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 2q59_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDXXXXXX XXXXXXXXKE VAIRIFQGXQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKD 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.601 176.600 0.001 0.000 1.382 207 E CA 0.000 56.401 56.400 0.002 0.000 0.976 207 E CB 0.000 29.702 29.700 0.003 0.000 0.812 208 S N 1.197 116.896 115.700 -0.002 0.000 2.374 208 S HA -0.176 4.290 4.470 -0.007 0.000 0.227 208 S C 1.915 176.515 174.600 -0.001 0.000 1.037 208 S CA 1.735 59.932 58.200 -0.005 0.000 1.024 208 S CB -0.220 62.976 63.200 -0.008 0.000 0.861 208 S HN 0.453 nan 8.310 nan 0.000 0.456 209 A N 1.798 124.619 122.820 0.002 0.000 1.902 209 A HA -0.170 4.145 4.320 -0.007 0.000 0.217 209 A C 1.821 179.411 177.584 0.010 0.000 1.181 209 A CA 1.714 53.755 52.037 0.006 0.000 0.623 209 A CB -0.652 18.351 19.000 0.005 0.000 0.818 209 A HN 0.424 nan 8.150 nan 0.000 0.443 210 D N 0.056 120.460 120.400 0.008 0.000 2.144 210 D HA -0.112 4.524 4.640 -0.007 0.000 0.199 210 D C 1.909 178.218 176.300 0.015 0.000 0.984 210 D CA 1.146 55.152 54.000 0.009 0.000 0.834 210 D CB -0.232 40.571 40.800 0.005 0.000 0.955 210 D HN 0.478 nan 8.370 nan 0.000 0.465 211 L N 0.480 121.711 121.223 0.013 0.000 2.156 211 L HA -0.063 4.272 4.340 -0.007 0.000 0.208 211 L C 2.474 179.357 176.870 0.023 0.000 1.095 211 L CA 0.564 55.414 54.840 0.016 0.000 0.770 211 L CB -0.110 41.950 42.059 0.003 0.000 0.914 211 L HN -0.134 nan 8.230 nan 0.000 0.439 212 R N 0.355 120.866 120.500 0.018 0.000 2.090 212 R HA 0.015 4.350 4.340 -0.007 0.000 0.228 212 R C 2.313 178.641 176.300 0.046 0.000 1.110 212 R CA 1.307 57.421 56.100 0.024 0.000 0.973 212 R CB -0.948 29.360 30.300 0.014 0.000 0.869 212 R HN 0.294 nan 8.270 nan 0.000 0.440 213 A N 1.147 123.994 122.820 0.045 0.000 1.930 213 A HA -0.119 4.197 4.320 -0.007 0.000 0.217 213 A C 2.150 179.790 177.584 0.093 0.000 1.175 213 A CA 1.030 53.104 52.037 0.061 0.000 0.627 213 A CB -0.459 18.563 19.000 0.038 0.000 0.815 213 A HN 0.206 nan 8.150 nan 0.000 0.443 214 L N -0.203 121.067 121.223 0.077 0.000 2.056 214 L HA -0.021 4.315 4.340 -0.007 0.000 0.207 214 L C 2.642 179.608 176.870 0.161 0.000 1.078 214 L CA 2.139 57.043 54.840 0.107 0.000 0.749 214 L CB -0.855 41.246 42.059 0.069 0.000 0.901 214 L HN 0.327 nan 8.230 nan 0.000 0.433 215 A N -0.720 122.171 122.820 0.118 0.000 1.908 215 A HA -0.183 4.133 4.320 -0.007 0.000 0.218 215 A C 2.211 179.889 177.584 0.158 0.000 1.181 215 A CA 1.713 53.820 52.037 0.116 0.000 0.627 215 A CB -0.472 18.563 19.000 0.058 0.000 0.818 215 A HN 0.371 nan 8.150 nan 0.000 0.445 216 K N -0.788 119.706 120.400 0.156 0.000 2.103 216 K HA -0.086 4.230 4.320 -0.007 0.000 0.204 216 K C 1.834 178.554 176.600 0.200 0.000 1.052 216 K CA 1.699 58.098 56.287 0.186 0.000 0.945 216 K CB -0.893 31.692 32.500 0.141 0.000 0.722 216 K HN 0.809 nan 8.250 nan 0.000 0.443 217 H N 0.849 119.983 119.070 0.107 0.000 2.352 217 H HA -0.008 4.544 4.556 -0.006 0.000 0.299 217 H C 1.856 177.261 175.328 0.129 0.000 1.097 217 H CA 1.798 57.900 56.048 0.090 0.000 1.311 217 H CB -0.150 29.646 29.762 0.056 0.000 1.377 217 H HN 0.025 nan 8.280 nan 0.000 0.504 218 L N -0.914 120.388 121.223 0.132 0.000 2.109 218 L HA -0.150 4.186 4.340 -0.007 0.000 0.207 218 L C 2.246 179.301 176.870 0.308 0.000 1.086 218 L CA 1.163 56.113 54.840 0.184 0.000 0.760 218 L CB -0.544 41.691 42.059 0.293 0.000 0.910 218 L HN 0.339 nan 8.230 nan 0.000 0.437 219 Y N 1.153 121.520 120.300 0.111 0.000 2.181 219 Y HA -0.304 4.240 4.550 -0.010 0.000 0.288 219 Y C 2.232 178.217 175.900 0.142 0.000 1.146 219 Y CA 1.723 59.875 58.100 0.087 0.000 1.164 219 Y CB -0.454 38.019 38.460 0.022 0.000 0.982 219 Y HN 0.279 nan 8.280 nan 0.000 0.515 220 D N -1.117 119.269 120.400 -0.024 0.000 2.104 220 D HA -0.215 4.420 4.640 -0.007 0.000 0.194 220 D C 2.440 178.697 176.300 -0.071 0.000 0.994 220 D CA 1.840 55.767 54.000 -0.122 0.000 0.830 220 D CB -0.375 40.381 40.800 -0.073 0.000 0.959 220 D HN 0.304 nan 8.370 nan 0.000 0.452 221 S N -1.822 113.855 115.700 -0.039 0.000 2.383 221 S HA -0.203 4.262 4.470 -0.007 0.000 0.227 221 S C 1.944 176.674 174.600 0.217 0.000 1.026 221 S CA 0.999 59.211 58.200 0.019 0.000 0.981 221 S CB -0.714 62.432 63.200 -0.090 0.000 0.818 221 S HN 0.524 nan 8.310 nan 0.000 0.472 222 Y N 1.887 122.327 120.300 0.234 0.000 2.097 222 Y HA -0.132 4.414 4.550 -0.008 0.000 0.282 222 Y C 1.947 177.910 175.900 0.104 0.000 1.152 222 Y CA 1.916 60.130 58.100 0.191 0.000 1.136 222 Y CB -0.288 38.291 38.460 0.197 0.000 0.975 222 Y HN 0.238 nan 8.280 nan 0.000 0.498 223 I N 0.856 121.541 120.570 0.192 0.000 2.264 223 I HA -0.285 3.881 4.170 -0.007 0.000 0.248 223 I C 2.061 178.140 176.117 -0.063 0.000 1.111 223 I CA 1.631 62.941 61.300 0.016 0.000 1.382 223 I CB -1.222 36.691 38.000 -0.144 0.000 1.060 223 I HN 0.327 nan 8.210 nan 0.000 0.418 224 K N 0.134 120.486 120.400 -0.080 0.000 2.228 224 K HA -0.000 4.315 4.320 -0.007 0.000 0.202 224 K C 2.167 178.657 176.600 -0.183 0.000 1.051 224 K CA 0.999 57.220 56.287 -0.109 0.000 0.960 224 K CB 0.082 32.528 32.500 -0.090 0.000 0.743 224 K HN 0.162 nan 8.250 nan 0.000 0.458 225 S N 0.012 115.530 115.700 -0.304 0.000 2.456 225 S HA 0.128 4.593 4.470 -0.007 0.000 0.224 225 S C 0.002 174.146 174.600 -0.761 0.000 1.035 225 S CA 0.322 58.164 58.200 -0.596 0.000 0.940 225 S CB 0.192 62.871 63.200 -0.869 0.000 0.799 225 S HN 0.055 nan 8.310 nan 0.000 0.508 226 F N 2.425 122.206 119.950 -0.282 0.000 2.382 226 F HA 0.401 4.923 4.527 -0.008 0.000 0.361 226 F C -1.747 173.919 175.800 -0.225 0.000 1.109 226 F CA -2.495 55.309 58.000 -0.326 0.000 1.031 226 F CB 1.179 39.827 39.000 -0.587 0.000 1.234 226 F HN -0.046 nan 8.300 nan 0.000 0.445 227 P HA -0.070 nan 4.420 nan 0.000 0.223 227 P C 0.104 177.412 177.300 0.013 0.000 1.151 227 P CA 0.811 63.904 63.100 -0.012 0.000 0.787 227 P CB 0.827 32.514 31.700 -0.021 0.000 0.788 228 L N 1.502 122.738 121.223 0.022 0.000 2.324 228 L HA 0.360 4.696 4.340 -0.007 0.000 0.274 228 L C 0.105 176.992 176.870 0.028 0.000 1.012 228 L CA -0.676 54.182 54.840 0.030 0.000 0.859 228 L CB 0.689 42.767 42.059 0.031 0.000 1.224 228 L HN -0.138 nan 8.230 nan 0.000 0.429 229 T N 0.046 114.638 114.554 0.064 0.000 2.847 229 T HA 0.271 4.616 4.350 -0.007 0.000 0.279 229 T C 1.058 175.835 174.700 0.128 0.000 0.984 229 T CA -0.409 61.764 62.100 0.121 0.000 0.988 229 T CB 1.182 70.173 68.868 0.204 0.000 1.040 229 T HN 0.600 nan 8.240 nan 0.000 0.528 230 K N 0.229 120.732 120.400 0.173 0.000 2.097 230 K HA -0.070 4.246 4.320 -0.007 0.000 0.206 230 K C 2.450 179.119 176.600 0.115 0.000 1.049 230 K CA 1.197 57.567 56.287 0.138 0.000 0.933 230 K CB -0.858 31.729 32.500 0.145 0.000 0.717 230 K HN 0.713 nan 8.250 nan 0.000 0.442 231 A N 1.680 124.577 122.820 0.129 0.000 1.892 231 A HA -0.262 4.054 4.320 -0.007 0.000 0.218 231 A C 2.070 179.704 177.584 0.084 0.000 1.188 231 A CA 2.094 54.193 52.037 0.102 0.000 0.631 231 A CB -0.573 18.498 19.000 0.118 0.000 0.822 231 A HN 0.407 nan 8.150 nan 0.000 0.447 232 K N -0.585 119.868 120.400 0.087 0.000 2.057 232 K HA -0.031 4.285 4.320 -0.007 0.000 0.206 232 K C 2.182 178.823 176.600 0.069 0.000 1.050 232 K CA 1.166 57.495 56.287 0.070 0.000 0.935 232 K CB -0.346 32.193 32.500 0.066 0.000 0.715 232 K HN 0.363 nan 8.250 nan 0.000 0.439 233 A N 1.599 124.467 122.820 0.079 0.000 1.908 233 A HA -0.163 4.153 4.320 -0.007 0.000 0.218 233 A C 2.050 179.680 177.584 0.077 0.000 1.181 233 A CA 1.336 53.424 52.037 0.086 0.000 0.627 233 A CB -0.442 18.616 19.000 0.097 0.000 0.818 233 A HN 0.220 nan 8.150 nan 0.000 0.445 234 R N -0.374 120.168 120.500 0.070 0.000 2.092 234 R HA 0.024 4.360 4.340 -0.007 0.000 0.231 234 R C 2.380 178.702 176.300 0.036 0.000 1.119 234 R CA 1.313 57.445 56.100 0.053 0.000 0.970 234 R CB -1.347 28.984 30.300 0.051 0.000 0.864 234 R HN 0.535 nan 8.270 nan 0.000 0.440 235 A N 1.179 124.022 122.820 0.039 0.000 1.902 235 A HA -0.111 4.204 4.320 -0.007 0.000 0.217 235 A C 2.311 179.907 177.584 0.020 0.000 1.181 235 A CA 1.201 53.255 52.037 0.028 0.000 0.623 235 A CB -0.476 18.544 19.000 0.034 0.000 0.818 235 A HN 0.188 nan 8.150 nan 0.000 0.443 236 I N -0.589 119.999 120.570 0.030 0.000 2.202 236 I HA -0.243 3.923 4.170 -0.007 0.000 0.242 236 I C 2.369 178.480 176.117 -0.009 0.000 1.091 236 I CA 1.179 62.493 61.300 0.023 0.000 1.368 236 I CB -0.330 37.699 38.000 0.049 0.000 1.058 236 I HN 0.261 nan 8.210 nan 0.000 0.410 237 L N 0.157 121.377 121.223 -0.004 0.000 2.141 237 L HA -0.146 4.190 4.340 -0.007 0.000 0.209 237 L C 2.436 179.263 176.870 -0.071 0.000 1.094 237 L CA 1.722 56.529 54.840 -0.055 0.000 0.763 237 L CB -0.681 41.380 42.059 0.003 0.000 0.908 237 L HN 0.420 nan 8.230 nan 0.000 0.437 238 T N -3.738 