40.661 40.800 0.177 0.000 0.961 441 D HN 0.352 nan 8.370 nan 0.000 0.470 442 L N 0.397 121.455 121.223 -0.276 0.000 2.017 442 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 442 L C 2.504 179.299 176.870 -0.125 0.000 1.073 442 L CA 0.959 55.601 54.840 -0.330 0.000 0.745 442 L CB -0.281 41.635 42.059 -0.239 0.000 0.894 442 L HN -0.002 nan 8.230 nan 0.000 0.432 443 R N 0.227 120.694 120.500 -0.056 0.000 2.096 443 R HA -0.203 4.136 4.340 -0.001 0.000 0.240 443 R C 2.167 178.455 176.300 -0.021 0.000 1.139 443 R CA 1.576 57.669 56.100 -0.011 0.000 0.952 443 R CB -0.822 29.480 30.300 0.004 0.000 0.854 443 R HN 0.559 nan 8.270 nan 0.000 0.436 444 Q N -0.132 119.644 119.800 -0.040 0.000 2.124 444 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 444 Q C 2.116 178.076 176.000 -0.067 0.000 0.977 444 Q CA 0.883 56.661 55.803 -0.042 0.000 0.850 444 Q CB -0.070 28.648 28.738 -0.034 0.000 0.901 444 Q HN 0.225 nan 8.270 nan 0.000 0.429 445 I N 0.202 120.702 120.570 -0.116 0.000 2.142 445 I HA -0.231 3.938 4.170 -0.001 0.000 0.240 445 I C 2.370 178.429 176.117 -0.097 0.000 1.078 445 I CA 1.156 62.345 61.300 -0.185 0.000 1.343 445 I CB -1.277 36.505 38.000 -0.363 0.000 1.046 445 I HN 0.061 nan 8.210 nan 0.000 0.405 446 V N 0.938 120.862 119.914 0.017 0.000 2.282 446 V HA -0.311 3.808 4.120 -0.001 0.000 0.249 446 V C 2.595 178.712 176.094 0.039 0.000 1.057 446 V CA 2.505 64.874 62.300 0.115 0.000 1.032 446 V CB -1.347 30.542 31.823 0.110 0.000 0.645 446 V HN 0.449 nan 8.190 nan 0.000 0.447 447 T N -0.401 114.153 114.554 -0.000 0.000 2.652 447 T HA -0.231 4.118 4.350 -0.001 0.000 0.267 447 T C 1.814 176.482 174.700 -0.052 0.000 1.039 447 T CA 1.844 63.928 62.100 -0.027 0.000 1.153 447 T CB -0.325 68.529 68.868 -0.023 0.000 0.863 447 T HN 0.600 nan 8.240 nan 0.000 0.428 448 E N -0.020 120.147 120.200 -0.055 0.000 2.085 448 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 448 E C 2.125 178.660 176.600 -0.108 0.000 0.994 448 E CA 1.406 57.751 56.400 -0.091 0.000 0.801 448 E CB -0.229 29.414 29.700 -0.095 0.000 0.743 448 E HN 0.606 nan 8.360 nan 0.000 0.453 449 H N 0.498 119.488 119.070 -0.133 0.000 2.290 449 H HA -0.128 4.427 4.556 -0.001 0.000 0.298 449 H C 1.982 177.247 175.328 -0.106 0.000 1.087 449 H CA 1.957 57.964 56.048 -0.069 0.000 1.291 449 H CB -0.203 29.581 29.762 0.037 0.000 1.369 449 H HN -0.052 nan 8.280 nan 0.000 0.492 450 V N 0.960 120.775 119.914 -0.164 0.000 2.255 450 V HA -0.324 3.795 4.120 -0.001 0.000 0.247 450 V C 2.380 178.328 176.094 -0.244 0.000 1.051 450 V CA 2.329 64.439 62.300 -0.317 0.000 1.018 450 V CB -0.709 30.967 31.823 -0.245 0.000 0.641 450 V HN 0.569 nan 8.190 nan 0.000 0.445 451 Q N -0.572 119.121 119.800 -0.179 0.000 2.135 451 Q HA -0.214 4.125 4.340 -0.001 0.000 0.204 451 Q C 2.350 178.231 176.000 -0.198 0.000 0.981 451 Q CA 1.671 57.379 55.803 -0.157 0.000 0.856 451 Q CB -0.307 28.351 28.738 -0.133 0.000 0.902 451 Q HN 0.558 nan 8.270 nan 0.000 0.425 452 L N 0.430 121.483 121.223 -0.283 0.000 2.046 452 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 452 L C 2.161 178.913 176.870 -0.197 0.000 1.077 452 L CA 0.666 55.270 54.840 -0.393 0.000 0.747 452 L CB -0.132 41.433 42.059 -0.824 0.000 0.896 452 L HN 0.314 nan 8.230 nan 0.000 0.432 453 L N -0.685 120.466 121.223 -0.119 0.000 2.017 453 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 453 L C 2.717 179.580 176.870 -0.012 0.000 1.073 453 L CA 1.621 56.474 54.840 0.022 0.000 0.745 453 L CB -1.462 40.566 42.059 -0.052 0.000 0.894 453 L HN 0.402 nan 8.230 nan 0.000 0.432 454 Q N -0.421 119.341 119.800 -0.062 0.000 2.133 454 Q HA -0.191 4.149 4.340 -0.001 0.000 0.208 454 Q C 2.375 178.344 176.000 -0.052 0.000 0.991 454 Q CA 1.362 57.140 55.803 -0.042 0.000 0.867 454 Q CB -0.636 28.067 28.738 -0.058 0.000 0.911 454 Q HN 0.370 nan 8.270 nan 0.000 0.417 455 V N 1.213 121.072 119.914 -0.093 0.000 2.261 455 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 455 V C 2.312 178.340 176.094 -0.110 0.000 1.047 455 V CA 1.342 63.575 62.300 -0.113 0.000 1.015 455 V CB -0.529 31.194 31.823 -0.168 0.000 0.642 455 V HN 0.264 nan 8.190 nan 0.000 0.446 456 I N 0.419 120.918 120.570 -0.119 0.000 2.286 456 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 456 I C 2.403 178.499 176.117 -0.036 0.000 1.115 456 I CA 1.747 62.968 61.300 -0.133 0.000 1.392 456 I CB -1.413 36.490 38.000 -0.162 0.000 1.065 456 I HN 0.424 nan 8.210 nan 0.000 0.418 457 K N 1.590 121.994 120.400 0.005 0.000 2.103 457 K HA -0.200 4.119 4.320 -0.001 0.000 0.207 457 K C 2.017 178.627 176.600 0.017 0.000 1.048 457 K CA 1.566 57.875 56.287 0.037 0.000 0.930 457 K CB 0.093 32.623 32.500 0.050 0.000 0.716 457 K HN 0.276 nan 8.250 nan 0.000 0.444 458 K N -0.804 119.591 120.400 -0.009 0.000 2.211 458 K HA -0.034 4.286 4.320 -0.001 0.000 0.201 458 K C 2.102 178.691 176.600 -0.017 0.000 1.052 458 K CA 1.257 57.537 56.287 -0.012 0.000 0.973 458 K CB 0.142 32.628 32.500 -0.023 0.000 0.766 458 K HN 0.116 nan 8.250 nan 0.000 0.466 459 T N 0.688 115.220 114.554 -0.036 0.000 2.978 459 T HA -0.025 4.325 4.350 -0.001 0.000 0.262 459 T C 0.270 174.966 174.700 -0.007 0.000 1.063 459 T CA 0.768 62.846 62.100 -0.037 0.000 1.140 459 T CB 0.201 69.020 68.868 -0.081 0.000 0.886 459 T HN -0.025 nan 8.240 nan 0.000 0.470 460 E N 2.291 122.496 120.200 0.008 0.000 2.751 460 E HA 0.198 4.548 4.350 -0.001 0.000 0.219 460 E C 1.033 177.666 176.600 0.054 0.000 1.060 460 E CA -0.092 56.339 56.400 0.051 0.000 0.893 460 E CB 0.743 30.505 29.700 0.102 0.000 1.300 460 E HN 0.562 nan 8.360 nan 0.000 0.433 461 T N -1.813 112.766 114.554 0.040 0.000 3.007 461 T HA -0.151 4.198 4.350 -0.001 0.000 0.270 461 T C 1.011 175.740 174.700 0.047 0.000 1.107 461 T CA 1.079 63.203 62.100 0.040 0.000 1.118 461 T CB 0.022 68.906 68.868 0.028 0.000 0.889 461 T HN 0.244 nan 8.240 nan 0.000 0.506 462 D N 0.056 120.487 120.400 0.051 0.000 2.348 462 D HA 0.074 4.713 4.640 -0.001 0.000 0.211 462 D C 0.938 177.277 176.300 0.066 0.000 0.998 462 D CA -0.174 53.856 54.000 0.050 0.000 0.873 462 D CB -0.238 40.587 40.800 0.041 0.000 0.925 462 D HN 0.431 nan 8.370 nan 0.000 0.524 463 M N 2.049 121.702 119.600 0.088 0.000 2.211 463 M HA 0.164 4.644 4.480 -0.001 0.000 0.356 463 M C -0.472 175.909 176.300 0.134 0.000 1.216 463 M CA -0.244 55.128 55.300 0.120 0.000 1.134 463 M CB 1.065 33.761 32.600 0.161 0.000 1.564 463 M HN -0.078 nan 8.290 nan 0.000 0.463 464 S N 5.027 120.816 115.700 0.149 0.000 2.549 464 S HA 0.718 5.187 4.470 -0.001 0.000 0.297 464 S C -0.895 173.829 174.600 0.206 0.000 1.115 464 S CA -1.071 57.219 58.200 0.149 0.000 1.059 464 S CB 1.928 65.198 63.200 