110.797 114.554 -0.032 0.000 3.107 238 T HA 0.262 4.607 4.350 -0.007 0.000 0.249 238 T C 1.241 175.921 174.700 -0.034 0.000 1.096 238 T CA 0.290 62.370 62.100 -0.032 0.000 1.012 238 T CB 0.370 69.230 68.868 -0.012 0.000 0.977 238 T HN 0.412 nan 8.240 nan 0.000 0.527 239 G N 2.263 111.042 108.800 -0.035 0.000 2.212 239 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.255 239 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.255 239 G C -0.213 174.678 174.900 -0.015 0.000 1.062 239 G CA -0.249 44.834 45.100 -0.029 0.000 0.815 239 G HN 0.667 nan 8.290 nan 0.000 0.497 240 K N -0.125 120.272 120.400 -0.006 0.000 2.154 240 K HA 0.440 4.756 4.320 -0.007 0.000 0.264 240 K C 1.702 178.305 176.600 0.004 0.000 1.008 240 K CA 0.109 56.396 56.287 0.001 0.000 0.937 240 K CB 0.923 33.427 32.500 0.007 0.000 1.002 240 K HN 0.337 nan 8.250 nan 0.000 0.469 241 T N -3.015 111.542 114.554 0.005 0.000 3.160 241 T HA -0.102 4.244 4.350 -0.007 0.000 0.257 241 T C 1.719 176.426 174.700 0.011 0.000 1.147 241 T CA 1.020 63.124 62.100 0.007 0.000 1.064 241 T CB -0.451 68.420 68.868 0.005 0.000 0.949 241 T HN 0.705 nan 8.240 nan 0.000 0.526 242 T N -0.968 113.594 114.554 0.014 0.000 2.867 242 T HA 0.060 4.406 4.350 -0.007 0.000 0.268 242 T C 0.203 174.915 174.700 0.020 0.000 1.057 242 T CA 0.679 62.790 62.100 0.018 0.000 1.136 242 T CB -0.311 68.570 68.868 0.022 0.000 0.874 242 T HN 0.485 nan 8.240 nan 0.000 0.466 243 D N -0.437 119.975 120.400 0.020 0.000 2.533 243 D HA 0.708 5.344 4.640 -0.007 0.000 0.247 243 D C -0.878 175.435 176.300 0.021 0.000 1.056 243 D CA -0.829 53.185 54.000 0.024 0.000 1.054 243 D CB 1.485 42.303 40.800 0.030 0.000 1.400 243 D HN -0.041 nan 8.370 nan 0.000 0.533 244 K N -0.498 119.918 120.400 0.027 0.000 2.211 244 K HA 0.665 4.981 4.320 -0.007 0.000 0.237 244 K C -0.845 175.772 176.600 0.029 0.000 1.002 244 K CA -0.673 55.630 56.287 0.027 0.000 0.885 244 K CB 1.577 34.096 32.500 0.032 0.000 1.136 244 K HN 0.232 nan 8.250 nan 0.000 0.448 245 S N 2.749 118.465 115.700 0.027 0.000 2.545 245 S HA 0.335 4.801 4.470 -0.007 0.000 0.275 245 S C -2.137 172.496 174.600 0.055 0.000 1.299 245 S CA -1.033 57.179 58.200 0.020 0.000 1.048 245 S CB 0.315 63.520 63.200 0.009 0.000 0.938 245 S HN 0.434 nan 8.310 nan 0.000 0.496 246 P HA 0.323 nan 4.420 nan 0.000 0.281 246 P C -0.861 176.532 177.300 0.154 0.000 1.249 246 P CA -0.644 62.531 63.100 0.126 0.000 0.810 246 P CB 0.465 32.252 31.700 0.146 0.000 1.008 247 F N 2.061 122.060 119.950 0.082 0.000 2.427 247 F HA 0.258 4.780 4.527 -0.008 0.000 0.352 247 F C -0.351 175.531 175.800 0.137 0.000 1.100 247 F CA -0.232 57.819 58.000 0.085 0.000 1.191 247 F CB 0.722 39.759 39.000 0.061 0.000 1.128 247 F HN -0.016 nan 8.300 nan 0.000 0.533 248 V N 8.193 127.801 119.914 -0.511 0.000 2.370 248 V HA 0.285 4.401 4.120 -0.007 0.000 0.279 248 V C 0.132 176.115 176.094 -0.186 0.000 1.029 248 V CA -0.634 61.581 62.300 -0.143 0.000 0.870 248 V CB 1.183 32.984 31.823 -0.037 0.000 0.984 248 V HN 0.559 nan 8.190 nan 0.000 0.451 249 I N 6.317 126.908 120.570 0.035 0.000 2.312 249 I HA 0.309 4.474 4.170 -0.007 0.000 0.290 249 I C 0.309 176.333 176.117 -0.154 0.000 1.008 249 I CA -0.193 61.051 61.300 -0.093 0.000 1.226 249 I CB 0.764 38.711 38.000 -0.089 0.000 1.371 249 I HN 0.861 nan 8.210 nan 0.000 0.468 250 Y N 3.352 123.446 120.300 -0.342 0.000 2.476 250 Y HA 0.397 4.943 4.550 -0.007 0.000 0.261 250 Y C -0.268 175.505 175.900 -0.212 0.000 1.077 250 Y CA -0.710 57.270 58.100 -0.199 0.000 1.240 250 Y CB 0.322 38.743 38.460 -0.066 0.000 1.317 250 Y HN 0.491 nan 8.280 nan 0.000 0.540 251 D N -1.106 118.746 120.400 -0.913 0.000 2.759 251 D HA 0.156 4.792 4.640 -0.007 0.000 0.321 251 D C 0.510 176.496 176.300 -0.524 0.000 1.267 251 D CA -0.663 53.032 54.000 -0.508 0.000 0.933 251 D CB 0.656 41.237 40.800 -0.365 0.000 1.431 251 D HN -0.038 nan 8.370 nan 0.000 0.504 252 M N 0.393 119.928 119.600 -0.108 0.000 2.132 252 M HA 0.037 4.513 4.480 -0.007 0.000 0.263 252 M C 1.604 177.846 176.300 -0.096 0.000 1.065 252 M CA 1.700 56.995 55.300 -0.010 0.000 1.122 252 M CB -1.104 31.543 32.600 0.078 0.000 1.365 252 M HN 0.574 nan 8.290 nan 0.000 0.411 253 N N -0.599 118.022 118.700 -0.131 0.000 2.084 253 N HA -0.151 4.585 4.740 -0.007 0.000 0.190 253 N C 1.555 177.002 175.510 -0.104 0.000 1.030 253 N CA 2.098 55.089 53.050 -0.099 0.000 0.849 253 N CB -0.239 38.199 38.487 -0.082 0.000 1.012 253 N HN 0.469 nan 8.380 nan 0.000 0.423 254 S N -0.239 115.326 115.700 -0.224 0.000 2.423 254 S HA -0.100 4.366 4.470 -0.007 0.000 0.231 254 S C 2.017 176.631 174.600 0.023 0.000 1.014 254 S CA 0.735 58.887 58.200 -0.080 0.000 0.965 254 S CB -0.636 62.380 63.200 -0.307 0.000 0.785 254 S HN 0.387 nan 8.310 nan 0.000 0.495 255 L N 1.332 122.457 121.223 -0.164 0.000 2.017 255 L HA 0.043 4.379 4.340 -0.007 0.000 0.208 255 L C 2.640 179.492 176.870 -0.029 0.000 1.073 255 L CA 2.192 56.973 54.840 -0.098 0.000 0.745 255 L CB -0.567 41.415 42.059 -0.129 0.000 0.894 255 L HN 0.474 nan 8.230 nan 0.000 0.432 256 M N -1.015 118.565 119.600 -0.033 0.000 2.080 256 M HA -0.289 4.187 4.480 -0.007 0.000 0.260 256 M C 2.286 178.558 176.300 -0.047 0.000 1.068 256 M CA 2.379 57.662 55.300 -0.028 0.000 1.109 256 M CB -0.205 32.382 32.600 -0.021 0.000 1.342 256 M HN 0.342 nan 8.290 nan 0.000 0.405 257 M N 0.240 119.819 119.600 -0.035 0.000 2.279 257 M HA -0.060 4.416 4.480 -0.007 0.000 0.264 257 M C 2.024 178.155 176.300 -0.283 0.000 1.062 257 M CA 1.731 56.977 55.300 -0.089 0.000 1.099 257 M CB -0.639 31.983 32.600 0.036 0.000 1.394 257 M HN 0.597 nan 8.290 nan 0.000 0.426 258 G N -0.274 108.406 108.800 -0.199 0.000 2.476 258 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.218 258 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.218 258 G C 0.305 175.062 174.900 -0.238 0.000 1.164 258 G CA 0.580 45.520 45.100 -0.268 0.000 0.768 258 G HN 0.374 nan 8.290 nan 0.000 0.560 259 E N 1.318 121.436 120.200 -0.138 0.000 2.417 259 E HA 0.422 4.767 4.350 -0.007 0.000 0.261 259 E C 0.808 177.325 176.600 -0.140 0.000 1.000 259 E CA 1.152 57.485 56.400 -0.112 0.000 0.919 259 E CB -0.370 29.286 29.700 -0.072 0.000 0.955 259 E HN 0.676 nan 8.360 nan 0.000 0.455 276 E N 1.378 121.558 120.200 -0.034 0.000 2.371 276 E HA 0.220 4.566 4.350 -0.007 0.000 0.257 276 E C 1.091 177.655 176.600 -0.061 0.000 1.134 276 E CA -0.110 56.267 56.400 -0.037 0.000 0.919 276 E CB 1.454 31.132 29.700 -0.036 0.000 1.025 276 E HN -0.191 nan 8.360 nan 0.000 0.438 277 V N 2.340 122.231 119.914 -0.039 0.000 2.255 277 V HA -0.303 3.813 4.120 -0.007 0.000 0.247 277 V C 2.220 178.257 176.094 -0.095 0.000 1.051 277 V CA 2.879 65.165 62.300 -0.023 0.000 1.018 277 V CB -0.941 30.911 31.823 0.048 0.000 0.641 277 V HN 0.855 nan 8.190 nan 0.000 0.445 278 A N -0.310 122.401 122.820 -0.182 0.000 1.908 278 A HA -0.196 4.120 4.320 -0.007 0.000 0.218 278 A C 2.144 179.339 177.584 -0.649 0.000 1.181 278 A CA 2.358 54.171 52.037 -0.375 0.000 0.627 278 A CB -0.668 18.101 19.000 -0.386 0.000 0.818 278 A HN 0.633 nan 8.150 nan 0.000 0.445 279 I N -1.306 118.929 120.570 -0.559 0.000 2.202 279 I HA -0.228 3.938 4.170 -0.007 0.000 0.242 279 I C 2.766 178.798 176.117 -0.141 0.000 1.091 279 I CA 1.208 62.257 61.300 -0.418 0.000 1.368 279 I CB -0.313 37.549 38.000 -0.229 0.000 1.058 279 I HN 0.270 nan 8.210 nan 0.000 0.410 280 R N 0.669 121.110 120.500 -0.099 0.000 2.103 280 R HA -0.176 4.159 4.340 -0.007 0.000 0.242 280 R C 2.292 178.583 176.300 -0.014 0.000 1.142 280 R CA 1.613 57.692 56.100 -0.036 0.000 0.960 280 R CB -0.392 29.893 30.300 -0.025 0.000 0.858 280 R HN 0.353 nan 8.270 nan 0.000 0.439 281 I N -0.495 120.065 120.570 -0.016 0.000 2.252 281 I HA -0.273 3.892 4.170 -0.007 0.000 0.245 281 I C 2.117 178.252 176.117 0.031 0.000 1.102 281 I CA 1.083 62.398 61.300 0.025 0.000 1.385 281 I CB -0.270 37.761 38.000 0.051 0.000 1.064 281 I HN 0.090 nan 8.210 nan 0.000 0.414 282 F N 1.799 121.667 119.950 -0.138 0.000 2.134 282 F HA -0.251 4.273 4.527 -0.007 0.000 0.299 282 F C 2.687 178.466 175.800 -0.035 0.000 1.097 282 F CA 1.616 59.553 58.000 -0.106 0.000 1.264 282 F CB -0.201 38.712 39.000 -0.144 0.000 1.001 282 F HN 0.070 nan 8.300 nan 0.000 0.479 283 Q N 0.678 120.509 119.800 0.052 0.000 2.119 283 Q HA -0.002 4.334 4.340 -0.007 0.000 0.201 283 Q C 1.653 177.643 176.000 -0.017 0.000 0.972 283 Q CA 0.941 56.755 55.803 0.017 0.000 0.847 283 Q CB -1.261 27.511 28.738 0.057 0.000 0.903 283 Q HN 0.446 nan 8.270 nan 0.000 0.433 287 F N 2.003 121.868 119.950 -0.142 0.000 2.095 287 F HA -0.149 4.374 4.527 -0.008 0.000 0.298 287 F C 2.120 177.837 175.800 -0.138 0.000 1.104 287 F CA 2.187 60.111 58.000 -0.128 0.000 1.232 287 F CB 0.139 39.094 39.000 -0.076 0.000 0.987 287 F HN -0.008 nan 8.300 nan 0.000 0.475 288 R N 0.264 120.725 120.500 -0.066 0.000 2.115 288 R HA -0.034 4.302 4.340 -0.007 0.000 0.226 288 R C 2.332 178.509 176.300 -0.205 0.000 1.100 288 R CA 1.529 57.541 56.100 -0.146 0.000 0.980 288 R CB -0.916 29.377 30.300 -0.012 0.000 0.875 288 R HN 0.254 nan 8.270 nan 0.000 0.445 289 S N -0.662 114.926 115.700 -0.187 0.000 2.382 289 S HA -0.082 4.384 4.470 -0.007 0.000 0.228 289 S C 1.845 176.283 174.600 -0.269 0.000 1.027 289 S CA 1.260 59.337 58.200 -0.205 0.000 0.991 289 S CB -0.185 62.940 63.200 -0.125 0.000 0.823 289 S HN 0.116 nan 8.310 nan 0.000 0.469 290 V N 1.942 121.657 119.914 -0.333 0.000 2.295 290 V HA -0.196 3.920 4.120 -0.007 0.000 0.246 290 V C 2.317 178.190 176.094 -0.369 0.000 1.049 290 V CA 1.717 63.772 62.300 -0.408 0.000 1.024 290 V CB -0.626 30.816 31.823 -0.634 0.000 0.648 290 V HN 0.508 nan 8.190 nan 0.000 0.447 291 E N 0.216 120.161 120.200 -0.425 0.000 2.077 291 E HA -0.213 4.133 4.350 -0.007 0.000 0.193 291 E C 2.347 178.811 176.600 -0.227 0.000 0.989 291 E CA 1.309 57.504 56.400 -0.341 0.000 0.800 291 E CB -0.363 29.111 29.700 -0.377 0.000 0.746 291 E HN 0.599 nan 8.360 nan 0.000 0.452 292 A N 1.131 123.826 122.820 -0.207 0.000 1.908 292 A HA -0.179 4.137 4.320 -0.007 0.000 0.218 292 A C 2.541 180.037 177.584 -0.147 0.000 1.181 292 A CA 1.394 53.344 52.037 -0.145 0.000 0.627 292 A CB -0.799 18.098 19.000 -0.173 0.000 0.818 292 A HN 0.122 nan 8.150 nan 0.000 0.445 293 V N 0.023 119.811 119.914 -0.210 0.000 2.287 293 V HA -0.373 3.743 4.120 -0.007 0.000 0.248 293 V C 2.667 178.673 176.094 -0.147 0.000 1.053 293 V CA 2.414 64.597 62.300 -0.196 0.000 1.027 293 V CB -1.060 30.633 31.823 -0.217 0.000 0.646 293 V HN 0.681 nan 8.190 nan 0.000 0.447 294 Q N -0.222 119.484 119.800 -0.157 0.000 2.061 294 Q HA -0.270 4.066 4.340 -0.007 0.000 0.204 294 Q C 2.283 178.193 176.000 -0.150 0.000 0.984 294 Q CA 2.093 57.812 55.803 -0.141 0.000 0.846 294 Q CB -0.272 28.374 28.738 -0.152 0.000 0.902 294 Q HN 0.710 nan 8.270 nan 0.000 0.421 295 E N 0.536 120.636 120.200 -0.166 0.000 2.077 295 E HA -0.177 4.169 4.350 -0.007 0.000 0.193 295 E C 1.974 178.404 176.600 -0.282 0.000 0.989 295 E CA 1.054 57.296 56.400 -0.263 0.000 0.800 295 E CB -0.121 29.453 29.700 -0.210 0.000 0.746 295 E HN 0.353 nan 8.360 nan 0.000 0.452 296 I N 0.887 121.429 120.570 -0.047 0.000 2.315 296 I HA -0.227 3.939 4.170 -0.007 0.000 0.248 296 I C 2.329 178.438 176.117 -0.013 0.000 1.117 296 I CA 1.041 62.391 61.300 0.084 0.000 1.404 296 I CB -0.284 37.752 38.000 0.060 0.000 1.071 296 I HN 0.094 nan 8.210 nan 0.000 0.419 297 T N 0.072 114.579 114.554 -0.078 0.000 2.746 297 T HA -0.148 4.198 4.350 -0.007 0.000 0.267 297 T C 1.839 176.474 174.700 -0.109 0.000 1.039 297 T CA 1.128 63.174 62.100 -0.090 0.000 1.142 297 T CB -0.171 68.660 68.868 -0.062 0.000 0.866 297 T HN 0.269 nan 8.240 nan 0.000 0.444 298 E N 0.429 120.555 120.200 -0.123 0.000 2.085 298 E HA -0.117 4.229 4.350 -0.007 0.000 0.194 298 E C 1.889 178.405 176.600 -0.141 0.000 0.994 298 E CA 1.089 57.409 56.400 -0.133 0.000 0.801 298 E CB -0.454 29.146 29.700 -0.167 0.000 0.743 298 E HN 0.628 nan 8.360 nan 0.000 0.453 299 Y N 1.293 121.420 120.300 -0.288 0.000 2.145 299 Y HA -0.200 4.346 4.550 -0.006 0.000 0.286 299 Y C 2.287 178.079 175.900 -0.180 0.000 1.145 299 Y CA 1.660 59.621 58.100 -0.232 0.000 1.148 299 Y CB -0.564 37.775 38.460 -0.201 0.000 0.981 299 Y HN 0.011 nan 8.280 nan 0.000 0.507 300 A N 0.455 123.091 122.820 -0.307 0.000 1.917 300 A HA -0.276 4.040 4.320 -0.007 0.000 0.219 300 A C 2.154 179.322 177.584 -0.694 0.000 1.182 300 A CA 2.268 53.904 52.037 -0.667 0.000 0.633 300 A CB -0.673 17.825 19.000 -0.837 0.000 0.819 300 A HN 0.559 nan 8.150 nan 0.000 0.448 301 K N 0.385 120.588 120.400 -0.327 0.000 2.280 301 K HA -0.090 4.226 4.320 -0.007 0.000 0.202 301 K C 2.088 178.664 176.600 -0.040 0.000 1.047 301 K CA 1.353 57.616 56.287 -0.039 0.000 0.942 301 K CB -0.133 32.377 32.500 0.016 0.000 0.739 301 K HN 0.673 nan 8.250 nan 0.000 0.457 302 S N 0.458 116.061 115.700 -0.162 0.000 2.527 302 S HA 0.056 4.522 4.470 -0.007 0.000 0.222 302 S C 0.750 175.368 174.600 0.030 0.000 0.985 302 S CA -0.215 57.943 58.200 -0.070 0.000 0.921 302 S CB -0.310 62.779 63.200 -0.185 0.000 0.772 302 S HN 0.098 nan 8.310 nan 0.000 0.529 303 I N 3.551 124.041 120.570 -0.134 0.000 2.581 303 I HA 0.204 4.370 4.170 -0.007 0.000 0.285 303 I C -2.404 173.747 176.117 0.057 0.000 1.129 303 I CA -2.114 59.161 61.300 -0.042 0.000 1.397 303 I CB 0.226 38.157 38.000 -0.114 0.000 1.399 303 I HN 0.018 nan 8.210 nan 0.000 0.537 304 P HA -0.008 nan 4.420 nan 0.000 0.261 304 P C 0.911 178.234 177.300 0.038 0.000 1.183 304 P CA 0.800 63.891 63.100 -0.015 0.000 0.761 304 P CB 0.598 32.244 31.700 -0.090 0.000 0.785 305 G N 2.606 111.431 108.800 0.042 0.000 2.241 305 G HA2 -0.384 3.572 3.960 -0.007 0.000 0.244 305 G HA3 -0.384 3.572 3.960 -0.007 0.000 0.244 305 G C 0.854 175.795 174.900 0.069 0.000 0.998 305 G CA 0.230 45.356 45.100 0.042 0.000 0.621 305 G HN 0.498 nan 8.290 nan 0.000 0.519 306 F N 2.262 122.199 119.950 -0.022 0.000 2.075 306 F HA -0.039 4.484 4.527 -0.005 0.000 0.297 306 F C 2.742 178.532 175.800 -0.017 0.000 1.113 306 F CA 3.307 61.296 58.000 -0.019 0.000 1.218 306 F CB -0.339 38.645 39.000 -0.028 0.000 0.984 306 F HN 0.490 nan 8.300 nan 0.000 0.472 307 V N -1.249 118.715 119.914 0.083 0.000 3.078 307 V HA -0.158 3.958 4.120 -0.007 0.000 0.265 307 V C 1.069 177.115 176.094 -0.080 0.000 1.122 307 V CA 2.009 64.302 62.300 -0.013 0.000 1.141 307 V CB -1.478 30.392 31.823 0.079 0.000 0.735 307 V HN 0.428 nan 8.190 nan 0.000 0.498 308 N N 0.442 119.098 118.700 -0.074 0.000 2.353 308 N HA 0.300 5.036 4.740 -0.007 0.000 0.185 308 N C 0.323 175.773 175.510 -0.100 0.000 1.098 308 N CA -0.000 53.009 53.050 -0.068 0.000 0.872 308 N CB -0.060 38.404 38.487 -0.037 0.000 0.970 308 N HN 0.451 nan 8.380 nan 0.000 0.467 309 L N 0.595 121.716 121.223 -0.170 0.000 2.453 309 L HA 0.086 4.421 4.340 -0.007 0.000 0.261 309 L C 0.817 177.587 176.870 -0.166 0.000 1.179 309 L CA -0.516 54.217 54.840 -0.179 0.000 0.813 309 L CB 0.342 42.244 42.059 -0.262 0.000 1.110 309 L HN 0.212 nan 8.230 nan 0.000 0.466 310 D N 0.982 121.311 120.400 -0.120 0.000 2.571 310 D HA -0.115 4.521 4.640 -0.007 0.000 0.231 310 D C 0.821 177.051 176.300 -0.117 0.000 1.133 310 D CA -0.047 53.896 54.000 -0.094 0.000 0.862 310 D CB 1.001 41.762 40.800 -0.066 0.000 1.179 310 D HN 0.384 nan 8.370 nan 0.000 0.474 311 L N 5.716 126.886 121.223 -0.089 0.000 2.079 311 L HA -0.205 4.131 4.340 -0.007 0.000 0.210 311 L C 1.854 178.686 176.870 -0.064 0.000 1.081 311 L CA 1.619 56.410 54.840 -0.083 0.000 0.752 311 L CB -0.672 41.357 42.059 -0.050 0.000 0.896 311 L HN 0.472 nan 8.230 nan 0.000 0.433 312 N N -0.095 118.579 118.700 -0.044 0.000 2.149 312 N HA -0.191 4.544 4.740 -0.007 0.000 0.188 312 N C 1.341 176.839 175.510 -0.020 0.000 1.019 312 N CA 1.740 54.777 53.050 -0.021 0.000 0.857 312 N CB -0.295 38.185 38.487 -0.012 0.000 0.997 312 N HN 0.457 nan 8.380 nan 0.000 0.426 313 D N 1.058 121.428 120.400 -0.051 0.000 2.162 313 D HA -0.048 4.588 4.640 -0.007 0.000 0.203 313 D C 2.051 178.304 176.300 -0.080 0.000 0.967 313 D CA 0.582 54.551 54.000 -0.052 0.000 0.840 313 D CB -0.165 40.593 40.800 -0.071 0.000 0.972 313 D HN 0.343 nan 8.370 nan 0.000 0.482 314 Q N 0.245 119.932 119.800 -0.189 0.000 2.077 314 Q HA -0.127 4.209 4.340 -0.007 0.000 0.206 314 Q C 2.308 178.337 176.000 0.049 0.000 0.989 314 Q CA 1.127 56.772 55.803 -0.263 0.000 0.853 314 Q CB -0.128 28.387 28.738 -0.372 0.000 0.907 314 Q HN 0.172 nan 8.270 nan 0.000 0.418 315 V N 0.621 120.553 119.914 0.031 0.000 2.295 315 V HA -0.263 3.853 4.120 -0.007 0.000 0.246 315 V C 2.252 178.401 176.094 0.092 0.000 1.049 315 V CA 2.211 64.549 62.300 0.063 0.000 1.024 315 V CB -0.899 30.943 31.823 0.033 0.000 0.648 315 V HN 0.451 nan 8.190 nan 0.000 0.447 316 T N 0.581 115.196 114.554 0.102 0.000 2.684 316 T HA -0.175 4.171 4.350 -0.007 0.000 0.267 316 T C 1.877 176.727 174.700 0.250 0.000 1.036 316 T CA 1.701 63.911 62.100 0.183 0.000 1.148 316 T CB -0.341 68.617 68.868 0.151 0.000 0.863 316 T HN 0.303 nan 8.240 nan 0.000 0.436 317 L N 0.174 121.515 121.223 0.196 0.000 2.083 317 L HA -0.033 4.303 4.340 -0.007 0.000 0.209 317 L C 2.499 179.496 176.870 0.212 0.000 1.083 317 L CA 1.051 56.026 54.840 0.225 0.000 0.752 317 L CB -0.567 41.659 42.059 0.279 0.000 0.899 317 L HN 0.250 nan 8.230 nan 0.000 0.433 318 L N -0.164 121.179 121.223 0.200 0.000 2.056 318 L HA -0.215 4.121 4.340 -0.007 0.000 0.207 318 L C 2.743 179.625 176.870 0.020 0.000 1.078 318 L CA 1.217 56.116 54.840 0.099 0.000 0.749 318 L CB -0.450 41.672 42.059 0.105 0.000 0.901 318 L HN 0.254 nan 8.230 nan 0.000 0.433 319 K N -0.184 120.226 120.400 0.016 0.000 2.044 319 K HA -0.243 4.073 4.320 -0.007 0.000 0.210 319 K C 2.052 178.528 176.600 -0.206 0.000 1.049 319 K CA 1.976 58.190 56.287 -0.122 0.000 0.927 319 K CB -0.209 32.201 32.500 -0.150 0.000 0.713 319 K HN 0.215 nan 8.250 nan 0.000 0.443 320 Y N -0.716 119.589 120.300 0.009 0.000 2.448 320 Y HA 0.114 4.659 4.550 -0.008 0.000 0.289 320 Y C 2.358 178.256 175.900 -0.004 0.000 1.114 320 Y CA 0.862 58.972 58.100 0.016 0.000 1.235 320 Y CB 0.032 38.508 38.460 0.027 0.000 1.045 320 Y HN 0.220 nan 8.280 nan 0.000 0.554 321 G N -0.900 107.968 108.800 0.112 0.000 2.453 321 G HA2 -0.132 3.824 3.960 -0.007 0.000 0.215 321 G HA3 -0.132 3.824 3.960 -0.007 0.000 0.215 321 G C 1.754 176.613 174.900 -0.068 0.000 1.147 321 G CA 0.724 45.840 45.100 0.026 0.000 0.802 321 G HN 0.204 nan 8.290 nan 0.000 0.535 322 V N 0.780 120.622 119.914 -0.120 0.000 2.252 322 V HA -0.276 3.839 4.120 -0.007 0.000 0.249 322 V C 2.515 178.368 176.094 -0.402 0.000 1.056 322 V CA 2.478 64.621 62.300 -0.261 0.000 1.022 322 V CB -0.609 31.013 31.823 -0.334 0.000 0.641 322 V HN 0.516 nan 8.190 nan 0.000 0.445 323 H N -0.543 118.348 119.070 -0.298 0.000 2.436 323 H HA -0.045 4.506 4.556 -0.007 0.000 0.294 323 H C 2.316 177.281 175.328 -0.605 0.000 1.048 323 H CA 1.330 57.074 56.048 -0.506 0.000 1.353 323 H CB 0.061 29.558 29.762 -0.442 0.000 1.414 323 H HN 0.532 nan 8.280 nan 0.000 0.536 324 E N 0.341 120.435 120.200 -0.176 0.000 2.110 324 E HA -0.143 4.202 4.350 -0.007 0.000 0.193 324 E C 1.821 178.321 176.600 -0.167 0.000 0.988 324 E CA 1.101 57.440 56.400 -0.101 0.000 0.804 324 E CB 0.024 29.705 29.700 -0.031 0.000 0.745 324 E HN 0.516 nan 8.360 nan 0.000 0.458 325 I N 0.886 121.336 120.570 -0.200 0.000 2.286 325 I HA -0.223 3.942 4.170 -0.007 0.000 0.245 325 I C 2.361 178.332 176.117 -0.243 0.000 1.104 325 I CA 0.756 61.940 61.300 -0.194 0.000 1.397 325 I CB -0.166 37.736 38.000 -0.164 0.000 1.072 325 I HN 0.085 nan 8.210 nan 0.000 0.417 326 I N 0.144 120.506 120.570 -0.346 0.000 2.151 326 I HA -0.356 3.810 4.170 -0.007 0.000 0.243 326 I C 2.533 178.498 176.117 -0.254 0.000 1.080 326 I CA 1.836 62.919 61.300 -0.362 0.000 1.339 326 I CB -0.475 37.228 38.000 -0.496 0.000 1.039 326 I HN 0.172 nan 8.210 nan 0.000 0.409 327 Y N 0.771 120.970 120.300 -0.169 0.000 2.181 327 Y HA -0.204 4.341 4.550 -0.008 0.000 0.288 327 Y C 2.888 178.702 175.900 -0.144 0.000 1.146 327 Y CA 1.288 59.264 58.100 -0.206 0.000 1.164 327 Y CB -1.670 36.556 38.460 -0.389 0.000 0.982 327 Y HN 0.141 nan 8.280 nan 0.000 0.515 328 T N 0.088 114.619 114.554 -0.039 0.000 2.684 328 T HA -0.191 4.154 4.350 -0.007 0.000 0.267 328 T C 1.969 176.644 174.700 -0.043 0.000 1.036 328 T CA 1.698 63.736 62.100 -0.104 0.000 1.148 328 T CB -0.243 68.618 68.868 -0.011 0.000 0.863 328 T HN 0.179 nan 8.240 nan 0.000 0.436 329 M N 0.409 119.965 119.600 -0.072 0.000 2.288 329 M HA 0.141 4.617 4.480 -0.007 0.000 0.266 329 M C 2.299 178.580 176.300 -0.032 0.000 1.072 329 M CA 0.777 56.024 55.300 -0.088 0.000 1.132 329 M CB -1.189 31.257 32.600 -0.257 0.000 1.386 329 M HN 0.209 nan 8.290 nan 0.000 0.432 330 L N 1.262 122.474 121.223 -0.019 0.000 2.083 330 L HA -0.053 4.283 4.340 -0.007 0.000 0.209 330 L C 2.501 179.399 176.870 0.047 0.000 1.083 330 L CA 1.922 56.766 54.840 0.008 0.000 0.752 330 L CB -0.874 41.197 42.059 0.020 0.000 0.899 330 L HN 0.229 nan 8.230 nan 0.000 0.433 331 A N -1.299 121.580 122.820 0.099 0.000 1.940 331 A HA -0.227 4.088 4.320 -0.007 0.000 0.219 331 A C 2.371 180.042 177.584 0.144 0.000 1.176 331 A CA 2.026 54.148 52.037 0.141 0.000 0.631 331 A CB -0.990 18.127 19.000 0.194 0.000 0.814 331 A HN 0.550 nan 8.150 nan 0.000 0.446 332 S N -0.295 115.487 115.700 0.136 0.000 2.419 332 S HA -0.060 4.406 4.470 -0.007 0.000 0.235 332 S C 1.466 176.136 174.600 0.117 0.000 1.019 332 S CA 1.315 59.593 58.200 0.129 0.000 0.982 332 S CB -0.338 62.931 63.200 0.114 0.000 0.789 332 S HN 0.549 nan 8.310 nan 0.000 0.490 333 L N -0.088 121.197 121.223 0.103 0.000 2.591 333 L HA 0.268 4.604 4.340 -0.007 0.000 0.228 333 L C 0.442 177.415 176.870 0.171 0.000 1.133 333 L CA 0.230 55.142 54.840 0.119 0.000 0.880 333 L CB -0.222 41.883 42.059 0.077 0.000 1.033 333 L HN 0.252 nan 8.230 nan 0.000 0.450 334 M N 0.166 119.867 119.600 0.168 0.000 2.598 334 M HA 0.315 4.791 4.480 -0.007 0.000 0.317 334 M C -0.644 175.821 176.300 0.276 0.000 1.179 334 M CA -0.596 54.845 55.300 0.236 0.000 0.936 334 M CB 2.083 34.771 32.600 0.146 0.000 1.713 334 M HN 0.019 nan 8.290 nan 0.000 0.460 335 N N 0.406 119.325 118.700 0.366 0.000 2.966 335 N HA 0.365 5.101 4.740 -0.007 0.000 0.314 335 N C -0.179 175.512 175.510 0.301 0.000 1.397 335 N CA -1.041 52.177 53.050 0.280 0.000 0.776 335 N CB 0.365 38.986 38.487 0.224 0.000 1.576 335 N HN 0.597 nan 8.380 nan 0.000 0.592 336 K N -1.705 118.808 120.400 0.188 0.000 2.442 336 K HA -0.048 4.268 4.320 -0.007 0.000 0.198 336 K C -0.387 176.224 176.600 0.018 0.000 1.044 336 K CA 1.386 57.741 56.287 0.113 0.000 0.948 336 K CB -0.145 32.393 32.500 0.065 0.000 0.762 336 K HN 0.381 nan 8.250 nan 0.000 0.472 337 D N 0.237 120.705 120.400 0.114 0.000 2.392 337 D HA 0.166 4.802 4.640 -0.007 0.000 0.206 337 D C 0.765 177.105 176.300 0.067 0.000 1.046 337 D CA 0.838 54.897 54.000 0.097 0.000 0.865 337 D CB 1.206 42.129 40.800 0.205 0.000 0.969 337 D HN 0.432 nan 8.370 nan 0.000 0.509 338 G N -0.560 108.326 108.800 0.143 0.000 2.325 338 G HA2 0.364 4.320 3.960 -0.007 0.000 0.295 338 G HA3 0.364 4.320 3.960 -0.007 0.000 0.295 338 G C -2.082 172.785 174.900 -0.055 0.000 1.274 338 G CA -0.273 44.698 45.100 -0.214 0.000 0.857 338 G HN 0.042 nan 8.290 nan 0.000 0.499 339 V N 0.248 119.880 119.914 -0.469 0.000 2.760 339 V HA 0.668 4.783 4.120 -0.007 0.000 0.309 339 V C -0.354 175.684 176.094 -0.093 0.000 1.077 339 V CA -0.874 61.371 62.300 -0.091 0.000 0.910 339 V CB 1.602 33.409 31.823 -0.027 0.000 1.008 339 V HN 0.808 nan 8.190 nan 0.000 0.424 340 L N 6.927 128.264 121.223 0.190 0.000 2.453 340 L HA 0.408 4.744 4.340 -0.007 0.000 0.272 340 L C 0.144 177.089 176.870 0.126 0.000 1.182 340 L CA 0.372 55.353 54.840 0.234 0.000 0.858 340 L CB 0.601 42.798 42.059 0.230 0.000 1.120 340 L HN 0.678 nan 8.230 nan 0.000 0.474 341 I N -0.572 120.078 120.570 0.133 0.000 3.108 341 I HA 0.495 4.661 4.170 -0.007 0.000 0.312 341 I C 0.490 176.670 176.117 0.105 0.000 1.095 341 I CA -0.937 60.424 61.300 0.102 0.000 1.000 341 I CB 1.941 39.998 38.000 0.096 0.000 1.229 341 I HN 0.571 nan 8.210 nan 0.000 0.454 342 S N 2.244 117.996 115.700 0.087 0.000 3.524 342 S HA -0.213 4.253 4.470 -0.007 0.000 0.377 342 S C 0.428 175.075 174.600 0.078 0.000 0.949 342 S CA 1.439 59.687 58.200 0.079 0.000 1.264 342 S CB -1.683 61.559 63.200 0.070 0.000 0.918 342 S HN 1.075 nan 8.310 nan 0.000 0.517 343 E N -1.432 118.812 120.200 0.074 0.000 2.476 343 E HA -0.214 4.132 4.350 -0.007 0.000 0.251 343 E C 0.991 177.636 176.600 0.075 0.000 1.130 343 E CA 1.017 57.456 56.400 0.065 0.000 0.736 343 E CB -2.097 27.636 29.700 0.054 0.000 1.298 343 E HN 1.913 nan 8.360 nan 0.000 0.400 344 G N -0.421 108.437 108.800 0.096 0.000 2.159 344 G HA2 -0.416 3.539 3.960 -0.007 0.000 0.256 344 G HA3 -0.416 3.539 3.960 -0.007 0.000 0.256 344 G C 0.650 175.622 174.900 0.119 0.000 0.977 344 G CA 0.583 45.751 45.100 0.114 0.000 0.652 344 G HN 0.420 nan 8.290 nan 0.000 0.531 345 Q N -0.361 119.507 119.800 0.113 0.000 2.331 345 Q HA 0.324 4.660 4.340 -0.007 0.000 0.203 345 Q C 1.510 177.611 176.000 0.169 0.000 0.944 345 Q CA 0.806 56.679 55.803 0.117 0.000 0.892 345 Q CB 0.465 29.254 28.738 0.085 0.000 0.983 345 Q HN 0.641 nan 8.270 nan 0.000 0.482 346 G N -0.200 108.715 108.800 0.192 0.000 2.630 346 G HA2 0.541 4.497 3.960 -0.007 0.000 0.296 346 G HA3 0.541 4.497 3.960 -0.007 0.000 0.296 346 G C -1.966 173.118 174.900 0.307 0.000 1.285 346 G CA -0.505 44.749 45.100 0.257 0.000 0.958 346 G HN 0.093 nan 8.290 nan 0.000 0.479 347 F N 0.859 120.885 119.950 0.128 0.000 2.617 347 F HA 0.648 5.171 4.527 -0.006 0.000 0.325 347 F C -0.477 175.400 175.800 0.127 0.000 1.179 347 F CA -0.992 57.078 58.000 0.115 0.000 0.965 347 F CB 2.115 41.163 39.000 0.080 0.000 1.232 347 F HN 0.413 nan 8.300 nan 0.000 0.461 348 M N 6.363 125.819 119.600 -0.241 0.000 2.180 348 M HA 0.338 4.814 4.480 -0.007 0.000 0.350 348 M C -0.131 176.022 176.300 -0.245 0.000 1.125 348 M CA -0.500 54.743 55.300 -0.096 0.000 1.031 348 M CB 1.303 33.958 32.600 0.092 0.000 1.623 348 M HN 0.781 nan 8.290 nan 0.000 0.451 349 T N 1.064 115.594 114.554 -0.040 0.000 2.898 349 T HA 0.205 4.551 4.350 -0.007 0.000 0.301 349 T C 0.940 175.647 174.700 0.011 0.000 1.049 349 T CA -0.476 61.611 62.100 -0.022 0.000 1.095 349 T CB 1.098 70.052 68.868 0.144 0.000 0.976 349 T HN 0.922 nan 8.240 nan 0.000 0.539 350 R N 0.692 121.069 120.500 -0.205 0.000 2.096 350 R