0.118 0.000 1.046 464 S HN 0.725 nan 8.310 nan 0.000 0.506 465 L N 2.485 123.810 121.223 0.169 0.000 2.329 465 L HA 0.459 4.798 4.340 -0.001 0.000 0.279 465 L C -0.228 176.692 176.870 0.083 0.000 1.014 465 L CA -0.499 54.445 54.840 0.173 0.000 0.814 465 L CB 1.232 43.400 42.059 0.181 0.000 1.257 465 L HN 0.974 nan 8.230 nan 0.000 0.424 466 H N 5.958 124.967 119.070 -0.103 0.000 3.034 466 H HA 0.102 4.658 4.556 -0.001 0.000 0.324 466 H C -1.942 173.266 175.328 -0.200 0.000 1.015 466 H CA -1.091 54.800 56.048 -0.261 0.000 1.429 466 H CB 1.256 30.689 29.762 -0.547 0.000 1.429 466 H HN 0.510 nan 8.280 nan 0.000 0.585 467 P HA -0.210 nan 4.420 nan 0.000 0.216 467 P C 2.041 179.363 177.300 0.037 0.000 1.150 467 P CA 0.641 63.749 63.100 0.014 0.000 0.843 467 P CB 0.301 31.975 31.700 -0.043 0.000 0.787 468 L N -1.077 120.247 121.223 0.168 0.000 2.012 468 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 468 L C 1.910 178.660 176.870 -0.199 0.000 1.073 468 L CA 2.136 56.936 54.840 -0.067 0.000 0.748 468 L CB -1.259 40.667 42.059 -0.221 0.000 0.891 468 L HN -0.010 nan 8.230 nan 0.000 0.431 469 L N -0.147 120.902 121.223 -0.290 0.000 2.093 469 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 469 L C 2.694 179.113 176.870 -0.752 0.000 1.085 469 L CA 1.470 56.002 54.840 -0.514 0.000 0.755 469 L CB -0.944 40.833 42.059 -0.470 0.000 0.904 469 L HN 0.383 nan 8.230 nan 0.000 0.435 470 Q N -0.731 118.840 119.800 -0.382 0.000 2.084 470 Q HA -0.259 4.081 4.340 -0.001 0.000 0.202 470 Q C 2.076 177.994 176.000 -0.137 0.000 0.978 470 Q CA 1.618 57.287 55.803 -0.223 0.000 0.844 470 Q CB 0.116 28.816 28.738 -0.063 0.000 0.898 470 Q HN 0.371 nan 8.270 nan 0.000 0.426 471 E N 0.403 120.532 120.200 -0.119 0.000 2.150 471 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 471 E C 1.583 178.137 176.600 -0.076 0.000 0.985 471 E CA 1.074 57.433 56.400 -0.068 0.000 0.814 471 E CB -0.158 29.510 29.700 -0.053 0.000 0.752 471 E HN 0.473 nan 8.360 nan 0.000 0.466 472 I N -0.399 120.096 120.570 -0.125 0.000 2.353 472 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 472 I C 1.702 177.830 176.117 0.018 0.000 1.119 472 I CA 0.897 62.150 61.300 -0.078 0.000 1.417 472 I CB -0.281 37.706 38.000 -0.021 0.000 1.078 472 I HN 0.201 nan 8.210 nan 0.000 0.421 473 Y N 0.669 120.930 120.300 -0.065 0.000 2.352 473 Y HA -0.148 4.402 4.550 -0.001 0.000 0.292 473 Y C 1.411 177.272 175.900 -0.066 0.000 1.136 473 Y CA -0.350 57.705 58.100 -0.075 0.000 1.227 473 Y CB -0.158 38.289 38.460 -0.021 0.000 0.991 473 Y HN -0.034 nan 8.280 nan 0.000 0.545 474 K N 2.346 122.804 120.400 0.097 0.000 2.320 474 K HA -0.135 4.185 4.320 -0.001 0.000 0.273 474 K C -0.427 176.192 176.600 0.031 0.000 1.146 474 K CA 0.660 56.978 56.287 0.052 0.000 1.144 474 K CB -0.766 31.750 32.500 0.027 0.000 0.878 474 K HN 0.250 nan 8.250 nan 0.000 0.458 475 D N 1.500 121.930 120.400 0.051 0.000 3.077 475 D HA -0.236 4.403 4.640 -0.001 0.000 0.212 475 D C 0.224 176.583 176.300 0.098 0.000 1.125 475 D CA 0.809 54.853 54.000 0.074 0.000 0.970 475 D CB -1.503 39.357 40.800 0.101 0.000 1.110 475 D HN 0.475 nan 8.370 nan 0.000 0.419 476 L N 0.000 121.242 121.223 0.032 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.857 54.840 0.028 0.000 0.813 476 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502