HA -0.101 4.234 4.340 -0.007 0.000 0.235 350 R C 1.931 178.135 176.300 -0.160 0.000 1.127 350 R CA 1.258 57.074 56.100 -0.473 0.000 0.968 350 R CB -0.138 29.542 30.300 -1.034 0.000 0.861 350 R HN 0.723 nan 8.270 nan 0.000 0.440 351 E N 0.084 120.253 120.200 -0.051 0.000 2.106 351 E HA -0.185 4.161 4.350 -0.007 0.000 0.192 351 E C 1.616 178.282 176.600 0.109 0.000 0.984 351 E CA 0.816 57.233 56.400 0.027 0.000 0.806 351 E CB -0.366 29.366 29.700 0.054 0.000 0.750 351 E HN 0.320 nan 8.360 nan 0.000 0.458 352 F N 1.547 121.514 119.950 0.027 0.000 2.075 352 F HA -0.146 4.376 4.527 -0.008 0.000 0.297 352 F C 2.139 177.976 175.800 0.060 0.000 1.113 352 F CA 1.151 59.179 58.000 0.047 0.000 1.218 352 F CB -0.450 38.581 39.000 0.052 0.000 0.984 352 F HN -0.086 nan 8.300 nan 0.000 0.472 353 L N 0.141 121.345 121.223 -0.032 0.000 2.079 353 L HA -0.255 4.081 4.340 -0.007 0.000 0.210 353 L C 2.518 179.363 176.870 -0.041 0.000 1.081 353 L CA 1.719 56.525 54.840 -0.057 0.000 0.752 353 L CB -0.660 41.513 42.059 0.188 0.000 0.896 353 L HN 0.116 nan 8.230 nan 0.000 0.433 354 K N -0.276 120.118 120.400 -0.010 0.000 2.148 354 K HA -0.133 4.182 4.320 -0.007 0.000 0.204 354 K C 2.233 178.816 176.600 -0.027 0.000 1.050 354 K CA 1.321 57.611 56.287 0.005 0.000 0.942 354 K CB 0.038 32.538 32.500 0.001 0.000 0.724 354 K HN 0.340 nan 8.250 nan 0.000 0.446 355 S N 0.194 115.847 115.700 -0.078 0.000 2.522 355 S HA 0.028 4.494 4.470 -0.007 0.000 0.227 355 S C 0.742 175.279 174.600 -0.105 0.000 0.986 355 S CA -0.142 58.013 58.200 -0.075 0.000 0.929 355 S CB -0.370 62.798 63.200 -0.053 0.000 0.769 355 S HN 0.118 nan 8.310 nan 0.000 0.529 356 L N 2.479 123.612 121.223 -0.151 0.000 2.483 356 L HA 0.177 4.513 4.340 -0.007 0.000 0.276 356 L C 1.310 178.192 176.870 0.019 0.000 1.213 356 L CA -0.514 54.265 54.840 -0.102 0.000 0.843 356 L CB 0.211 42.222 42.059 -0.080 0.000 1.107 356 L HN 0.289 nan 8.230 nan 0.000 0.487 357 R N 2.745 123.275 120.500 0.050 0.000 2.523 357 R HA -0.034 4.302 4.340 -0.007 0.000 0.281 357 R C -0.210 176.178 176.300 0.148 0.000 0.969 357 R CA 0.310 56.467 56.100 0.096 0.000 1.093 357 R CB 0.253 30.622 30.300 0.114 0.000 0.917 357 R HN 0.635 nan 8.270 nan 0.000 0.408 358 K N 5.359 125.796 120.400 0.060 0.000 2.382 358 K HA 0.135 4.451 4.320 -0.007 0.000 0.275 358 K C -1.768 174.795 176.600 -0.062 0.000 1.009 358 K CA -0.793 55.490 56.287 -0.007 0.000 0.970 358 K CB -0.053 32.423 32.500 -0.039 0.000 0.934 358 K HN 0.608 nan 8.250 nan 0.000 0.479 359 P HA 0.219 nan 4.420 nan 0.000 0.263 359 P C 0.170 177.330 177.300 -0.232 0.000 1.448 359 P CA -0.195 62.742 63.100 -0.272 0.000 0.983 359 P CB 0.001 31.464 31.700 -0.394 0.000 1.481 360 F N 0.838 120.841 119.950 0.088 0.000 2.293 360 F HA 0.049 4.572 4.527 -0.008 0.000 0.300 360 F C 2.486 178.417 175.800 0.218 0.000 1.086 360 F CA 1.593 59.764 58.000 0.285 0.000 1.375 360 F CB -1.334 37.750 39.000 0.140 0.000 1.045 360 F HN 0.038 nan 8.300 nan 0.000 0.516 361 G N -1.009 107.927 108.800 0.228 0.000 2.679 361 G HA2 -0.143 3.813 3.960 -0.007 0.000 0.212 361 G HA3 -0.143 3.813 3.960 -0.007 0.000 0.212 361 G C 1.069 176.026 174.900 0.096 0.000 1.137 361 G CA 0.663 45.837 45.100 0.125 0.000 0.787 361 G HN 0.224 nan 8.290 nan 0.000 0.534 362 D N -0.712 119.714 120.400 0.044 0.000 2.379 362 D HA 0.119 4.755 4.640 -0.007 0.000 0.208 362 D C 1.526 177.818 176.300 -0.012 0.000 1.065 362 D CA -0.327 53.652 54.000 -0.035 0.000 0.848 362 D CB 0.094 40.794 40.800 -0.167 0.000 0.949 362 D HN 0.236 nan 8.370 nan 0.000 0.509 363 F N 0.723 120.735 119.950 0.104 0.000 2.084 363 F HA -0.092 4.430 4.527 -0.008 0.000 0.296 363 F C 2.312 178.215 175.800 0.173 0.000 1.111 363 F CA 1.044 59.144 58.000 0.166 0.000 1.224 363 F CB -0.048 39.112 39.000 0.267 0.000 0.991 363 F HN -0.082 nan 8.300 nan 0.000 0.471 364 M N -0.853 118.974 119.600 0.379 0.000 2.435 364 M HA -0.039 4.436 4.480 -0.007 0.000 0.265 364 M C 1.981 178.469 176.300 0.314 0.000 1.104 364 M CA 0.808 56.275 55.300 0.279 0.000 1.140 364 M CB -0.908 31.872 32.600 0.300 0.000 1.372 364 M HN 0.060 nan 8.290 nan 0.000 0.456 365 E N 1.311 121.705 120.200 0.323 0.000 2.070 365 E HA -0.159 4.187 4.350 -0.007 0.000 0.197 365 E C -0.982 175.756 176.600 0.229 0.000 1.004 365 E CA 1.976 58.559 56.400 0.306 0.000 0.805 365 E CB -1.233 28.564 29.700 0.162 0.000 0.744 365 E HN 0.218 nan 8.360 nan 0.000 0.451 366 P HA -0.099 nan 4.420 nan 0.000 0.218 366 P C 0.674 178.008 177.300 0.057 0.000 1.149 366 P CA 1.548 64.689 63.100 0.068 0.000 0.817 366 P CB 0.081 31.780 31.700 -0.002 0.000 0.785 367 K N -1.249 119.156 120.400 0.009 0.000 2.057 367 K HA -0.060 4.256 4.320 -0.007 0.000 0.206 367 K C 1.761 178.391 176.600 0.049 0.000 1.050 367 K CA 1.310 57.565 56.287 -0.054 0.000 0.935 367 K CB -1.231 31.182 32.500 -0.145 0.000 0.715 367 K HN 0.057 nan 8.250 nan 0.000 0.439 368 F N 1.664 121.679 119.950 0.109 0.000 2.095 368 F HA -0.194 4.327 4.527 -0.009 0.000 0.298 368 F C 2.105 177.964 175.800 0.097 0.000 1.104 368 F CA 1.527 59.588 58.000 0.101 0.000 1.232 368 F CB -0.494 38.553 39.000 0.078 0.000 0.987 368 F HN 0.134 nan 8.300 nan 0.000 0.475 369 E N -0.700 119.671 120.200 0.285 0.000 2.058 369 E HA -0.275 4.071 4.350 -0.007 0.000 0.194 369 E C 2.095 178.798 176.600 0.172 0.000 0.997 369 E CA 1.654 58.165 56.400 0.185 0.000 0.801 369 E CB -0.487 29.298 29.700 0.143 0.000 0.746 369 E HN 0.422 nan 8.360 nan 0.000 0.450 370 F N 1.242 121.225 119.950 0.054 0.000 2.102 370 F HA -0.174 4.350 4.527 -0.006 0.000 0.298 370 F C 2.152 178.011 175.800 0.099 0.000 1.105 370 F CA 1.455 59.482 58.000 0.046 0.000 1.239 370 F CB -0.334 38.648 39.000 -0.031 0.000 0.991 370 F HN -0.042 nan 8.300 nan 0.000 0.474 371 A N 0.069 122.938 122.820 0.082 0.000 1.908 371 A HA -0.143 4.172 4.320 -0.007 0.000 0.218 371 A C 2.308 179.893 177.584 0.002 0.000 1.181 371 A CA 2.029 54.081 52.037 0.026 0.000 0.627 371 A CB -1.443 17.636 19.000 0.132 0.000 0.818 371 A HN 0.304 nan 8.150 nan 0.000 0.445 372 V N 0.136 120.083 119.914 0.055 0.000 2.343 372 V HA -0.293 3.823 4.120 -0.007 0.000 0.247 372 V C 2.467 178.542 176.094 -0.030 0.000 1.051 372 V CA 2.450 64.776 62.300 0.043 0.000 1.036 372 V CB -0.653 31.216 31.823 0.077 0.000 0.654 372 V HN 0.574 nan 8.190 nan 0.000 0.451 373 K N -1.009 119.344 120.400 -0.078 0.000 2.057 373 K HA -0.128 4.187 4.320 -0.007 0.000 0.206 373 K C 2.098 178.590 176.600 -0.180 0.000 1.050 373 K CA 1.539 57.758 56.287 -0.113 0.000 0.935 373 K CB -0.296 32.150 32.500 -0.091 0.000 0.715 373 K HN 0.401 nan 8.250 nan 0.000 0.439 374 F N 2.760 122.414 119.950 -0.493 0.000 2.146 374 F HA -0.143 4.381 4.527 -0.006 0.000 0.298 374 F C 1.712 177.351 175.800 -0.267 0.000 1.096 374 F CA 1.347 59.051 58.000 -0.492 0.000 1.275 374 F CB -0.115 38.411 39.000 -0.790 0.000 1.008 374 F HN 0.011 nan 8.300 nan 0.000 0.480 375 N N 0.653 119.304 118.700 -0.081 0.000 2.289 375 N HA -0.110 4.626 4.740 -0.007 0.000 0.184 375 N C 1.892 177.323 175.510 -0.131 0.000 1.016 375 N CA 1.084 54.089 53.050 -0.076 0.000 0.872 375 N CB -0.694 37.809 38.487 0.027 0.000 0.973 375 N HN 0.373 nan 8.380 nan 0.000 0.433 376 A N 0.765 123.502 122.820 -0.139 0.000 2.076 376 A HA -0.052 4.264 4.320 -0.007 0.000 0.220 376 A C 2.119 179.594 177.584 -0.180 0.000 1.160 376 A CA 0.744 52.704 52.037 -0.128 0.000 0.653 376 A CB -0.557 18.381 19.000 -0.103 0.000 0.801 376 A HN 0.251 nan 8.150 nan 0.000 0.455 377 L N -1.287 119.759 121.223 -0.296 0.000 2.376 377 L HA -0.039 4.297 4.340 -0.007 0.000 0.219 377 L C 0.320 177.006 176.870 -0.306 0.000 1.133 377 L CA 0.613 55.237 54.840 -0.360 0.000 0.816 377 L CB -0.651 41.066 42.059 -0.570 0.000 0.933 377 L HN 0.462 nan 8.230 nan 0.000 0.449 378 E N 0.812 120.874 120.200 -0.230 0.000 2.297 378 E HA -0.205 4.141 4.350 -0.007 0.000 0.228 378 E C -0.349 176.204 176.600 -0.078 0.000 1.213 378 E CA -0.003 56.329 56.400 -0.114 0.000 0.712 378 E CB -1.654 28.018 29.700 -0.045 0.000 1.202 378 E HN 0.439 nan 8.360 nan 0.000 0.376 379 L N 1.103 122.218 121.223 -0.179 0.000 2.436 379 L HA 0.239 4.575 4.340 -0.007 0.000 0.265 379 L C 0.969 177.829 176.870 -0.017 0.000 1.168 379 L CA -0.211 54.560 54.840 -0.115 0.000 0.815 379 L CB 0.337 42.253 42.059 -0.239 0.000 1.109 379 L HN 0.151 nan 8.230 nan 0.000 0.462 380 D N -1.117 119.287 120.400 0.006 0.000 2.494 380 D HA 0.146 4.782 4.640 -0.007 0.000 0.259 380 D C 0.308 176.567 176.300 -0.069 0.000 1.109 380 D CA -0.681 53.306 54.000 -0.021 0.000 1.040 380 D CB 0.693 41.466 40.800 -0.044 0.000 1.175 380 D HN 0.335 nan 8.370 nan 0.000 0.584 381 D N -0.502 119.865 120.400 -0.056 0.000 2.158 381 D HA -0.200 4.436 4.640 -0.007 0.000 0.197 381 D C 1.992 178.032 176.300 -0.433 0.000 0.995 381 D CA 2.064 55.974 54.000 -0.149 0.000 0.846 381 D CB -0.289 40.633 40.800 0.202 0.000 0.941 381 D HN 0.502 nan 8.370 nan 0.000 0.456 382 S N 0.640 116.013 115.700 -0.545 0.000 2.402 382 S HA -0.137 4.328 4.470 -0.007 0.000 0.229 382 S C 1.471 175.900 174.600 -0.285 0.000 1.021 382 S CA 0.890 58.678 58.200 -0.686 0.000 0.974 382 S CB -0.021 62.619 63.200 -0.934 0.000 0.800 382 S HN 0.090 nan 8.310 nan 0.000 0.484 383 D N 2.138 122.433 120.400 -0.175 0.000 2.103 383 D HA 0.043 4.679 4.640 -0.007 0.000 0.199 383 D C 2.078 178.391 176.300 0.020 0.000 0.978 383 D CA 0.983 54.960 54.000 -0.039 0.000 0.829 383 D CB -0.474 40.326 40.800 -0.000 0.000 0.981 383 D HN 0.373 nan 8.370 nan 0.000 0.464 384 L N 1.112 122.319 121.223 -0.027 0.000 2.079 384 L HA -0.161 4.175 4.340 -0.007 0.000 0.210 384 L C 2.649 179.549 176.870 0.051 0.000 1.081 384 L CA 1.062 55.961 54.840 0.098 0.000 0.752 384 L CB -0.517 41.593 42.059 0.086 0.000 0.896 384 L HN -0.033 nan 8.230 nan 0.000 0.433 385 A N 0.597 123.266 122.820 -0.253 0.000 1.917 385 A HA -0.229 4.087 4.320 -0.007 0.000 0.219 385 A C 2.184 179.909 177.584 0.235 0.000 1.182 385 A CA 2.049 54.052 52.037 -0.056 0.000 0.633 385 A CB -0.729 18.231 19.000 -0.067 0.000 0.819 385 A HN 0.439 nan 8.150 nan 0.000 0.448 386 I N -2.483 118.201 120.570 0.189 0.000 2.406 386 I HA -0.100 4.066 4.170 -0.007 0.000 0.249 386 I C 2.307 178.588 176.117 0.272 0.000 1.122 386 I CA 1.026 62.463 61.300 0.229 0.000 1.431 386 I CB -0.410 37.694 38.000 0.174 0.000 1.087 386 I HN 0.369 nan 8.210 nan 0.000 0.424 387 F N 2.959 122.996 119.950 0.145 0.000 2.126 387 F HA -0.237 4.287 4.527 -0.006 0.000 0.299 387 F C 2.306 178.207 175.800 0.168 0.000 1.096 387 F CA 1.911 60.013 58.000 0.170 0.000 1.255 387 F CB -0.352 38.762 39.000 0.191 0.000 0.997 387 F HN 0.062 nan 8.300 nan 0.000 0.479 388 I N -1.208 119.392 120.570 0.051 0.000 2.546 388 I HA -0.002 4.164 4.170 -0.007 0.000 0.255 388 I C 2.288 178.440 176.117 0.058 0.000 1.163 388 I CA 1.315 62.578 61.300 -0.062 0.000 1.457 388 I CB -1.266 36.739 38.000 0.009 0.000 1.092 388 I HN 0.094 nan 8.210 nan 0.000 0.434 389 A N 1.657 124.603 122.820 0.210 0.000 1.898 389 A HA -0.064 4.252 4.320 -0.007 0.000 0.216 389 A C 2.413 180.042 177.584 0.074 0.000 1.181 389 A CA 1.949 54.098 52.037 0.185 0.000 0.620 389 A CB -1.055 18.075 19.000 0.218 0.000 0.819 389 A HN 0.337 nan 8.150 nan 0.000 0.442 390 V N 0.395 120.337 119.914 0.047 0.000 2.332 390 V HA -0.306 3.809 4.120 -0.007 0.000 0.248 390 V C 2.422 178.484 176.094 -0.053 0.000 1.055 390 V CA 2.110 64.422 62.300 0.020 0.000 1.038 390 V CB -0.754 31.106 31.823 0.061 0.000 0.651 390 V HN 0.581 nan 8.190 nan 0.000 0.450 391 I N -0.259 120.202 120.570 -0.182 0.000 2.127 391 I HA -0.297 3.868 4.170 -0.007 0.000 0.241 391 I C 2.299 178.386 176.117 -0.049 0.000 1.075 391 I CA 2.022 63.218 61.300 -0.174 0.000 1.334 391 I CB -0.372 37.454 38.000 -0.291 0.000 1.040 391 I HN 0.247 nan 8.210 nan 0.000 0.405 392 I N 0.215 120.775 120.570 -0.017 0.000 2.226 392 I HA -0.235 3.931 4.170 -0.007 0.000 0.245 392 I C 1.224 177.397 176.117 0.093 0.000 1.100 392 I CA 0.879 62.200 61.300 0.034 0.000 1.374 392 I CB -0.211 37.782 38.000 -0.011 0.000 1.057 392 I HN 0.180 nan 8.210 nan 0.000 0.413 393 L N 1.980 123.253 121.223 0.084 0.000 2.873 393 L HA 0.165 4.501 4.340 -0.007 0.000 0.236 393 L C 0.098 177.008 176.870 0.065 0.000 1.375 393 L CA 0.501 55.405 54.840 0.106 0.000 1.239 393 L CB -1.121 41.004 42.059 0.111 0.000 1.603 393 L HN 0.087 nan 8.230 nan 0.000 0.430 394 S N -0.000 115.730 115.700 0.050 0.000 2.430 394 S HA 0.316 4.782 4.470 -0.007 0.000 0.289 394 S C 1.390 175.996 174.600 0.011 0.000 1.143 394 S CA -0.397 57.816 58.200 0.022 0.000 1.067 394 S CB 1.641 64.844 63.200 0.006 0.000 0.964 394 S HN 0.588 nan 8.310 nan 0.000 0.485 395 G N 1.694 110.498 108.800 0.007 0.000 2.776 395 G HA2 -0.086 3.870 3.960 -0.007 0.000 0.209 395 G HA3 -0.086 3.870 3.960 -0.007 0.000 0.209 395 G C 0.667 175.551 174.900 -0.026 0.000 1.145 395 G CA 0.102 45.199 45.100 -0.005 0.000 0.791 395 G HN 0.779 nan 8.290 nan 0.000 0.530 396 D N -0.294 120.082 120.400 -0.040 0.000 2.424 396 D HA 0.060 4.696 4.640 -0.007 0.000 0.220 396 D C 0.492 176.717 176.300 -0.126 0.000 1.150 396 D CA -0.537 53.426 54.000 -0.063 0.000 0.831 396 D CB 0.111 40.885 40.800 -0.044 0.000 0.981 396 D HN -0.111 nan 8.370 nan 0.000 0.500 397 R N 1.660 122.063 120.500 -0.161 0.000 2.537 397 R HA 0.298 4.633 4.340 -0.007 0.000 0.280 397 R C -2.302 173.812 176.300 -0.311 0.000 1.058 397 R CA -1.947 53.945 56.100 -0.346 0.000 1.057 397 R CB -0.730 29.396 30.300 -0.290 0.000 0.973 397 R HN 0.121 nan 8.270 nan 0.000 0.438 398 P HA 0.086 nan 4.420 nan 0.000 0.268 398 P C 0.557 177.807 177.300 -0.085 0.000 1.204 398 P CA 0.506 63.486 63.100 -0.200 0.000 0.768 398 P CB 0.579 32.186 31.700 -0.155 0.000 0.842 399 G N 1.800 110.581 108.800 -0.031 0.000 2.141 399 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.242 399 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.242 399 G C -0.057 174.846 174.900 0.005 0.000 0.982 399 G CA -0.478 44.627 45.100 0.009 0.000 0.662 399 G HN 0.448 nan 8.290 nan 0.000 0.527 400 L N 0.253 121.467 121.223 -0.016 0.000 2.426 400 L HA 0.341 4.677 4.340 -0.007 0.000 0.271 400 L C 2.060 178.923 176.870 -0.012 0.000 1.169 400 L CA -0.547 54.285 54.840 -0.012 0.000 0.836 400 L CB 0.684 42.730 42.059 -0.022 0.000 1.112 400 L HN 0.098 nan 8.230 nan 0.000 0.465 401 L N 2.093 123.308 121.223 -0.013 0.000 2.121 401 L HA 0.032 4.368 4.340 -0.007 0.000 0.200 401 L C 0.291 177.151 176.870 -0.016 0.000 1.077 401 L CA 0.925 55.757 54.840 -0.013 0.000 0.766 401 L CB -0.091 41.959 42.059 -0.015 0.000 0.931 401 L HN 0.674 nan 8.230 nan 0.000 0.452 402 N N -0.641 118.047 118.700 -0.021 0.000 2.626 402 N HA 0.206 4.942 4.740 -0.007 0.000 0.242 402 N C 0.529 176.028 175.510 -0.018 0.000 1.005 402 N CA -0.288 52.751 53.050 -0.019 0.000 0.905 402 N CB 2.086 40.559 38.487 -0.024 0.000 1.128 402 N HN -0.160 nan 8.380 nan 0.000 0.512 403 V N 1.577 121.483 119.914 -0.013 0.000 2.453 403 V HA -0.208 3.908 4.120 -0.007 0.000 0.247 403 V C 2.401 178.492 176.094 -0.004 0.000 1.048 403 V CA 1.562 63.856 62.300 -0.009 0.000 1.049 403 V CB -0.264 31.553 31.823 -0.010 0.000 0.672 403 V HN 0.546 nan 8.190 nan 0.000 0.457 404 K N 1.189 121.586 120.400 -0.004 0.000 2.009 404 K HA -0.132 4.183 4.320 -0.007 0.000 0.210 404 K C -0.122 176.480 176.600 0.002 0.000 1.049 404 K CA 2.062 58.349 56.287 0.000 0.000 0.929 404 K CB -1.521 30.979 32.500 -0.001 0.000 0.714 404 K HN 0.412 nan 8.250 nan 0.000 0.440 405 P HA -0.121 nan 4.420 nan 0.000 0.220 405 P C 1.300 178.603 177.300 0.005 0.000 1.148 405 P CA 1.327 64.425 63.100 -0.003 0.000 0.803 405 P CB -0.022 31.668 31.700 -0.016 0.000 0.782 406 I N 0.343 120.916 120.570 0.005 0.000 2.202 406 I HA -0.206 3.960 4.170 -0.007 0.000 0.242 406 I C 2.527 178.664 176.117 0.033 0.000 1.091 406 I CA 1.541 62.855 61.300 0.022 0.000 1.368 406 I CB -0.740 37.272 38.000 0.019 0.000 1.058 406 I HN -0.048 nan 8.210 nan 0.000 0.410 407 E N 0.725 120.939 120.200 0.024 0.000 2.110 407 E HA -0.227 4.119 4.350 -0.007 0.000 0.193 407 E C 1.700 178.320 176.600 0.033 0.000 0.988 407 E CA 1.232 57.649 56.400 0.029 0.000 0.804 407 E CB -0.097 29.616 29.700 0.021 0.000 0.745 407 E HN 0.445 nan 8.360 nan 0.000 0.458 408 D N 0.713 121.129 120.400 0.027 0.000 2.123 408 D HA -0.154 4.481 4.640 -0.007 0.000 0.196 408 D C 1.960 178.281 176.300 0.035 0.000 0.992 408 D CA 0.950 54.966 54.000 0.027 0.000 0.833 408 D CB -0.176 40.634 40.800 0.018 0.000 0.954 408 D HN 0.200 nan 8.370 nan 0.000 0.455 409 I N 0.505 121.099 120.570 0.040 0.000 2.202 409 I HA -0.245 3.921 4.170 -0.007 0.000 0.242 409 I C 2.613 178.769 176.117 0.065 0.000 1.091 409 I CA 0.941 62.273 61.300 0.053 0.000 1.368 409 I CB -0.260 37.780 38.000 0.067 0.000 1.058 409 I HN -0.019 nan 8.210 nan 0.000 0.410 410 Q N 0.761 120.601 119.800 0.067 0.000 2.135 410 Q HA -0.259 4.076 4.340 -0.007 0.000 0.204 410 Q C 1.715 177.765 176.000 0.083 0.000 0.981 410 Q CA 1.842 57.690 55.803 0.076 0.000 0.856 410 Q CB 0.018 28.796 28.738 0.067 0.000 0.902 410 Q HN 0.448 nan 8.270 nan 0.000 0.425 411 D N 0.239 120.682 120.400 0.070 0.000 2.133 411 D HA -0.163 4.473 4.640 -0.007 0.000 0.195 411 D C 1.550 177.895 176.300 0.076 0.000 0.997 411 D CA 1.010 55.054 54.000 0.074 0.000 0.840 411 D CB -0.336 40.498 40.800 0.055 0.000 0.947 411 D HN 0.280 nan 8.370 nan 0.000 0.452 412 N N 0.140 118.878 118.700 0.063 0.000 2.188 412 N HA -0.047 4.688 4.740 -0.007 0.000 0.184 412 N C 2.065 177.618 175.510 0.071 0.000 1.018 412 N CA 0.338 53.422 53.050 0.056 0.000 0.858 412 N CB -0.230 38.283 38.487 0.043 0.000 0.989 412 N HN 0.262 nan 8.380 nan 0.000 0.426 413 L N 0.469 121.745 121.223 0.089 0.000 2.109 413 L HA -0.037 4.298 4.340 -0.007 0.000 0.207 413 L C 2.196 179.150 176.870 0.140 0.000 1.086 413 L CA 0.561 55.467 54.840 0.110 0.000 0.760 413 L CB -0.340 41.788 42.059 0.116 0.000 0.910 413 L HN 0.087 nan 8.230 nan 0.000 0.437 414 L N -0.764 120.558 121.223 0.165 0.000 2.046 414 L HA -0.226 4.110 4.340 -0.007 0.000 0.208 414 L C 2.718 179.692 176.870 0.173 0.000 1.077 414 L CA 1.325 56.324 54.840 0.266 0.000 0.747 414 L CB -0.407 41.821 42.059 0.282 0.000 0.896 414 L HN 0.325 nan 8.230 nan 0.000 0.432 415 Q N -0.575 119.278 119.800 0.089 0.000 2.119 415 Q HA -0.170 4.165 4.340 -0.007 0.000 0.201 415 Q C 2.428 178.401 176.000 -0.045 0.000 0.972 415 Q CA 1.412 57.216 55.803 0.002 0.000 0.847 415 Q CB -0.202 28.549 28.738 0.021 0.000 0.903 415 Q HN 0.565 nan 8.270 nan 0.000 0.433 416 A N 0.943 123.766 122.820 0.006 0.000 1.902 416 A HA -0.185 4.131 4.320 -0.007 0.000 0.217 416 A C 2.032 179.603 177.584 -0.021 0.000 1.181 416 A CA 1.164 53.205 52.037 0.006 0.000 0.623 416 A CB -0.573 18.458 19.000 0.052 0.000 0.818 416 A HN 0.341 nan 8.150 nan 0.000 0.443 417 L N 0.116 121.339 121.223 -0.001 0.000 2.027 417 L HA -0.131 4.205 4.340 -0.007 0.000 0.206 417 L C 2.265 178.976 176.870 -0.264 0.000 1.074 417 L CA 2.660 57.494 54.840 -0.009 0.000 0.745 417 L CB -0.754 41.428 42.059 0.205 0.000 0.898 417 L HN 0.607 nan 8.230 nan 0.000 0.433 418 E N -0.750 119.077 120.200 -0.622 0.000 2.070 418 E HA -0.297 4.049 4.350 -0.007 0.000 0.197 418 E C 2.195 178.563 176.600 -0.387 0.000 1.004 418 E CA 1.902 57.748 56.400 -0.923 0.000 0.805 418 E CB -0.296 28.863 29.700 -0.903 0.000 0.744 418 E HN 0.434 nan 8.360 nan 0.000 0.451 419 L N 1.224 122.311 121.223 -0.227 0.000 2.056 419 L HA -0.182 4.154 4.340 -0.007 0.000 0.207 419 L C 2.478 179.292 176.870 -0.093 0.000 1.078 419 L CA 2.051 56.816 54.840 -0.126 0.000 0.749 419 L CB -0.746 41.265 42.059 -0.079 0.000 0.901 419 L HN 0.164 nan 8.230 nan 0.000 0.433 420 Q N -0.300 119.450 119.800 -0.082 0.000 2.096 420 Q HA -0.201 4.135 4.340 -0.007 0.000 0.204 420 Q C 2.035 178.020 176.000 -0.025 0.000 0.982 420 Q CA 2.290 58.062 55.803 -0.050 0.000 0.850 420 Q CB -0.534 28.186 28.738 -0.030 0.000 0.901 420 Q HN 0.624 nan 8.270 nan 0.000 0.422 421 L N -0.083 121.127 121.223 -0.022 0.000 2.109 421 L HA -0.092 4.244 4.340 -0.007 0.000 0.207 421 L C 2.610 179.510 176.870 0.050 0.000 1.086 421 L CA 1.334 56.222 54.840 0.079 0.000 0.760 421 L CB -0.523 41.542 42.059 0.009 0.000 0.910 421 L HN 0.221 nan 8.230 nan 0.000 0.437 422 K N 0.634 121.012 120.400 -0.037 0.000 2.103 422 K HA -0.176 4.139 4.320 -0.007 0.000 0.207 422 K C 2.018 178.598 176.600 -0.034 0.000 1.048 422 K CA 1.351 57.617 56.287 -0.036 0.000 0.930 422 K CB -0.029 32.433 32.500 -0.063 0.000 0.716 422 K HN 0.282 nan 8.250 nan 0.000 0.444 423 L N -0.107 121.088 121.223 -0.048 0.000 2.270 423 L HA -0.041 4.294 4.340 -0.007 0.000 0.210 423 L C 1.880 178.689 176.870 -0.101 0.000 1.104 423 L CA 0.479 55.281 54.840 -0.063 0.000 0.804 423 L CB -0.114 41.909 42.059 -0.061 0.000 0.937 423 L HN 0.140 nan 8.230 nan 0.000 0.450 424 N N -1.879 116.739 118.700 -0.137 0.000 2.414 424 N HA 0.028 4.764 4.740 -0.007 0.000 0.177 424 N C 0.091 175.254 175.510 -0.577 0.000 1.062 424 N CA 0.411 53.259 53.050 -0.336 0.000 0.890 424 N CB 0.560 38.827 38.487 -0.367 0.000 1.070 424 N HN 0.202 nan 8.380 nan 0.000 0.454 425 H N -0.591 118.442 119.070 -0.061 0.000 2.797 425 H HA 0.347 4.903 4.556 -0.000 0.000 0.372 425 H C -2.219 173.083 175.328 -0.044 0.000 1.168 425 H CA -1.650 54.365 56.048 -0.055 0.000 1.163 425 H CB 1.208 30.933 29.762 -0.061 0.000 1.778 425 H HN -0.194 nan 8.280 nan 0.000 0.551 426 P HA -0.200 nan 4.420 nan 0.000 0.188 426 P C -0.392 176.938 177.300 0.050 0.000 0.979 426 P CA 0.833 63.968 63.100 0.059 0.000 0.855 426 P CB -0.313 31.428 31.700 0.069 0.000 0.952 427 E N 0.517 120.733 120.200 0.026 0.000 2.199 427 E HA -0.268 4.078 4.350 -0.007 0.000 0.208 427 E C 1.255 177.869 176.600 0.024 0.000 1.310 427 E CA 1.167 57.578 56.400 0.018 0.000 0.709 427 E CB -1.433 28.270 29.700 0.005 0.000 1.127 427 E HN 0.566 nan 8.360 nan 0.000 0.354 428 S N -1.642 114.078 115.700 0.034 0.000 2.382 428 S HA -0.250 4.216 4.470 -0.007 0.000 0.228 428 S C 1.960 176.603 174.600 0.071 0.000 1.027 428 S CA 1.191 59.415 58.200 0.040 0.000 0.991 428 S CB -0.217 62.999 63.200 0.027 0.000 0.823 428 S HN 0.548 nan 8.310 nan 0.000 0.469 429 S N 0.811 116.560 115.700 0.082 0.000 2.428 429 S HA -0.064 4.402 4.470 -0.007 0.000 0.230 429 S C 2.059 176.750 174.600 0.152 0.000 1.014 429 S CA 0.769 59.067 58.200 0.163 0.000 0.957 429 S CB -0.557 62.716 63.200 0.122 0.000 0.784 429 S HN 0.693 nan 8.310 nan 0.000 0.499 430 Q N 0.228 120.073 119.800 0.075 0.000 2.096 430 Q HA 0.029 4.365 4.340 -0.007 0.000 0.197 430 Q C 2.142 178.151 176.000 0.014 0.000 0.964 430 Q CA 1.085 56.908 55.803 0.034 0.000 0.838 430 Q CB -0.251 28.493 28.738 0.010 0.000 0.906 430 Q HN 0.522 nan 8.270 nan 0.000 0.444 431 L N 0.334 121.559 121.223 0.002 0.000 2.012 431 L HA -0.153 4.182 4.340 -0.007 0.000 0.210 431 L C 2.034 178.915 176.870 0.017 0.000 1.073 431 L CA 1.706 56.511 54.840 -0.059 0.000 0.748 431 L CB -0.918 41.054 42.059 -0.144 0.000 0.891 431 L HN 0.323 nan 8.230 nan 0.000 0.431 432 F N 0.636 120.539 119.950 -0.079 0.000 2.065 432 F HA -0.295 4.228 4.527 -0.007 0.000 0.298 432 F C 2.372 178.165 175.800 -0.012 0.000 1.112 432 F CA 1.633 59.613 58.000 -0.034 0.000 1.212 432 F CB -1.123 37.877 39.000 -0.001 0.000 0.975 432 F HN 0.204 nan 8.300 nan 0.000 0.476 433 A N -0.149 122.648 122.820 -0.039 0.000 1.877 433 A HA -0.229 4.087 4.320 -0.007 0.000 0.216 433 A C 2.268 179.796 177.584 -0.094 0.000 1.186 433 A CA 2.009 53.969 52.037 -0.129 0.000 0.620 433 A CB -0.711 18.259 19.000 -0.049 0.000 0.822 433 A HN 0.463 nan 8.150 nan 0.000 0.443 434 K N -0.940 119.421 120.400 -0.065 0.000 2.097 434 K HA -0.063 4.252 4.320 -0.007 0.000 0.205 434 K C 1.862 178.419 176.600 -0.072 0.000 1.050 434 K CA 1.193 57.441 56.287 -0.066 0.000 0.938 434 K CB -0.290 32.157 32.500 -0.089 0.000 0.718 434 K HN 0.366 nan 8.250 nan 0.000 0.442 435 L N 1.253 122.410 121.223 -0.109 0.000 2.056 435 L HA -0.104 4.231 4.340 -0.007 0.000 0.207 435 L C 1.747 178.646 176.870 0.048 0.000 1.078 435 L CA 1.562 56.316 54.840 -0.144 0.000 0.749 435 L CB -0.355 41.580 42.059 -0.206 0.000 0.901 435 L HN 0.145 nan 8.230 nan 0.000 0.433 436 L N -1.053 120.179 121.223 0.015 0.000 2.131 436 L HA -0.214 4.122 4.340 -0.007 0.000 0.210 436 L C 2.559 179.494 176.870 0.108 0.000 1.092 436 L CA 1.096 55.977 54.840 0.068 0.000 0.759 436 L CB -0.603 41.357 42.059 -0.164 0.000 0.903 436 L HN 0.355 nan 8.230 nan 0.000 0.435 437 Q N 0.565 120.403 119.800 0.063 0.000 2.170 437 Q HA -0.183 4.152 4.340 -0.007 0.000 0.203 437 Q C 2.035 178.138 176.000 0.171 0.000 0.976 437 Q CA 1.421 57.276 55.803 0.086 0.000 0.858 437 Q CB -0.003 28.764 28.738 0.049 0.000 0.907 437 Q HN 0.169 nan 8.270 nan 0.000 0.433 438 K N -0.273 120.280 120.400 0.255 0.000 2.281 438 K HA -0.112 4.203 4.320 -0.007 0.000 0.203 438 K C 1.801 178.641 176.600 0.400 0.000 1.046 438 K CA 0.996 57.536 56.287 0.422 0.000 0.938 438 K CB -0.318 32.541 32.500 0.598 0.000 0.737 438 K HN 0.386 nan 8.250 nan 0.000 0.458 439 M N 0.338 120.136 119.600 0.331 0.000 2.080 439 M HA -0.143 4.333 4.480 -0.007 0.000 0.260 439 M C 2.039 178.417 176.300 0.130 0.000 1.068 439 M CA 1.781 57.201 55.300 0.200 0.000 1.109 439 M CB -1.717 30.965 32.600 0.137 0.000 1.342 439 M HN 0.057 nan 8.290 nan 0.000 0.405 440 T N 0.953 115.580 114.554 0.122 0.000 2.684 440 T HA -0.161 4.184 4.350 -0.007 0.000 0.267 440 T C 1.352 176.106 174.700 0.090 0.000 1.036 440 T CA 1.884 64.038 62.100 0.089 0.000 1.148 440 T CB -0.475 68.439 68.868 0.077 0.000 0.863 440 T HN 0.305 nan 8.240 nan 0.000 0.436 441 D N 0.858 121.340 120.400 0.137 0.000 2.133 441 D HA -0.062 4.574 4.640 -0.007 0.000 0.195 441 D C 1.956 178.249 176.300 -0.011 0.000 0.997 441 D CA 0.544 54.628 54.000 0.139 0.000 0.840 441 D CB -0.425 40.583 40.800 0.346 0.000 0.947 441 D HN 0.126 nan 8.370 nan 0.000 0.452 442 L N 0.767 121.968 121.223 -0.038 0.000 2.017 442 L HA -0.074 4.262 4.340 -0.007 0.000 0.208 442 L C 2.235 179.102 176.870 -0.005 0.000 1.073 442 L CA 1.573 56.334 54.840 -0.131 0.000 0.745 442 L CB -0.683 41.349 42.059 -0.045 0.000 0.894 442 L HN 0.062 nan 8.230 nan 0.000 0.432 443 R N -1.502 119.023 120.500 0.042 0.000 2.148 443 R HA -0.132 4.204 4.340 -0.007 0.000 0.227 443 R C 2.098 178.436 176.300 0.063 0.000 1.103 443 R CA 1.035 57.180 56.100 0.074 0.000 0.983 443 R CB -0.664 29.679 30.300 0.071 0.000 0.874 443 R HN 0.392 nan 8.270 nan 0.000 0.451 444 Q N 1.265 121.083 119.800 0.031 0.000 2.049 444 Q HA -0.013 4.323 4.340 -0.007 0.000 0.198 444 Q C 2.209 178.206 176.000 -0.006 0.000 0.971 444 Q CA 0.896 56.711 55.803 0.020 0.000 0.833 444 Q CB -0.313 28.437 28.738 0.020 0.000 0.896 444 Q HN 0.495 nan 8.270 nan 0.000 0.434 445 I N 0.082 120.608 120.570 -0.073 0.000 2.163 445 I HA -0.255 3.911 4.170 -0.007 0.000 0.243 445 I C 2.392 178.482 176.117 -0.045 0.000 1.085 445 I CA 1.513 62.705 61.300 -0.179 0.000 1.347 445 I CB -0.394 37.295 38.000 -0.519 0.000 1.044 445 I HN 0.201 nan 8.210 nan 0.000 0.408 446 V N 0.395 120.376 119.914 0.113 0.000 2.295 446 V HA -0.300 3.816 4.120 -0.007 0.000 0.246 446 V C 2.506 178.723 176.094 0.205 0.000 1.049 446 V CA 2.538 65.006 62.300 0.280 0.000 1.024 446 V CB -1.073 30.921 31.823 0.284 0.000 0.648 446 V HN 0.476 nan 8.190 nan 0.000 0.447 447 T N -0.088 114.543 114.554 0.129 0.000 2.635 447 T HA -0.300 4.045 4.350 -0.007 0.000 0.267 447 T C 1.885 176.616 174.700 0.052 0.000 1.040 447 T CA 2.089 64.242 62.100 0.088 0.000 1.156 447 T CB -0.319 68.586 68.868 0.063 0.000 0.863 447 T HN 0.740 nan 8.240 nan 0.000 0.430 448 E N 0.066 120.286 120.200 0.033 0.000 2.118 448 E HA -0.270 4.076 4.350 -0.007 0.000 0.195 448 E C 2.049 178.644 176.600 -0.008 0.000 0.992 448 E CA 1.479 57.874 56.400 -0.008 0.000 0.804 448 E CB -0.205 29.482 29.700 -0.023 0.000 0.741 448 E HN 0.702 nan 8.360 nan 0.000 0.458 449 H N 0.139 119.195 119.070 -0.023 0.000 2.357 449 H HA -0.096 4.456 4.556 -0.006 0.000 0.301 449 H C 2.165 177.479 175.328 -0.023 0.000 1.082 449 H CA 2.254 58.318 56.048 0.027 0.000 1.342 449 H CB -0.145 29.716 29.762 0.165 0.000 1.389 449 H HN 0.184 nan 8.280 nan 0.000 0.511 450 V N -0.503 119.386 119.914 -0.041 0.000 2.490 450 V HA -0.223 3.893 4.120 -0.007 0.000 0.250 450 V C 1.914 177.893 176.094 -0.193 0.000 1.061 450 V CA 2.001 64.183 62.300 -0.198 0.000 1.064 450 V CB -0.637 31.145 31.823 -0.069 0.000 0.670 450 V HN 0.485 nan 8.190 nan 0.000 0.461 451 Q N -0.363 119.355 119.800 -0.137 0.000 2.096 451 Q HA -0.151 4.185 4.340 -0.007 0.000 0.204 451 Q C 2.271 178.140 176.000 -0.218 0.000 0.982 451 Q CA 1.976 57.693 55.803 -0.145 0.000 0.850 451 Q CB -0.323 28.348 28.738 -0.112 0.000 0.901 451 Q HN 0.532 nan 8.270 nan 0.000 0.422 452 L N 0.338 121.375 121.223 -0.311 0.000 2.046 452 L HA -0.149 4.187 4.340 -0.007 0.000 0.208 452 L C 2.047 178.717 176.870 -0.333 0.000 1.077 452 L CA 1.550 56.103 54.840 -0.477 0.000 0.747 452 L CB -0.857 40.663 42.059 -0.898 0.000 0.896 452 L HN 0.283 nan 8.230 nan 0.000 0.432 453 L N -1.263 119.811 121.223 -0.250 0.000 2.079 453 L HA -0.275 4.060 4.340 -0.007 0.000 0.210 453 L C 2.578 179.352 176.870 -0.161 0.000 1.081 453 L CA 1.136 55.877 54.840 -0.165 0.000 0.752 453 L CB -0.400 41.463 42.059 -0.326 0.000 0.896 453 L HN 0.388 nan 8.230 nan 0.000 0.433 454 Q N -0.801 118.897 119.800 -0.169 0.000 2.124 454 Q HA -0.180 4.156 4.340 -0.007 0.000 0.202 454 Q C 2.338 178.261 176.000 -0.128 0.000 0.977 454 Q CA 1.458 57.185 55.803 -0.126 0.000 0.850 454 Q CB -0.165 28.509 28.738 -0.107 0.000 0.901 454 Q HN 0.372 nan 8.270 nan 0.000 0.429 455 V N 1.105 120.919 119.914 -0.168 0.000 2.295 455 V HA -0.267 3.849 4.120 -0.007 0.000 0.246 455 V C 2.200 178.184 176.094 -0.184 0.000 1.049 455 V CA 1.329 63.522 62.300 -0.179 0.000 1.024 455 V CB -0.484 31.200 31.823 -0.232 0.000 0.648 455 V HN 0.362 nan 8.190 nan 0.000 0.447 456 I N 0.237 120.673 120.570 -0.223 0.000 2.163 456 I HA -0.274 3.891 4.170 -0.007 0.000 0.243 456 I C 2.455 178.497 176.117 -0.126 0.000 1.085 456 I CA 1.855 63.013 61.300 -0.236 0.000 1.347 456 I CB -1.250 36.569 38.000 -0.301 0.000 1.044 456 I HN 0.395 nan 8.210 nan 0.000 0.408 457 K N 1.142 121.486 120.400 -0.092 0.000 2.074 457 K HA -0.220 4.096 4.320 -0.007 0.000 0.209 457 K C 2.068 178.643 176.600 -0.041 0.000 1.048 457 K CA 1.681 57.941 56.287 -0.046 0.000 0.926 457 K CB 0.059 32.536 32.500 -0.039 0.000 0.713 457 K HN 0.275 nan 8.250 nan 0.000 0.444 458 K N -0.767 119.597 120.400 -0.060 0.000 2.186 458 K HA -0.040 4.275 4.320 -0.007 0.000 0.202 458 K C 1.985 178.558 176.600 -0.045 0.000 1.052 458 K CA 1.593 57.851 56.287 -0.049 0.000 0.965 458 K CB 0.199 32.665 32.500 -0.057 0.000 0.746 458 K HN 0.354 nan 8.250 nan 0.000 0.457 459 T N -1.116 113.402 114.554 -0.060 0.000 3.037 459 T HA 0.081 4.427 4.350 -0.007 0.000 0.251 459 T C 0.435 175.124 174.700 -0.018 0.000 1.079 459 T CA 0.036 62.108 62.100 -0.047 0.000 1.067 459 T CB 0.271 69.097 68.868 -0.070 0.000 0.948 459 T HN -0.096 nan 8.240 nan 0.000 0.496 460 E N 2.566 122.759 120.200 -0.013 0.000 2.916 460 E HA 0.210 4.556 4.350 -0.007 0.000 0.217 460 E C 0.682 177.296 176.600 0.024 0.000 1.100 460 E CA -0.121 56.295 56.400 0.026 0.000 0.891 460 E CB 0.800 30.544 29.700 0.073 0.000 1.311 460 E HN 0.563 nan 8.360 nan 0.000 0.421 461 T N -2.026 112.538 114.554 0.017 0.000 3.035 461 T HA -0.139 4.206 4.350 -0.007 0.000 0.268 461 T C 0.946 175.661 174.700 0.025 0.000 1.109 461 T CA 0.794 62.904 62.100 0.017 0.000 1.119 461 T CB -0.080 68.794 68.868 0.010 0.000 0.900 461 T HN 0.184 nan 8.240 nan 0.000 0.503 462 D N 0.039 120.458 120.400 0.030 0.000 2.336 462 D HA 0.095 4.731 4.640 -0.007 0.000 0.229 462 D C 0.512 176.841 176.300 0.048 0.000 1.061 462 D CA -0.015 54.005 54.000 0.033 0.000 0.875 462 D CB -0.066 40.752 40.800 0.029 0.000 0.904 462 D HN 0.397 nan 8.370 nan 0.000 0.525 463 M N 0.768 120.403 119.600 0.058 0.000 2.393 463 M HA 0.288 4.764 4.480 -0.007 0.000 0.299 463 M C -1.237 175.117 176.300 0.090 0.000 1.103 463 M CA -0.440 54.913 55.300 0.088 0.000 0.910 463 M CB 2.516 35.180 32.600 0.107 0.000 1.659 463 M HN 0.030 nan 8.290 nan 0.000 0.445 464 S N 2.694 118.463 115.700 0.115 0.000 2.607 464 S HA 0.657 5.123 4.470 -0.007 0.000 0.273 464 S C -1.244 173.460 174.600 0.173 0.000 1.148 464 S CA -1.028 57.245 58.200 0.122 0.000 0.833 464 S CB 1.422 64.669 63.200 0.079 0.000 1.130 464 S HN 0.494 nan 8.310 nan 0.000 0.470 465 L N 3.521 124.856 121.223 0.187 0.000 2.490 465 L HA 0.268 4.603 4.340 -0.007 0.000 0.274 465 L C 1.227 178.212 176.870 0.192 0.000 1.201 465 L CA 0.523 55.499 54.840 0.227 0.000 0.869 465 L CB -0.567 41.642 42.059 0.250 0.000 1.123 465 L HN 0.918 nan 8.230 nan 0.000 0.484 466 H N 5.957 125.091 119.070 0.107 0.000 3.152 466 H HA -0.082 4.470 4.556 -0.006 0.000 0.319 466 H C -1.576 173.793 175.328 0.068 0.000 0.994 466 H CA -0.545 55.548 56.048 0.075 0.000 1.370 466 H CB 0.852 30.646 29.762 0.053 0.000 1.322 466 H HN 0.428 nan 8.280 nan 0.000 0.590 467 P HA -0.227 nan 4.420 nan 0.000 0.218 467 P C 1.801 179.161 177.300 0.100 0.000 1.154 467 P CA 1.064 64.135 63.100 -0.049 0.000 0.872 467 P CB 0.121 31.724 31.700 -0.162 0.000 0.790 468 L N -1.202 120.193 121.223 0.286 0.000 2.046 468 L HA -0.127 4.209 4.340 -0.007 0.000 0.208 468 L C 2.169 179.108 176.870 0.115 0.000 1.077 468 L CA 1.783 56.737 54.840 0.189 0.000 0.747 468 L CB -1.249 40.909 42.059 0.166 0.000 0.896 468 L HN -0.106 nan 8.230 nan 0.000 0.432 469 L N -1.265 120.066 121.223 0.180 0.000 2.109 469 L HA -0.169 4.167 4.340 -0.007 0.000 0.207 469 L C 2.620 179.620 176.870 0.217 0.000 1.086 469 L CA 0.993 55.928 54.840 0.157 0.000 0.760 469 L CB -0.624 41.589 42.059 0.257 0.000 0.910 469 L HN 0.381 nan 8.230 nan 0.000 0.437 470 Q N 0.059 119.987 119.800 0.213 0.000 2.096 470 Q HA -0.280 4.056 4.340 -0.007 0.000 0.204 470 Q C 2.117 178.191 176.000 0.123 0.000 0.982 470 Q CA 2.062 57.976 55.803 0.186 0.000 0.850 470 Q CB -0.042 28.769 28.738 0.121 0.000 0.901 470 Q HN 0.446 nan 8.270 nan 0.000 0.422 471 E N 1.081 121.324 120.200 0.071 0.000 2.077 471 E HA -0.175 4.170 4.350 -0.007 0.000 0.193 471 E C 1.691 178.281 176.600 -0.018 0.000 0.989 471 E CA 1.227 57.643 56.400 0.027 0.000 0.800 471 E CB -0.351 29.360 29.700 0.019 0.000 0.746 471 E HN 0.359 nan 8.360 nan 0.000 0.452 472 I N -0.326 120.202 120.570 -0.070 0.000 2.226 472 I HA -0.258 3.908 4.170 -0.007 0.000 0.245 472 I C 1.669 177.648 176.117 -0.230 0.000 1.100 472 I CA 1.228 62.408 61.300 -0.200 0.000 1.374 472 I CB -0.274 37.551 38.000 -0.291 0.000 1.057 472 I HN 0.176 nan 8.210 nan 0.000 0.413 473 Y N 1.319 121.614 120.300 -0.009 0.000 2.519 473 Y HA 0.058 4.603 4.550 -0.007 0.000 0.287 473 Y C 1.756 177.639 175.900 -0.028 0.000 1.128 473 Y CA 0.175 58.259 58.100 -0.027 0.000 1.282 473 Y CB -0.877 37.586 38.460 0.005 0.000 1.027 473 Y HN 0.007 nan 8.280 nan 0.000 0.551 474 K N 2.097 122.562 120.400 0.109 0.000 2.436 474 K HA 0.405 4.721 4.320 -0.007 0.000 0.282 474 K C 0.548 177.174 176.600 0.043 0.000 1.044 474 K CA 0.528 56.857 56.287 0.069 0.000 1.028 474 K CB -1.887 30.642 32.500 0.048 0.000 0.919 474 K HN 0.629 nan 8.250 nan 0.000 0.474 475 D N 0.000 120.434 120.400 0.057 0.000 6.856 475 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 475 D CA 0.000 54.040 54.000 0.066 0.000 0.868 475 D CB 0.000 40.839 40.800 0.065 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683